<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274244</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</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="2.47426"
                        y3="2.60484"
                        z3="2.93585"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.80571"
                        y3="-0.3134"
                        z3="1.6239"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.25597"
                        y3="0.59642"
                        z3="-2.49944"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.25803"
                        y3="-1.90958"
                        z3="-0.7886"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.27338"
                        y3="-0.59643"
                        z3="0.33574"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.37402"
                        y3="0.13143"
                        z3="-0.33842"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.68472"
                        y3="-0.51085"
                        z3="0.21444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.37305"
                        y3="-0.05445"
                        z3="-1.88321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.32644"
                        y3="1.61906"
                        z3="0.03234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00793"
                        y3="-1.35451"
                        z3="0.6338"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.06438"
                        y3="-0.57742"
                        z3="-0.1148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.23719"
                        y3="-0.53575"
                        z3="0.80228"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.41144"
                        y3="-0.83292"
                        z3="0.05776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.27449"
                        y3="0.53561"
                        z3="1.69374"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58464"
                        y3="-0.08425"
                        z3="0.20131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.45273"
                        y3="1.28157"
                        z3="1.82924"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6029"
                        y3="0.9884"
                        z3="1.10017"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.39569"
                        y3="-2.30875"
                        z3="-1.59145"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.58548"
                        y3="-0.01361"
                        z3="-0.18712"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.71896"
                        y3="-1.59469"
                        z3="0.00217"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.30711"
                        y3="0.31789"
                        z3="-2.33732"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.22304"
                        y3="-1.11397"
                        z3="-2.16812"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.35781"
                        y3="2.0738"
                        z3="-0.1963"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4973"
                        y3="1.74123"
                        z3="1.11556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.11192"
                        y3="2.19071"
                        z3="-0.47134"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.38127"
                        y3="-1.69657"
                        z3="1.6259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.20796"
                        y3="-2.29336"
                        z3="0.0686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.70356"
                        y3="-0.05969"
                        z3="-1.02211"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.38997"
                        y3="0.79111"
                        z3="2.28174"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.99658"
                        y3="-0.6612"
                        z3="2.07417"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.33507"
                        y3="1.56922"
                        z3="-2.40526"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.47829"
                        y3="-0.31772"
                        z3="-0.3698"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.50761"
                        y3="1.58409"
                        z3="1.22533"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.68164"
                        y3="-1.50294"
                        z3="-2.27356"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.98555"
                        y3="-3.16408"
                        z3="-2.14525"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.22523"
                        y3="-2.61882"
                        z3="-0.94975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C13H18ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H18ClNO3/c1-13(8-16,9-17)15-6-5-10-7-11(14)3-4-12(10)18-2/h3-4,6-7,16-17H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,18,17,15,10,11,14,7,8,12,16,13,6,1,5,2,3,4/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:36ClOOON2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s6;s6;;s5s10;s10;s4s12;s12;s13;s1s14;s15s16;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s14;s2;s3;s15;s17;s18;s18;s18;/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-15311.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=000274244.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000274244</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 16 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">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 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 12 12 13 14 14 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">16 7 30 8 31 13 18 6 11 7 8 9 19 20 21 22 23 24 25 11 12 26 27 28 13 14 15 16 29 17 32 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7251 1.4284 0.9891 1.4322 0.9805 1.3781 1.4485 1.4818 1.2904 1.5608 1.5559 1.5339 1.1045 1.105 1.1033 1.1074 1.0942 1.1034 1.0943 1.5101 1.4997 1.1138 1.1169 1.1052 1.4218 1.3942 1.3991 1.4011 1.0924 1.3996 1.0859 1.393 1.0904 1.0938 1.0984 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">7 8 13 6 5 5 5 7 7 8 2 2 2 6 6 19 3 3 3 6 6 21 6 6 6 23 23 24 11 11 11 12 12 26 5 5 10 10 10 13 4 4 12 12 12 16 13 13 17 1 1 14 15 15 16 4 4 4 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">30 31 18 11 7 8 9 8 9 9 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 10 28 28 13 14 14 12 15 15 16 29 29 17 32 32 14 17 17 16 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">109.3468 110.2808 117.9222 121.9956 105.0978 113.1137 110.0831 107.6403 109.8486 110.8442 111.3322 103.1467 108.8158 111.7665 111.1996 110.2727 111.9241 109.2604 102.6186 111.5792 111.7055 109.3701 112.3348 109.8692 111.9087 107.229 108.7923 106.4312 110.8292 111.4134 108.4771 110.2355 110.8106 104.9144 118.347 126.8298 114.8117 120.8476 120.9017 118.2507 113.1393 125.0598 121.8008 119.5675 120.1459 120.2866 119.1394 121.4027 119.4579 118.7454 119.1347 122.12 119.1215 120.213 120.6655 110.3631 101.5818 110.4048 110.9084 112.1165 110.9942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">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="79">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 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">30 30 30 31 31 31 18 18 13 13 13 11 11 11 6 6 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 12 12 26 26 27 27 11 11 26 26 27 27 10 10 14 14 10 10 13 13 4 4 12 12 12 12 29 29 13 13 32 32 1 1 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">7 7 7 8 8 8 13 13 18 18 18 6 6 6 11 11 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">6 19 20 6 21 22 12 15 34 35 36 7 8 9 10 28 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 5 28 5 28 5 28 13 14 13 14 13 14 4 15 4 15 16 29 16 29 17 32 17 32 1 17 1 17 16 33 16 33 15 33 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-55.2057 -175.2077 67.6961 -66.7601 57.3373 173.3298 -179.5903 0.3033 -62.3343 179.9787 62.1753 161.955 44.799 -79.8107 -179.6971 -0.9987 62.6716 177.434 -58.8524 -176.5018 -61.7394 61.9741 -55.7208 59.0416 -177.2449 -68.916 168.2938 45.5201 175.4324 52.6421 -70.1316 55.2789 -67.5113 169.715 55.759 -63.513 178.4838 171.0252 51.7533 -66.2499 -70.1465 170.5816 52.5784 -134.6308 46.5169 -11.4896 169.6582 103.5048 -75.3475 -107.6599 72.4099 128.5215 -51.4088 12.8278 -167.1024 0.04 -179.8576 179.972 0.0745 179.9837 -0.0514 0.0517 -179.9835 179.9831 0.0388 -0.132 179.9237 179.8682 -0.1227 -0.0966 179.9125 0.0616 -179.9538 -179.993 -0.0084 -179.926 0.0895 0.0648 -179.9198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">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|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11026 NPrTT= 55046 LenC2= 9601 LenP2D= 30457.</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= 224 RedAO= T EigKep= 5.22D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 18 out of a maximum of 186</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="102">0.00189 0.00263 0.00315 0.00329 0.00559 0.00648 0.00845 0.01051 0.01526 0.01960 0.01968 0.02008 0.02037 0.02101 0.02107 0.02115 0.02131 0.02151 0.02164 0.03043 0.04482 0.04608 0.05112 0.05284 0.05429 0.05448 0.05704 0.05742 0.05881 0.05919 0.06414 0.08040 0.09786 0.09968 0.10614 0.11632 0.11988 0.13161 0.13857 0.14158 0.14724 0.15750 0.15972 0.15993 0.16001 0.16001 0.16012 0.16032 0.16059 0.16169 0.16303 0.16626 0.16905 0.17513 0.19505 0.22078 0.22263 0.22477 0.22630 0.23578 0.24447 0.24958 0.25002 0.25302 0.25758 0.27139 0.27479 0.29005 0.30328 0.31510 0.31849 0.32225 0.32516 0.32878 0.33120 0.33179 0.33252 0.33312 0.33322 0.33863 0.34025 0.34370 0.34393 0.34458 0.34512 0.34653 0.34855 0.35330 0.37722 0.38728 0.40365 0.41358 0.41918 0.43898 0.44576 0.45842 0.46643 0.47209 0.48246 0.50292 0.51307 0.71438</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.17393275D-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">0.00231514 0.00000256 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000218 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">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 R34 R35 R36 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 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 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">3.45200 2.75056 1.89969 2.78203 1.87080 2.65549 2.76919 2.83588 2.45507 2.95962 2.93104 2.92715 2.08709 2.10383 2.10158 2.08574 2.08797 2.08484 2.09199 2.87265 2.87883 2.08440 2.09320 2.08921 2.69662 2.66791 2.67376 2.66343 2.06800 2.67243 2.06657 2.65327 2.06655 2.09190 2.07787 2.09228 1.80260 1.90143 2.05610 2.12703 1.80869 2.01027 1.88228 1.89097 1.91710 1.94861 1.92060 1.86958 1.93561 1.93051 1.90630 1.90109 2.00202 1.92570 1.82049 1.90037 1.92056 1.89101 1.94386 1.91066 1.93330 1.88490 1.90716 1.88229 1.94550 1.89735 1.88316 1.93750 1.90206 1.89691 2.10228 2.15080 2.03010 2.10126 2.11383 2.06794 2.00610 2.16651 2.11057 2.09551 2.08837 2.09931 2.09369 2.11535 2.07414 2.07775 2.08144 2.12400 2.07464 2.10264 2.10591 1.94052 1.83431 1.94149 1.91391 1.91576 1.91629 -0.66259 -2.76211 1.44861 -1.13565 1.01804 3.04549 -3.14042 -0.00050 -1.07094 -3.14041 1.06997 2.65551 0.59332 -1.59572 3.14149 0.00364 0.76874 2.83104 -1.35995 2.91192 -1.30897 0.78323 -1.23854 0.82376 2.91596 -1.31141 2.80459 0.73442 2.95623 0.78905 -1.28113 0.84288 -1.32430 2.88871 1.00544 -1.07780 3.13191 2.96535 0.88211 -1.19136 -1.21974 2.98021 0.90673 -2.16672 0.97137 -0.02553 3.11257 2.02868 -1.11640 -1.34727 1.77566 2.81792 -0.34233 0.72928 -2.43097 -0.01279 3.13042 -3.13620 0.00700 -3.12800 0.01351 -0.00472 3.13679 3.13822 -0.00375 -0.00514 3.13608 -3.13923 0.00062 0.00245 -3.14088 0.00091 -3.14079 -3.14031 0.00117 3.14119 -0.00030 0.00134 -3.14015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">-0.00009 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00014 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00011 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00010 -0.00008 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00007 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00008 0.00005 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">-0.00021 -0.00017 0.00006 -0.00010 0.00000 -0.00007 -0.00003 -0.00027 -0.00015 0.00007 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00006 0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00010 -0.00006 0.00006 0.00011 0.00006 -0.00005 0.00003 0.00006 0.00004 0.00005 0.00000 0.00004 -0.00022 -0.00018 -0.00005 -0.00004 0.00023 0.00000 -0.00018 -0.00005 0.00004 -0.00003 0.00002 0.00016 0.00009 -0.00017 -0.00008 -0.00002 -0.00013 0.00007 0.00010 -0.00008 0.00006 -0.00001 -0.00002 0.00011 0.00002 -0.00002 -0.00004 -0.00004 -0.00014 0.00006 0.00012 -0.00003 -0.00009 0.00010 0.00022 -0.00018 -0.00005 0.00000 -0.00002 0.00002 -0.00007 0.00014 -0.00008 0.00015 -0.00008 -0.00007 0.00005 -0.00001 -0.00004 0.00009 0.00015 -0.00023 0.00009 -0.00005 -0.00004 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00001 0.00020 0.00030 0.00018 -0.00126 -0.00140 -0.00133 0.00040 0.00003 0.00021 0.00019 0.00020 0.00077 0.00068 0.00085 0.00002 0.00109 0.00005 0.00016 -0.00002 0.00016 0.00026 0.00008 0.00012 0.00023 0.00005 0.00083 0.00089 0.00092 0.00057 0.00064 0.00066 0.00056 0.00063 0.00065 -0.00005 -0.00008 -0.00011 0.00015 0.00011 0.00009 0.00010 0.00007 0.00004 0.00119 0.00020 0.00110 0.00011 0.00131 0.00032 -0.00077 -0.00091 -0.00073 -0.00086 -0.00077 -0.00090 -0.00033 0.00003 -0.00020 0.00016 0.00009 0.00004 -0.00004 -0.00009 0.00014 0.00005 -0.00024 -0.00034 0.00002 0.00002 0.00007 0.00006 0.00021 -0.00016 0.00031 -0.00006 -0.00011 0.00027 -0.00010 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">-0.00036 -0.00013 -0.00001 0.00004 -0.00004 -0.00005 -0.00001 0.00001 0.00005 0.00028 0.00014 -0.00015 -0.00001 0.00003 0.00000 -0.00003 -0.00006 0.00000 -0.00002 -0.00011 0.00002 0.00005 -0.00002 0.00002 0.00005 -0.00008 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00014 0.00015 -0.00006 0.00043 0.00014 0.00013 0.00016 -0.00005 0.00009 -0.00042 0.00021 -0.00020 -0.00004 0.00012 -0.00001 -0.00009 -0.00016 0.00019 0.00005 -0.00011 0.00007 -0.00002 -0.00017 0.00004 -0.00016 0.00036 -0.00012 0.00007 -0.00025 0.00009 0.00010 0.00008 0.00005 -0.00006 -0.00009 0.00020 -0.00011 -0.00019 0.00013 0.00005 0.00007 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00009 -0.00006 0.00003 0.00005 -0.00008 0.00009 -0.00006 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00005 0.00008 -0.00006 0.00018 -0.00450 -0.00462 -0.00452 -0.00095 -0.00032 -0.00007 -0.00005 -0.00007 0.00154 0.00144 0.00178 0.00077 -0.00017 -0.00035 -0.00039 -0.00043 -0.00015 -0.00019 -0.00023 -0.00064 -0.00068 -0.00072 0.00002 -0.00002 0.00003 -0.00019 -0.00024 -0.00019 -0.00001 -0.00006 -0.00001 0.00119 0.00082 0.00080 0.00147 0.00110 0.00109 0.00121 0.00083 0.00082 -0.00127 -0.00040 -0.00128 -0.00040 -0.00125 -0.00037 -0.00007 -0.00025 -0.00006 -0.00024 -0.00006 -0.00024 0.00013 -0.00047 0.00031 -0.00029 0.00020 0.00026 0.00003 0.00008 -0.00018 -0.00017 0.00047 0.00049 0.00002 0.00006 -0.00003 0.00001 -0.00038 0.00015 -0.00039 0.00014 0.00015 -0.00038 0.00011 -0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">-0.00057 -0.00030 0.00005 -0.00006 -0.00004 -0.00011 -0.00003 -0.00025 -0.00010 0.00035 0.00016 -0.00018 0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00004 -0.00008 0.00005 0.00001 -0.00002 0.00002 -0.00005 -0.00014 0.00005 0.00012 0.00006 -0.00011 0.00003 0.00008 0.00006 0.00002 -0.00001 0.00004 -0.00036 -0.00004 -0.00011 0.00038 0.00037 0.00013 -0.00003 -0.00009 0.00013 -0.00044 0.00023 -0.00005 0.00006 -0.00005 -0.00009 -0.00011 -0.00029 0.00026 0.00015 -0.00019 0.00013 -0.00002 -0.00019 0.00014 -0.00015 0.00035 -0.00016 0.00003 -0.00040 0.00014 0.00022 0.00005 -0.00004 0.00003 0.00013 0.00002 -0.00016 -0.00019 0.00012 0.00007 0.00000 0.00012 -0.00012 0.00016 -0.00007 -0.00009 0.00003 0.00008 -0.00011 0.00012 0.00019 -0.00031 0.00018 -0.00012 -0.00006 0.00001 -0.00007 -0.00003 0.00003 0.00000 0.00006 0.00028 0.00023 0.00036 -0.00575 -0.00602 -0.00585 -0.00055 -0.00029 0.00014 0.00014 0.00013 0.00232 0.00212 0.00263 0.00080 0.00092 -0.00029 -0.00023 -0.00045 0.00001 0.00007 -0.00015 -0.00051 -0.00045 -0.00067 0.00085 0.00087 0.00094 0.00038 0.00040 0.00047 0.00055 0.00057 0.00064 0.00113 0.00073 0.00069 0.00162 0.00122 0.00118 0.00131 0.00090 0.00086 -0.00008 -0.00020 -0.00018 -0.00029 0.00006 -0.00006 -0.00084 -0.00115 -0.00079 -0.00110 -0.00083 -0.00114 -0.00019 -0.00044 0.00011 -0.00014 0.00029 0.00030 -0.00002 -0.00001 -0.00004 -0.00013 0.00023 0.00014 0.00004 0.00008 0.00003 0.00007 -0.00016 -0.00001 -0.00008 0.00008 0.00005 -0.00011 0.00001 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">3.45143 2.75026 1.89974 2.78197 1.87076 2.65538 2.76915 2.83563 2.45497 2.95997 2.93119 2.92697 2.08712 2.10386 2.10160 2.08573 2.08794 2.08486 2.09203 2.87257 2.87888 2.08441 2.09318 2.08923 2.69656 2.66777 2.67381 2.66355 2.06806 2.67233 2.06660 2.65335 2.06660 2.09192 2.07786 2.09231 1.80224 1.90139 2.05599 2.12742 1.80905 2.01040 1.88226 1.89088 1.91723 1.94817 1.92083 1.86953 1.93567 1.93046 1.90621 1.90099 2.00173 1.92596 1.82064 1.90018 1.92069 1.89099 1.94367 1.91080 1.93316 1.88525 1.90700 1.88232 1.94510 1.89749 1.88338 1.93755 1.90202 1.89694 2.10241 2.15082 2.02995 2.10108 2.11395 2.06801 2.00610 2.16663 2.11045 2.09567 2.08829 2.09923 2.09372 2.11543 2.07404 2.07786 2.08163 2.12369 2.07481 2.10252 2.10585 1.94053 1.83424 1.94146 1.91394 1.91576 1.91635 -0.66231 -2.76187 1.44897 -1.14140 1.01202 3.03964 -3.14097 -0.00079 -1.07080 -3.14027 1.07009 2.65783 0.59544 -1.59308 -3.14090 0.00456 0.76845 2.83081 -1.36040 2.91193 -1.30890 0.78308 -1.23905 0.82331 2.91529 -1.31055 2.80547 0.73536 2.95661 0.78945 -1.28066 0.84343 -1.32373 2.88935 1.00658 -1.07707 3.13261 2.96697 0.88333 -1.19018 -1.21843 2.98111 0.90760 -2.16681 0.97118 -0.02571 3.11227 2.02874 -1.11646 -1.34811 1.77451 2.81713 -0.34343 0.72845 -2.43212 -0.01298 3.12998 -3.13609 0.00686 -3.12771 0.01381 -0.00474 3.13678 3.13818 -0.00387 -0.00491 3.13622 -3.13919 0.00070 0.00249 -3.14081 0.00075 -3.14079 -3.14039 0.00125 3.14124 -0.00041 0.00135 -3.14030</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">0.000137 0.000026 0.009693 0.002316</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">-7.747941e-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="36">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 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 12 12 13 14 14 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">16 7 30 8 31 13 18 6 11 7 8 9 19 20 21 22 23 24 25 11 12 26 27 28 13 14 15 16 29 17 32 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8267 1.4555 1.0053 1.4722 0.99 1.4052 1.4654 1.5007 1.2992 1.5662 1.551 1.549 1.1044 1.1133 1.1121 1.1037 1.1049 1.1032 1.107 1.5201 1.5234 1.103 1.1077 1.1056 1.427 1.4118 1.4149 1.4094 1.0943 1.4142 1.0936 1.4041 1.0936 1.107 1.0996 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">7 8 13 6 5 5 5 7 7 8 2 2 2 6 6 19 3 3 3 6 6 21 6 6 6 23 23 24 11 11 11 12 12 26 5 5 10 10 10 13 4 4 12 12 12 16 13 13 17 1 1 14 15 15 16 4 4 4 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">30 31 18 11 7 8 9 8 9 9 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 10 28 28 13 14 14 12 15 15 16 29 29 17 32 32 14 17 17 16 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">103.2814 108.9437 117.8059 121.8701 103.6301 115.1801 107.8468 108.3448 109.8416 111.6473 110.0421 107.119 110.9023 110.61 109.2231 108.9246 114.7076 110.3346 104.3062 108.883 110.04 108.347 111.375 109.4727 110.7702 107.997 109.2723 107.8474 111.4687 108.7101 107.897 111.0108 108.9799 108.6848 120.4517 123.2316 116.3163 120.3935 121.1136 118.4845 114.9412 124.1318 120.9269 120.0637 119.6545 120.2818 119.9596 121.2007 118.8396 119.046 119.2576 121.6963 118.868 120.4724 120.6596 111.1837 105.0983 111.2393 109.6591 109.7651 109.7954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">30 30 30 31 31 31 18 18 13 13 13 11 11 11 6 6 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 12 12 26 26 27 27 11 11 26 26 27 27 10 10 14 14 10 10 13 13 4 4 12 12 12 12 29 29 13 13 32 32 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 7 8 8 8 13 13 18 18 18 6 6 6 11 11 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">6 19 20 6 21 22 12 15 34 35 36 7 8 9 10 28 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 5 28 5 28 5 28 13 14 13 14 13 14 4 15 4 15 16 29 16 29 17 32 17 32 1 17 1 17 16 33 16 33 15 33 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-37.9637 -158.2571 82.9991 -65.0679 58.3295 174.4936 -179.933 -0.0287 -61.3605 -179.9323 61.3045 152.1498 33.9947 -91.4279 -180.0059 0.2086 44.0456 162.2066 -77.9195 166.8408 -74.9982 44.8757 -70.9629 47.198 167.0719 -75.1381 160.6914 42.0791 169.3797 45.2093 -73.4031 48.2934 -75.877 165.5107 57.6076 -61.7532 179.4454 169.9022 50.5414 -68.26 -69.886 170.7532 51.9518 -124.1442 55.6557 -1.4628 178.3371 116.2349 -63.9652 -77.1929 101.7379 161.455 -19.6142 41.7846 -139.2846 -0.7328 179.3596 -179.6913 0.4011 -179.2211 0.7739 -0.2704 179.7246 179.8068 -0.2148 -0.2944 179.684 -179.8645 0.0357 0.1405 -179.9593 0.0522 -179.9537 -179.9267 0.0673 179.9768 -0.0172 0.0768</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-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 =    0.0001|-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|-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="2.474265"
                                 y3="2.604836"
                                 z3="2.93585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.805713"
                                 y3="-0.313402"
                                 z3="1.623903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.255969"
                                 y3="0.596423"
                                 z3="-2.499437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.258027"
                                 y3="-1.909582"
                                 z3="-0.7886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.273383"
                                 y3="-0.596431"
                                 z3="0.335738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.374024"
                                 y3="0.131432"
                                 z3="-0.33842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.68472"
                                 y3="-0.510851"
                                 z3="0.214435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.373048"
                                 y3="-0.05445"
                                 z3="-1.883208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.326438"
                                 y3="1.619056"
                                 z3="0.032337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.007933"
                                 y3="-1.354508"
                                 z3="0.6338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.06438"
                                 y3="-0.577417"
                                 z3="-0.114803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.237189"
                                 y3="-0.535746"
                                 z3="0.802283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.411437"
                                 y3="-0.83292"
                                 z3="0.057758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.274493"
                                 y3="0.535612"
                                 z3="1.693739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.584637"
                                 y3="-0.084254"
                                 z3="0.201309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.452732"
                                 y3="1.281565"
                                 z3="1.829238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.602895"
                                 y3="0.988401"
                                 z3="1.100171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.395689"
                                 y3="-2.308745"
                                 z3="-1.591449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.585475"
                                 y3="-0.013614"
                                 z3="-0.18712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.718956"
                                 y3="-1.59469"
                                 z3="0.002172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.307114"
                                 y3="0.317886"
                                 z3="-2.337317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.223045"
                                 y3="-1.113967"
                                 z3="-2.16812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.357813"
                                 y3="2.0738"
                                 z3="-0.196296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.497304"
                                 y3="1.741227"
                                 z3="1.115563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.111917"
                                 y3="2.190712"
                                 z3="-0.471335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.381273"
                                 y3="-1.696572"
                                 z3="1.625903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.207962"
                                 y3="-2.29336"
                                 z3="0.068596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.703559"
                                 y3="-0.059694"
                                 z3="-1.02211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.389966"
                                 y3="0.791112"
                                 z3="2.281739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.996575"
                                 y3="-0.6612"
                                 z3="2.074166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.335066"
                                 y3="1.569218"
                                 z3="-2.405261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.478286"
                                 y3="-0.317716"
                                 z3="-0.3698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.507613"
                                 y3="1.584086"
                                 z3="1.225332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.681643"
                                 y3="-1.502943"
                                 z3="-2.27356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.985545"
                                 y3="-3.16408"
                                 z3="-2.14525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.225228"
                                 y3="-2.618823"
                                 z3="-0.949746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C13H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClNO3/c1-13(8-16,9-17)15-6-5-10-7-11(14)3-4-12(10)18-2/h3-4,6-7,16-17H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,18,17,15,10,11,14,7,8,12,16,13,6,1,5,2,3,4/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:36ClOOON2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s6;s6;;s5s10;s10;s4s12;s12;s13;s1s14;s15s16;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s14;s2;s3;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.952069 0.000000 7.480052 4.932637 0.000000 5.856471 7.633111 5.439043 0.000000 6.288788 2.855200 3.075942 4.849967 0.000000 7.144302 2.469478 2.477147 6.007362 1.481784 0.000000 8.268293 1.428365 3.806572 7.152920 2.415902 1.560801 0.000000 8.030329 3.797290 1.432215 6.028987 2.535099 1.555932 2.515729 0.000000 6.561273 2.907874 2.932842 6.656686 2.471712 1.533868 2.532705 2.544034 0.000000 5.209333 5.008283 4.321686 2.732381 2.407444 3.805759 4.770740 4.398804 4.496256 0.000000 5.652895 4.134051 2.912776 3.642397 1.290363 2.426299 3.635889 2.954776 3.156430 1.510085 0.000000 3.993209 6.102554 4.938149 2.336759 3.541957 4.796834 5.951066 5.357032 5.105162 1.499695 2.477903 0.000000 4.483919 7.403375 5.510621 1.378063 4.699015 5.878647 7.105190 6.150905 6.239875 2.541108 3.489465 1.421791 0.000000 2.695177 6.139593 5.481841 3.620541 3.963977 5.089375 6.228615 5.894265 5.010257 2.518063 3.159111 1.394236 2.417014 0.000000 3.992724 8.513181 6.470705 2.464069 5.881904 6.982893 8.280364 7.263297 7.119886 3.834991 4.685776 2.464858 1.399109 2.819281 0.000000 1.725138 7.434454 6.432629 4.132119 5.300337 6.322391 7.534160 7.036114 6.061482 3.799056 4.427774 2.415533 2.758785 1.401090 2.407659 0.000000 2.693768 8.524886 6.887460 3.711392 6.134060 7.175050 8.468580 7.658451 7.039435 4.329527 5.070641 2.829899 2.413174 2.445158 1.399598 1.392968 0.000000 6.744534 9.032324 6.419165 1.448507 6.227716 7.304352 8.472700 7.140222 7.953068 4.176954 5.007015 3.678668 2.422126 4.835525 2.863222 5.047831 4.261329 0.000000 9.031535 1.994419 4.099337 8.091786 3.403382 2.221361 1.104468 2.788049 2.795894 5.794901 4.556688 6.913775 8.042501 7.134314 9.178607 8.387846 9.332057 9.375557 0.000000 8.830907 2.068632 4.138276 7.028710 2.662445 2.214575 1.104959 2.781810 3.502596 4.759241 3.795320 6.102229 7.171185 6.581870 8.442199 7.940033 8.782435 8.300420 1.812867 0.000000 8.889518 4.042077 2.076310 7.103606 3.480986 2.213823 2.709397 1.103326 2.875766 5.487021 4.031930 6.428458 7.224934 6.888480 8.299763 7.999023 8.650674 8.172434 2.523380 3.049716 0.000000 8.505254 4.186309 1.992597 5.707734 2.727454 2.218471 2.859512 1.107363 3.510287 4.271482 3.027182 5.389928 6.064727 6.153285 7.281417 7.343833 7.854625 6.750384 3.273563 2.679368 1.803895 0.000000 5.782847 3.873509 2.738151 6.125695 2.724027 2.196742 3.501945 2.899280 1.094212 4.238430 2.951027 4.553123 5.591003 4.374003 6.334666 5.279372 6.195882 7.365863 3.843850 4.367174 3.386293 3.846892 0.000000 6.302293 2.488342 3.989952 7.076587 2.751500 2.172718 2.700712 3.497502 1.103404 4.689497 3.578970 5.262906 6.531340 4.955587 7.370355 6.010287 7.140015 8.440589 3.022732 3.722958 3.821527 4.360037 1.769186 0.000000 7.426857 3.337958 3.177971 7.582167 3.435075 2.191526 2.845492 2.753192 1.094282 5.534672 4.132449 6.137476 7.209469 6.036581 8.053873 7.015255 7.964515 8.824053 2.666684 3.862897 2.650937 3.819696 1.779381 1.760122 0.000000 5.326553 4.635605 5.078459 3.583448 2.540653 4.019543 4.681648 4.895012 4.712413 1.113849 2.179266 2.155293 3.317258 2.780073 4.511926 4.116094 4.833122 4.999155 5.762215 4.632750 5.931052 4.775951 4.630640 4.667822 5.781616 0.000000 6.111432 5.610361 4.584386 2.254958 3.017947 4.344641 5.209313 4.652514 5.272599 1.116920 2.144050 2.164905 2.643540 3.432442 4.037288 4.573723 4.833184 3.594105 6.231095 4.976653 5.743948 4.262121 5.072027 5.577009 6.249783 1.768773 0.000000 5.732690 4.888090 2.241196 3.499658 2.143872 2.763213 4.193117 2.804940 3.287789 2.214154 1.105185 2.705834 3.386324 3.412172 4.459370 4.459970 4.914074 4.710224 4.953023 4.419138 3.854600 2.961864 2.823176 3.951958 4.121236 3.129730 2.647598 0.000000 2.839324 5.352362 5.467954 4.495596 3.578495 4.633361 5.632166 5.676445 4.422325 2.734541 3.119520 2.160354 3.416126 1.092434 3.911570 2.168019 3.428985 5.800437 6.515270 6.081904 6.604709 6.040233 3.916151 4.168159 5.459418 2.685796 3.800670 3.582609 0.000000 7.299401 0.989143 5.052640 6.990989 2.448615 2.614652 1.988655 4.051881 3.133324 4.297045 3.660106 5.387551 6.719971 5.418601 7.830405 6.740021 7.837206 8.414078 2.838553 2.384617 4.529484 4.335936 3.914175 2.634359 3.824432 3.787261 4.936030 4.559900 4.625369 0.000000 7.261517 5.087486 0.980538 5.984325 3.493840 2.723691 4.087832 1.996558 2.631955 4.816598 3.386574 5.242158 5.862254 5.558692 6.676156 6.398182 6.919883 6.967240 4.241540 4.635621 2.336540 2.836234 2.265976 3.711682 2.698800 5.543733 5.244661 2.688545 5.477154 5.272631 0.000000 4.846105 9.495657 7.121881 2.763871 6.794152 7.865208 9.183644 8.000197 8.051492 4.712570 5.554603 3.453408 2.172580 3.905208 1.085946 3.390625 2.152456 2.574614 10.070012 9.292916 9.025429 7.948489 7.244426 8.369921 8.949531 5.431334 4.725572 5.229111 4.997451 8.826903 7.356996 0.000000 2.846455 9.513010 7.784306 4.617605 7.178296 8.165521 9.482070 8.628594 7.924444 5.419908 6.124962 3.920246 3.405745 3.431001 2.164224 2.163044 1.090422 4.932014 10.315914 9.835157 9.591410 8.863300 7.028152 8.007212 8.805849 5.901219 5.904204 5.908411 4.324329 8.836461 7.746204 2.482369 0.000000 6.743112 9.414905 6.301872 2.096937 6.564490 7.496558 8.784668 7.212432 8.011070 4.699760 5.295429 4.046188 2.738138 5.068485 2.854306 5.108489 4.194646 1.093783 9.615134 8.703875 8.193883 6.916440 7.320051 8.576017 8.810827 5.634766 4.263439 4.783209 6.070303 8.863762 6.756945 2.379854 4.738588 0.000000 7.704504 9.112441 6.460673 1.985837 6.356449 7.387094 8.452260 7.083090 8.213489 4.467503 5.216841 4.318893 3.258397 5.599398 3.917981 5.987003 5.306315 1.098413 9.339277 8.150690 8.083554 6.538354 7.732094 8.759125 9.047085 5.264089 3.657080 4.950570 6.479105 8.533339 7.126052 3.671823 6.018521 1.805656 0.000000 6.741687 9.669360 7.399004 2.097348 6.926361 8.104706 9.229628 8.073485 8.715031 4.693161 5.731005 4.041929 2.737581 5.064120 2.856453 5.106615 4.195417 1.093648 10.179322 9.052813 9.129648 7.695830 8.119410 9.105660 9.636830 5.357646 4.157087 5.554036 6.064601 8.976323 7.918060 2.386518 4.740796 1.814706 1.806474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4672646 0.1903942 0.1538277</array>
                  </module>
               </module>
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                            size="224">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="224">0.74381 1.22406 0.97423 1.01005 1.08525 0.92461 1.80341 1.79116 1.79461 0.22702 0.22802 0.22788 0.93473 0.77879 0.82111 0.95766 0.70904 0.78810 1.13229 0.85955 0.94273 0.89138 1.16170 1.31238 0.98779 0.39125 0.50658 0.25068 1.13229 0.85955 0.94245 0.89593 1.15273 1.01893 1.29237 0.40119 0.23024 0.50964 1.13227 0.85940 0.94209 0.89103 1.15365 1.14934 1.15092 0.33345 0.33566 0.31751 1.15975 0.83033 0.88005 0.75947 0.94834 0.91935 1.05482 -0.05646 0.25241 0.31413 1.17439 0.81398 0.73867 0.47014 0.84028 0.85687 0.86203 0.00852 0.00613 0.02372 1.17440 0.81414 0.74334 0.61654 0.91939 0.94791 0.72399 0.14891 0.21868 0.06163 1.17440 0.81415 0.74260 0.63337 0.81392 0.91162 0.86807 0.12190 0.22357 0.11380 1.17420 0.81430 0.72397 0.69855 0.92833 0.85807 0.94295 0.21038 0.13083 0.28074 1.17418 0.81411 0.71947 0.71122 0.87841 0.90665 0.92733 0.09120 0.17754 0.19661 1.17450 0.81404 0.77860 0.51623 0.89023 0.78688 0.87773 -0.00067 0.18286 0.19478 1.17433 0.81392 0.75352 0.38510 0.89032 0.87120 0.84711 -0.13597 -0.02215 0.05225 1.17439 0.81386 0.77264 0.33044 0.95345 0.79221 0.81190 0.00552 0.08683 0.09994 1.17433 0.81396 0.74884 0.53481 0.91538 0.86608 0.85686 0.15352 0.09296 0.19707 1.17427 0.81409 0.74698 0.51049 0.91536 0.87437 0.86838 0.14204 0.10980 0.18725 1.17433 0.81399 0.74989 0.61119 0.95468 0.82031 0.83464 0.03294 0.06170 0.11114 1.17434 0.81405 0.74966 0.53009 0.91729 0.87476 0.83964 0.07778 0.14114 0.10586 1.17432 0.81427 0.75157 0.68184 0.81885 0.95157 0.88121 0.11625 0.19791 0.14932 0.51699 0.28447 0.51690 0.27978 0.51839 0.27372 0.51405 0.25815 0.51506 0.26176 0.50483 0.23021 0.51397 0.26927 0.50398 0.26443 0.49900 0.24612 0.50663 0.21427 0.51285 0.21622 0.48044 0.17227 0.49236 0.15910 0.51812 0.23229 0.51398 0.23409 0.51657 0.25793 0.51380 0.24042 0.51659 0.25881</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7702 -0.8734 -3.4476</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5080</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.9047 -110.5741 -120.9383</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.0041 2.3055 -2.2411</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9010 3.2316 -7.1326 -10.0041 2.3055 -2.2411</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.2002 -42.4712 -119.9032 -0.5911 -19.7717 -140.6142 12.0679 -21.3477 -65.3332 12.3803</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6230.4375 -1389.5855 -1796.6454 -145.9191 -107.4620 -110.3657 -407.6524 -499.4706 -428.2671 -1181.2061 -1389.8719 -496.3258 -116.1988 -160.8683 -63.3794</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="2.936515"
                                 y3="2.261797"
                                 z3="3.612583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.635796"
                                 y3="-0.182076"
                                 z3="1.605027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.055689"
                                 y3="0.104749"
                                 z3="-2.681367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.880264"
                                 y3="-1.6037"
                                 z3="-0.889882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.253964"
                                 y3="-0.499143"
                                 z3="0.506843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.264264"
                                 y3="0.078355"
                                 z3="-0.440702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.636901"
                                 y3="-0.374575"
                                 z3="0.162279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.175489"
                                 y3="-0.443562"
                                 z3="-1.898591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.146066"
                                 y3="1.621548"
                                 z3="-0.378045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.055456"
                                 y3="-1.395747"
                                 z3="1.109467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.053389"
                                 y3="-0.812757"
                                 z3="0.122004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.224518"
                                 y3="-0.571258"
                                 z3="1.161018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.198968"
                                 y3="-0.685275"
                                 z3="0.124803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.466102"
                                 y3="0.335703"
                                 z3="2.215639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.385468"
                                 y3="0.084956"
                                 z3="0.154425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.650535"
                                 y3="1.099448"
                                 z3="2.232704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.615048"
                                 y3="0.987705"
                                 z3="1.21851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.838807"
                                 y3="-1.771805"
                                 z3="-1.985466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.461507"
                                 y3="0.235912"
                                 z3="-0.246524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.816077"
                                 y3="-1.442625"
                                 z3="-0.095798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.141124"
                                 y3="-0.242471"
                                 z3="-2.412296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.00149"
                                 y3="-1.533483"
                                 z3="-1.900194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.123595"
                                 y3="1.957594"
                                 z3="-0.627928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.378253"
                                 y3="1.967004"
                                 z3="0.643673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.866797"
                                 y3="2.098879"
                                 z3="-1.069587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.531301"
                                 y3="-1.44988"
                                 z3="2.103092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.191084"
                                 y3="-2.423384"
                                 z3="0.777624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.69421"
                                 y3="-0.67566"
                                 z3="-0.91456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.72949"
                                 y3="0.441788"
                                 z3="3.017963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.69951"
                                 y3="-0.433617"
                                 z3="1.870864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.192393"
                                 y3="1.078098"
                                 z3="-2.799571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.137569"
                                 y3="-0.002596"
                                 z3="-0.634624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.528812"
                                 y3="1.587683"
                                 z3="1.249394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.982372"
                                 y3="-0.824681"
                                 z3="-2.540226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.387161"
                                 y3="-2.523941"
                                 z3="-2.648296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.81446"
                                 y3="-2.13858"
                                 z3="-1.612053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClNO3/c1-13(8-16,9-17)15-6-5-10-7-11(14)3-4-12(10)18-2/h3-4,6-7,16-17H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,18,17,15,10,11,14,7,8,12,16,13,6,1,5,2,3,4/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:36ClOOON2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s6;s6;;s5s10;s10;s4s12;s12;s13;s1s14;s15s16;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s14;s2;s3;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 8.206260 0.000000 8.317979 5.011227 0.000000 6.027431 7.120718 4.649724 0.000000 6.649021 2.641906 3.250951 4.501413 0.000000 7.723096 2.476678 2.545964 5.431136 1.500684 0.000000 8.729931 1.455534 3.870237 6.715001 2.410940 1.566163 0.000000 8.663059 3.804762 1.472187 5.284321 2.576511 1.551038 2.527385 0.000000 7.302933 3.066746 2.965619 5.994013 2.464996 1.548981 2.549323 2.564684 0.000000 5.347440 4.764251 4.541238 2.790637 2.449589 3.856481 4.788486 4.437305 4.568219 0.000000 6.128324 3.928201 3.115336 3.202471 1.299167 2.449222 3.610428 2.953374 3.248875 1.520141 0.000000 4.119139 5.889982 5.097123 2.387913 3.540195 4.810059 5.949151 5.360743 5.126316 1.523409 2.515299 0.000000 4.625345 7.011296 5.157599 1.405227 4.473164 5.545253 6.843029 5.747811 5.843258 2.560618 3.254855 1.426988 0.000000 2.797035 6.154195 6.036309 3.684708 4.178019 5.431275 6.478228 6.251281 5.445428 2.556692 3.471325 1.411795 2.439484 0.000000 4.110845 8.155749 6.135821 2.491541 5.680542 6.676313 8.035524 6.894952 6.730942 3.865818 4.528840 2.472560 1.414891 2.827621 0.000000 1.826720 7.424749 6.876486 4.201294 5.439503 6.570736 7.717909 7.306916 6.378807 3.848382 4.672326 2.444032 2.798642 1.409425 2.426636 0.000000 2.795587 8.342314 6.938725 3.764329 6.096104 7.134762 8.430071 7.607643 6.975916 4.377823 5.122332 2.854523 2.449559 2.457100 1.414191 1.404052 0.000000 6.900554 8.443256 5.287894 1.465390 5.810988 6.561773 7.902612 6.159832 7.065221 4.254033 4.528840 3.734649 2.458287 4.896446 2.885400 5.106123 4.299174 0.000000 9.461696 2.069964 4.188707 7.596030 3.375826 2.211426 1.104440 2.901188 2.701583 5.807444 4.546100 6.880089 7.724593 7.352821 8.857342 8.526282 9.224714 8.714933 0.000000 9.358286 2.124686 4.086475 6.745183 2.796025 2.200105 1.113301 2.634335 3.501108 4.911045 3.821255 6.231184 7.059256 6.926107 8.346344 8.224010 8.872303 7.891543 1.804657 0.000000 9.626189 4.048115 2.131197 6.358286 3.485488 2.181512 2.625202 1.112107 2.933068 5.515935 4.035098 6.454982 6.843223 7.293357 7.958948 8.336870 8.651837 7.158246 2.581246 2.694828 0.000000 8.947333 4.096808 2.046601 4.985697 2.724424 2.190249 2.876011 1.103724 3.506004 4.213804 2.898936 5.306226 5.644894 6.355574 6.901742 7.480545 7.737007 5.845779 3.452111 2.560630 1.796587 0.000000 6.609023 3.984399 2.766633 5.364915 2.709292 2.206291 3.518544 2.913180 1.104906 4.305884 3.063101 4.561280 5.122100 4.858223 5.870998 5.631336 6.105902 6.354271 3.775092 4.369681 3.477741 3.817981 0.000000 6.984099 2.669112 4.033988 6.538633 2.713785 2.180793 2.701652 3.509280 1.103249 4.750372 3.661175 5.281659 6.197516 5.347897 7.037712 6.294756 7.084894 7.716405 2.851153 3.773556 3.847428 4.343572 1.786401 0.000000 8.260406 3.598288 3.139188 6.838866 3.440360 2.200241 2.868541 2.762094 1.107036 5.611328 4.220519 6.166580 6.780234 6.507020 7.625578 7.374252 7.902410 7.796548 2.586731 3.793632 2.712940 3.825274 1.803823 1.786428 0.000000 5.299137 4.324613 5.256584 3.846713 2.533669 4.034288 4.666797 4.900803 4.735684 1.103018 2.145509 2.177701 3.457256 2.681528 4.636173 4.079209 4.890451 5.308255 5.715726 4.816064 5.905708 4.704798 4.648091 4.680826 5.812496 0.000000 6.125790 5.385799 4.837775 2.511133 3.123185 4.436491 5.280693 4.734516 5.369694 1.107674 2.138380 2.155307 2.734739 3.362457 4.109043 4.536133 4.853188 3.881966 6.330286 5.176525 5.805170 4.260888 5.150368 5.659825 6.350547 1.796223 0.000000 6.504294 4.704046 2.363106 2.736746 2.117635 2.719974 4.098177 2.679353 3.402442 2.241254 1.105564 2.828505 3.074222 3.935473 4.285445 4.923779 5.087875 3.851050 4.899424 4.271814 3.783131 2.651580 3.009871 4.076254 4.217512 3.119644 2.588779 0.000000 2.921809 5.583179 6.352415 4.558460 4.011492 5.295708 6.133477 6.340757 5.286269 2.763156 3.624792 2.172454 3.435114 1.094338 3.921912 2.177053 3.444198 5.863745 7.001978 6.633237 7.326582 6.481526 4.871374 4.983682 6.370233 2.450508 3.676712 4.329012 0.000000 7.371274 1.005273 4.869784 6.334405 1.988580 2.407258 1.949731 3.805718 3.096384 3.845068 3.194404 4.976834 6.156631 5.233954 7.308351 6.542499 7.479872 7.707893 2.834825 2.476404 4.310107 3.989714 3.800706 2.715176 3.884298 3.335307 4.504561 4.104754 4.658134 0.000000 8.295936 5.192181 0.989984 5.236934 3.663858 2.777166 4.105902 2.023287 2.658687 5.095781 3.661730 5.484698 5.562867 6.252045 6.389441 6.984139 7.062543 5.839323 4.232544 4.533006 2.385673 2.878172 2.343987 3.748646 2.615046 5.760729 5.544156 2.978840 6.541100 5.135138 0.000000 4.960723 9.056500 6.523582 2.779230 6.511620 7.404816 8.818433 7.434573 7.466928 4.750178 5.308003 3.468944 2.191108 3.921120 1.093582 3.412821 2.165140 2.577141 9.609879 9.084701 8.470798 7.410226 6.560835 7.874068 8.287054 5.602506 4.840394 4.886458 5.015363 8.239118 6.776674 0.000000 2.928225 9.340695 7.810610 4.666502 7.135284 8.115820 9.436238 8.566914 7.845601 5.471376 6.180137 3.948063 3.443722 3.446923 2.182746 2.175592 1.093570 4.960504 10.191739 9.915607 9.587765 8.738824 6.922116 7.939299 8.724978 5.963249 5.926814 6.089777 4.344624 8.495715 7.863103 2.496314 0.000000 6.883713 8.696698 5.125019 2.131935 6.067109 6.651612 8.096880 6.202918 6.943833 4.782759 4.834768 4.105299 2.781283 5.124823 2.872468 5.156864 4.220558 1.106984 8.813910 8.195907 7.148393 6.059591 6.121179 7.641222 7.590856 5.856379 4.621177 4.022717 6.129672 8.016121 5.519603 2.375210 4.751021 0.000000 7.899600 8.537975 5.162366 2.048367 5.966134 6.601820 7.864894 5.986076 7.277068 4.621687 4.737098 4.435717 3.332595 5.716973 3.957045 6.084610 5.365776 1.099562 8.659497 7.718233 6.919487 5.529758 6.671803 8.015338 7.935665 5.678619 4.070602 3.989590 6.606808 7.863831 5.828369 3.670965 6.056741 1.803729 0.000000 6.887011 9.251180 6.374528 2.132778 6.633493 7.509673 8.813936 7.198234 8.006888 4.789021 5.334858 4.105389 2.781830 5.127190 2.872036 5.159622 4.222026 1.107185 9.671941 8.790310 8.217477 6.848820 7.280634 8.583661 8.789313 5.758667 4.349773 4.791110 6.132893 8.455611 6.916610 2.371117 4.752180 1.811134 1.805405 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4717939 0.1893146 0.1516186</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= 213 213 213 214 215 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11026 NPrTT= 55046 LenC2= 9640 LenP2D= 30546.</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= 224 RedAO= T EigKep= 5.98D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36.</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">-1245.18268368732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.26741475456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084731067234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.48644612595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219031371398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.49144380348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004997677523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50181492349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010371120011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50356441399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001749490502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50363218982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067775831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50363969910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007509278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50364198536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002286265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385028444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208299078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385070637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000421927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385067132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385073075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385073608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385073645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385073652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50385073649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1245.50385074</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">1.241263805357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.778061963127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.865920802772e+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=323399638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171838 IEndB=      171838 NGot=   402653184 MDV=    84948747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948747 LenY=    84898130</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=  25200 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">1.08986371e+00 -3.43625655e-01 -1.35637462e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 8 8 8 7 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880352 0.036971832 0.030926696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004693077 0.004615611 0.024344424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020154314 0.007438836 -0.016467834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003249297 -0.007907735 -0.005775312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010445892 0.003468002 0.006524560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013884958 -0.008963537 -0.011791363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095025 0.003384080 -0.004784268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002008749 -0.008929481 0.004660572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295924 0.002470707 0.009041505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002551084 -0.017909833 0.003361105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010320440 -0.007445419 0.005682955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007650220 -0.003071785 -0.001020571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011687894 0.001164794 0.005210275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002494894 0.002355584 0.002358756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004771135 -0.001780919 -0.003589333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652984 -0.018610406 -0.015300011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006797764 0.002509702 -0.000724264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011221627 -0.008326932 -0.002669780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784878 -0.001091887 -0.005666901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134491 -0.002392002 -0.008057632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007990271 -0.001214879 0.002260677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005062464 -0.000118071 0.004770540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007049604 0.001778610 -0.002215087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240454 -0.001115049 0.000229363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006272375 0.002835064 -0.005004395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003346888 0.005147513 -0.005374947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001501704 0.007424550 0.001140811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004929977 0.000855862 -0.000485304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332889 0.000278405 0.001031483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004648886 -0.002087080 -0.002345031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000762015 0.007699505 0.000067993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004388103 -0.001078068 -0.002627963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001643791 0.001778519 0.000818923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005474405 0.004063569 -0.005742639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006897652 -0.002002304 -0.004503408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008640094 -0.002195360 0.001715406</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036971832</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008131042</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52120221485</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123385671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031641866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123069603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003160681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123455192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003855893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123460506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123462735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123462896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123462910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52123462907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-1245.52123463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.240440970808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.757924475166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.856208115804e+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=323399638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171838 IEndB=      171838 NGot=   402653184 MDV=    84948747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948747 LenY=    84898130</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-100.700904 -18.807210 -18.771234 -18.732278 -14.003758 -9.978139 -9.965591 -9.962861 -9.954083 -9.947530 -9.945439 -9.935451 -9.932994 -9.926276 -9.924465 -9.923280 -9.911643 -9.895420 -9.179909 -7.005682 -6.991875 -6.991665 -0.982646 -0.937948 -0.909479 -0.847453 -0.811779 -0.766979 -0.732818 -0.710803 -0.686183 -0.656609 -0.634721 -0.633091 -0.600711 -0.569736 -0.553091 -0.529401 -0.493181 -0.488719 -0.475457 -0.452974 -0.436039 -0.432747 -0.427596 -0.424216 -0.415641 -0.409783 -0.396559 -0.390422 -0.384661 -0.382207 -0.368468 -0.357072 -0.349976 -0.347619 -0.338523 -0.331020 -0.325508 -0.324443 -0.312979 -0.297117 -0.295540 -0.272835 -0.267538 -0.265377 -0.260206 -0.242306 -0.235957 -0.207028 -0.199494 -0.195724 -0.061536 -0.046510 -0.038831 -0.013975 0.023032 0.028994 0.076368 0.079142 0.085088 0.091687 0.098524 0.101196 0.110853 0.119180 0.123940 0.130257 0.132745 0.136749 0.140741 0.152654 0.153290 0.154518 0.157410 0.167278 0.171841 0.178471 0.182556 0.184741 0.195722 0.201501 0.205007 0.208308 0.216472 0.224207 0.228768 0.244612 0.250817 0.269755 0.271556 0.279070 0.287018 0.291108 0.294762 0.310119 0.313601 0.326453 0.334762 0.346204 0.346906 0.351968 0.358273 0.363914 0.367979 0.370202 0.373080 0.384469 0.389402 0.397941 0.400839 0.408358 0.416320 0.424205 0.430830 0.434973 0.448096 0.462527 0.496090 0.501233 0.509601 0.513661 0.525535 0.536109 0.560579 0.581083 0.594656 0.609869 0.620733 0.636520 0.652838 0.658008 0.669567 0.688176 0.698799 0.721876 0.741467 0.750978 0.769051 0.774952 0.798549 0.811451 0.820646 0.831102 0.853026 0.871855 0.887683 0.888712 0.920079 0.924463 0.945158 0.949842 0.959752 0.981602 0.988811 1.007903 1.023781 1.029543 1.037990 1.052276 1.059811 1.084830 1.091250 1.104650 1.120331 1.127470 1.135136 1.153958 1.172577 1.193131 1.232223 1.235302 1.246157 1.270360 1.300493 1.327863 1.409217 1.444336 1.485303 1.672596 1.694900 1.781387 5.877897 5.909539 5.912148 8.813984 22.270100 22.457113 22.491464 22.505130 22.543686 22.567517 22.578226 22.612857 22.640646 22.652383 22.662879 22.688923 22.772244 31.528861 41.474064 41.525470 41.549833 217.716353</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">137.016901 29.116371 29.118900 29.118546 22.046162 15.955870 15.956367 15.958233 15.958965 15.959190 15.955027 15.958848 15.954943 15.954851 15.954489 15.954063 15.955077 15.956173 21.398113 20.479102 20.497624 20.497499 2.533709 2.519173 2.436731 1.995167 1.839406 2.278556 1.632746 1.658284 1.910411 1.640636 1.444282 1.773191 1.700223 1.528062 1.523857 1.715146 1.490056 1.318495 1.471430 1.352832 1.345003 1.554725 1.338010 1.240469 1.262200 1.458681 1.233547 1.292412 1.319816 1.361600 1.274345 1.324121 1.475460 1.436645 1.371251 1.416752 1.379973 1.461696 1.635786 2.049710 2.039583 1.897452 2.307497 2.058544 1.788525 1.525400 1.881900 1.930698 1.979224 2.095755 1.565964 1.604526 1.708523 2.644038 1.549054 1.897564 1.828454 1.227105 1.799461 1.408806 1.436471 1.340019 1.278415 1.265458 1.320272 1.299668 1.584572 1.277069 1.287167 1.241373 1.434678 1.379090 1.208911 1.195122 1.485983 1.352600 1.561142 1.482756 1.804148 1.445693 1.541123 1.511041 1.493735 1.209063 1.276196 1.950450 1.227598 1.205295 1.468785 1.580746 1.707179 1.901479 1.348496 1.437306 1.390696 1.459627 1.941058 1.693729 1.779107 1.753521 1.654573 1.930396 1.897061 2.364643 1.899516 1.760565 1.939425 1.908706 2.001634 2.153895 2.285731 2.294818 2.108686 2.111293 1.562840 2.105158 2.001178 2.327694 1.957577 2.059728 2.477074 2.005891 2.677305 2.211071 2.469330 2.650843 2.287097 2.379581 2.767481 2.726143 2.473411 2.408358 3.016316 2.355274 2.454610 2.626207 2.683304 2.666213 2.877676 2.785731 2.749048 2.759750 2.884337 2.881499 2.863437 2.795792 2.891736 2.861237 2.867081 3.024282 2.608818 2.863470 2.962340 2.960875 2.813836 2.842318 2.542560 2.889231 2.796004 2.750402 2.752090 2.710379 2.745216 2.828164 3.066626 2.678860 2.863431 3.138036 2.928834 2.765469 2.837632 2.941073 2.842437 2.836292 3.073497 3.322349 3.612953 4.822565 4.756458 5.430506 16.519197 16.515043 16.580583 34.862972 57.408646 57.411739 57.403813 57.397126 57.402548 57.407556 57.397277 57.399312 57.387690 57.392375 57.391398 57.391590 57.384904 80.068183 105.851298 105.849891 105.841390 561.925753</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.240440970808D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5346.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T13:32:18.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O N C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.023521 -0.436326 -0.435317 -0.265319 -0.062187 0.205260 -0.368928 -0.417406 -0.762312 -0.596733 -0.215183 0.370372 0.158822 -0.353814 -0.343042 -0.164824 -0.224625 -0.537101 0.198537 0.203325 0.207888 0.227808 0.223177 0.264961 0.216761 0.231588 0.254886 0.279100 0.270927 0.347286 0.348533 0.249591 0.251931 0.225506 0.245781 0.224599</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="67">-9.97814 -9.96559 -9.96286 -9.95408 -9.94753 -9.94544 -9.93545 -9.93299 -9.92628 -9.92447 -9.92328 -9.91164 -9.89542 -9.17991 -7.00568 -6.99187 -6.99167 -0.98265 -0.93795 -0.90948 -0.84745 -0.81178 -0.76698 -0.73282 -0.71080 -0.68618 -0.65661 -0.63472 -0.63309 -0.60071 -0.56974 -0.55309 -0.52940 -0.49318 -0.48872 -0.47546 -0.45297 -0.43604 -0.43275 -0.42760 -0.42422 -0.41564 -0.40978 -0.39656 -0.39042 -0.38466 -0.38221 -0.36847 -0.35707 -0.34998 -0.34762 -0.33852 -0.33102 -0.32551 -0.32444 -0.31298 -0.29712 -0.29554 -0.27284 -0.26754 -0.26538 -0.26021 -0.24231 -0.23596 -0.20703 -0.19949 -0.19572</array>
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                               size="224">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74383 1.22403 0.97457 1.01039 1.08714 0.92865 1.80260 1.79418 1.79079 0.22746 0.22831 0.22841 0.91984 0.81074 0.76921 0.96553 0.81509 0.74604 1.13235 0.85949 0.94609 0.90428 1.13299 1.32287 0.98365 0.36247 0.51735 0.27849 1.13236 0.85949 0.94604 0.90923 1.14552 1.03392 1.25604 0.41865 0.25966 0.48377 1.13232 0.85938 0.94255 0.90708 1.18444 1.19982 1.04817 0.37491 0.39619 0.22983 1.15976 0.83036 0.87730 0.76258 0.95378 0.85756 1.10312 0.00955 0.23977 0.30883 1.17443 0.81397 0.73856 0.47321 0.84072 0.86137 0.84111 0.01327 0.03386 0.00564 1.17442 0.81418 0.73972 0.63153 0.90337 0.94758 0.73090 0.12169 0.20827 0.07328 1.17443 0.81416 0.74006 0.65311 0.81441 0.91948 0.84606 0.13654 0.20244 0.11976 1.17424 0.81430 0.72366 0.70400 0.92413 0.84730 0.93906 0.22153 0.12050 0.27817 1.17421 0.81411 0.72184 0.72610 0.87299 0.90923 0.92070 0.09723 0.18664 0.16668 1.17451 0.81407 0.77787 0.52528 0.87386 0.72587 0.94537 0.02655 0.16310 0.18161 1.17437 0.81396 0.75337 0.39560 0.86872 0.84567 0.87381 -0.08482 0.04984 -0.06230 1.17444 0.81389 0.77115 0.35397 0.92338 0.80118 0.81091 0.02372 0.11722 0.02030 1.17437 0.81400 0.75138 0.54122 0.89103 0.83281 0.89787 0.13707 0.12531 0.20010 1.17431 0.81411 0.74672 0.52725 0.89108 0.84848 0.89832 0.13805 0.14905 0.15390 1.17447 0.81400 0.74614 0.64895 0.92527 0.81154 0.80495 0.03797 0.11489 0.03504 1.17437 0.81408 0.75109 0.54236 0.90409 0.85007 0.86257 0.12894 0.17410 0.02499 1.17435 0.81430 0.74853 0.68917 0.86152 0.96869 0.80467 0.14607 0.20751 0.11990 0.51665 0.28471 0.51494 0.29749 0.51385 0.27640 0.51490 0.25466 0.51004 0.26259 0.50534 0.22725 0.50961 0.28261 0.50979 0.25970 0.50392 0.25771 0.50733 0.20133 0.51122 0.22082 0.46577 0.18176 0.48858 0.16265 0.51450 0.23993 0.51160 0.23433 0.51133 0.26416 0.51249 0.23827 0.51139 0.26593</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O N C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.066801 -0.440026 -0.444687 -0.274688 -0.102621 0.203881 -0.344926 -0.420440 -0.746895 -0.589726 -0.208094 0.371791 0.189855 -0.365171 -0.341267 -0.113227 -0.226671 -0.534723 0.198640 0.187578 0.209748 0.230437 0.227371 0.267417 0.207778 0.230510 0.238366 0.291336 0.267959 0.352468 0.348763 0.245571 0.254071 0.224511 0.249235 0.222677</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">1.08956981e+00 -3.19218582e-01 -1.95293902e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7694 -0.8114 -4.9639</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7418</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.4669 -112.7350 -121.1513</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7595 2.8049 -4.5104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3175 4.0494 -4.3669 -6.7595 2.8049 -4.5104</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">116.6893 -26.8936 -179.3219 -9.8553 -5.8683 -176.7298 5.5222 -14.4746 -75.9623 8.2791</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6072.2607 -1128.2767 -2458.3820 -213.9618 -317.5580 -208.0088 -429.1898 -720.1384 -481.2554 -1133.1460 -1499.2585 -569.0101 -138.5633 -228.3627 -141.7173</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">-1245.5212346</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.798E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.422E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2360341,3.0106523,-3.2466864,-5.0255299,2.0853972,-3.3533547</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0895698 -0.3192186 -1.952939</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="2.93651514"
                        y3="2.26179682"
                        z3="3.6125832">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014563 -0.000056655 -0.000064277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047302 0.000019997 -0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000044229 0.000029954 0.000078262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000417 -0.000009121 0.000002766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000053121 0.000087588 -0.000061554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000064803 -0.000108713 0.000064965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000038640 0.000028855 0.000041545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021779 0.000012232 -0.000055329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000025220 0.000047717 0.000020914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030246 -0.000110829 -0.000038079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000042934 0.000062982 0.000035059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012635 0.000087247 0.000039897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022526 -0.000029752 -0.000001608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015082 -0.000009890 -0.000033923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009465 0.000026565 0.000014729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003606 0.000052736 0.000065495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012689 -0.000050676 -0.000021109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002142 -0.000007100 -0.000017399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022708 -0.000023220 0.000049606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000007 -0.000010662 -0.000014062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004868 0.000016836 0.000027789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017552 -0.000005242 -0.000029341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013849 -0.000026203 -0.000029442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006053 -0.000019236 -0.000007173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007228 -0.000021662 -0.000010894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000435 0.000005766 0.000004223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012933 0.000001880 0.000010232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019973 0.000004861 0.000009019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001627 -0.000002816 0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000031836 -0.000001677 -0.000026414</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001505 0.000015002 0.000008936</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001506 0.000006296 -0.000002748</array>
                     </property>
                  </atom>
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                        x3="-4.63579644"
                        y3="-0.18207638"
                        z3="1.60502703"/>
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                        x3="-2.05568877"
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                        z3="-2.68136726"/>
                  <atom elementType="O"
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                        x3="1.88026356"
                        y3="-1.60369986"
                        z3="-0.88988248"/>
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                        x3="-2.25396369"
                        y3="-0.49914321"
                        z3="0.50684299"/>
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                        x3="-3.26426415"
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                        z3="-0.44070238"/>
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                        x3="-4.63690148"
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                        z3="0.16227926"/>
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                        z3="-1.89859106"/>
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                        y3="-0.57125785"
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                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18ClNO3/c1-13(8-16,9-17)15-6-5-10-7-11(14)3-4-12(10)18-2/h3-4,6-7,16-17H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,18,17,15,10,11,14,7,8,12,16,13,6,1,5,2,3,4/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:36ClOOON2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s6;s6;;s5s10;s10;s4s12;s12;s13;s1s14;s15s16;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s14;s2;s3;s15;s17;s18;s18;s18;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274244</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18ClNO3)]</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="2.93652"
                        y3="2.2618"
                        z3="3.61258"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.6358"
                        y3="-0.18208"
                        z3="1.60503"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.05569"
                        y3="0.10475"
                        z3="-2.68137"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.88026"
                        y3="-1.6037"
                        z3="-0.88988"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.25396"
                        y3="-0.49914"
                        z3="0.50684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.26426"
                        y3="0.07836"
                        z3="-0.4407"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.6369"
                        y3="-0.37458"
                        z3="0.16228"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.17549"
                        y3="-0.44356"
                        z3="-1.89859"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.14607"
                        y3="1.62155"
                        z3="-0.37805"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05546"
                        y3="-1.39575"
                        z3="1.10947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.05339"
                        y3="-0.81276"
                        z3="0.1220"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.22452"
                        y3="-0.57126"
                        z3="1.16102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.19897"
                        y3="-0.68528"
                        z3="0.1248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4661"
                        y3="0.3357"
                        z3="2.21564"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.38547"
                        y3="0.08496"
                        z3="0.15443"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.65054"
                        y3="1.09945"
                        z3="2.2327"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.61505"
                        y3="0.98771"
                        z3="1.21851"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.83881"
                        y3="-1.77181"
                        z3="-1.98547"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.46151"
                        y3="0.23591"
                        z3="-0.24652"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.81608"
                        y3="-1.44263"
                        z3="-0.0958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.14112"
                        y3="-0.24247"
                        z3="-2.4123"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.00149"
                        y3="-1.53348"
                        z3="-1.90019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.12359"
                        y3="1.95759"
                        z3="-0.62793"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.37825"
                        y3="1.9670"
                        z3="0.64367"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.8668"
                        y3="2.09888"
                        z3="-1.06959"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.5313"
                        y3="-1.44988"
                        z3="2.10309"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.19108"
                        y3="-2.42338"
                        z3="0.77762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.69421"
                        y3="-0.67566"
                        z3="-0.91456"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.72949"
                        y3="0.44179"
                        z3="3.01796"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.69951"
                        y3="-0.43362"
                        z3="1.87086"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.19239"
                        y3="1.0781"
                        z3="-2.79957"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.13757"
                        y3="-0.0026"
                        z3="-0.63462"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.52881"
                        y3="1.58768"
                        z3="1.24939"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.98237"
                        y3="-0.82468"
                        z3="-2.54023"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.38716"
                        y3="-2.52394"
                        z3="-2.6483"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.81446"
                        y3="-2.13858"
                        z3="-1.61205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C13H18ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H18ClNO3/c1-13(8-16,9-17)15-6-5-10-7-11(14)3-4-12(10)18-2/h3-4,6-7,16-17H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,18,17,15,10,11,14,7,8,12,16,13,6,1,5,2,3,4/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:36ClOOON2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s6;s6;;s5s10;s10;s4s12;s12;s13;s1s14;s15s16;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s14;s2;s3;s15;s17;s18;s18;s18;/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-23988.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=000274244-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274244</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 16 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000199 0.000063 0.082288 0.028813</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">-1.073026e-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">1415.7541635343</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="2.936515"
                                 y3="2.261797"
                                 z3="3.612583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.635796"
                                 y3="-0.182076"
                                 z3="1.605027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.055689"
                                 y3="0.104749"
                                 z3="-2.681367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.880264"
                                 y3="-1.6037"
                                 z3="-0.889882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.253964"
                                 y3="-0.499143"
                                 z3="0.506843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.264264"
                                 y3="0.078355"
                                 z3="-0.440702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.636901"
                                 y3="-0.374575"
                                 z3="0.162279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.175489"
                                 y3="-0.443562"
                                 z3="-1.898591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.146066"
                                 y3="1.621548"
                                 z3="-0.378045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.055456"
                                 y3="-1.395747"
                                 z3="1.109467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.053389"
                                 y3="-0.812757"
                                 z3="0.122004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.224518"
                                 y3="-0.571258"
                                 z3="1.161018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.198968"
                                 y3="-0.685275"
                                 z3="0.124803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.466102"
                                 y3="0.335703"
                                 z3="2.215639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.385468"
                                 y3="0.084956"
                                 z3="0.154425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.650535"
                                 y3="1.099448"
                                 z3="2.232704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.615048"
                                 y3="0.987705"
                                 z3="1.21851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.838807"
                                 y3="-1.771805"
                                 z3="-1.985466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.461507"
                                 y3="0.235912"
                                 z3="-0.246524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.816077"
                                 y3="-1.442625"
                                 z3="-0.095798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.141124"
                                 y3="-0.242471"
                                 z3="-2.412296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.00149"
                                 y3="-1.533483"
                                 z3="-1.900194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.123595"
                                 y3="1.957594"
                                 z3="-0.627928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.378253"
                                 y3="1.967004"
                                 z3="0.643673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.866797"
                                 y3="2.098879"
                                 z3="-1.069587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.531301"
                                 y3="-1.44988"
                                 z3="2.103092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.191084"
                                 y3="-2.423384"
                                 z3="0.777624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.69421"
                                 y3="-0.67566"
                                 z3="-0.91456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.72949"
                                 y3="0.441788"
                                 z3="3.017963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.69951"
                                 y3="-0.433617"
                                 z3="1.870864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.192393"
                                 y3="1.078098"
                                 z3="-2.799571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.137569"
                                 y3="-0.002596"
                                 z3="-0.634624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.528812"
                                 y3="1.587683"
                                 z3="1.249394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.982372"
                                 y3="-0.824681"
                                 z3="-2.540226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.387161"
                                 y3="-2.523941"
                                 z3="-2.648296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.81446"
                                 y3="-2.13858"
                                 z3="-1.612053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClNO3/c1-13(8-16,9-17)15-6-5-10-7-11(14)3-4-12(10)18-2/h3-4,6-7,16-17H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,18,17,15,10,11,14,7,8,12,16,13,6,1,5,2,3,4/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:36ClOOON2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s6;s6;;s5s10;s10;s4s12;s12;s13;s1s14;s15s16;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s14;s2;s3;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 8.206259 0.000000 8.317978 5.011227 0.000000 6.027431 7.120718 4.649725 0.000000 6.649021 2.641905 3.250951 4.501414 0.000000 7.723095 2.476678 2.545963 5.431136 1.500684 0.000000 8.729930 1.455534 3.870236 6.715000 2.410940 1.566162 0.000000 8.663059 3.804762 1.472187 5.284321 2.576511 1.551038 2.527384 0.000000 7.302932 3.066746 2.965619 5.994013 2.464996 1.548981 2.549323 2.564684 0.000000 5.347439 4.764251 4.541238 2.790637 2.449590 3.856481 4.788486 4.437305 4.568220 0.000000 6.128324 3.928200 3.115335 3.202472 1.299167 2.449222 3.610427 2.953374 3.248875 1.520142 0.000000 4.119139 5.889982 5.097123 2.387913 3.540195 4.810059 5.949151 5.360744 5.126316 1.523408 2.515300 0.000000 4.625345 7.011296 5.157600 1.405227 4.473165 5.545253 6.843029 5.747811 5.843259 2.560617 3.254856 1.426988 0.000000 2.797035 6.154194 6.036308 3.684708 4.178019 5.431274 6.478227 6.251281 5.445428 2.556692 3.471326 1.411796 2.439484 0.000000 4.110846 8.155748 6.135821 2.491541 5.680543 6.676313 8.035523 6.894952 6.730942 3.865817 4.528840 2.472560 1.414891 2.827621 0.000000 1.826720 7.424749 6.876486 4.201294 5.439504 6.570736 7.717909 7.306917 6.378807 3.848382 4.672327 2.444032 2.798642 1.409425 2.426636 0.000000 2.795586 8.342314 6.938725 3.764329 6.096104 7.134762 8.430071 7.607643 6.975916 4.377823 5.122333 2.854524 2.449559 2.457100 1.414192 1.404052 0.000000 6.900554 8.443256 5.287894 1.465390 5.810989 6.561773 7.902612 6.159832 7.065221 4.254032 4.528840 3.734649 2.458287 4.896447 2.885400 5.106124 4.299175 0.000000 9.461696 2.069965 4.188706 7.596031 3.375826 2.211426 1.104441 2.901187 2.701583 5.807444 4.546100 6.880089 7.724594 7.352821 8.857342 8.526282 9.224715 8.714933 0.000000 9.358286 2.124686 4.086475 6.745183 2.796025 2.200105 1.113301 2.634335 3.501108 4.911046 3.821255 6.231184 7.059256 6.926107 8.346344 8.224011 8.872304 7.891543 1.804656 0.000000 9.626188 4.048115 2.131197 6.358286 3.485488 2.181512 2.625201 1.112107 2.933067 5.515935 4.035097 6.454982 6.843224 7.293357 7.958948 8.336870 8.651837 7.158246 2.581246 2.694827 0.000000 8.947333 4.096807 2.046601 4.985698 2.724423 2.190249 2.876010 1.103724 3.506003 4.213804 2.898936 5.306226 5.644894 6.355574 6.901742 7.480545 7.737007 5.845779 3.452110 2.560630 1.796587 0.000000 6.609023 3.984398 2.766633 5.364916 2.709291 2.206291 3.518543 2.913180 1.104905 4.305884 3.063100 4.561281 5.122100 4.858223 5.870999 5.631336 6.105902 6.354271 3.775091 4.369681 3.477740 3.817981 0.000000 6.984098 2.669112 4.033988 6.538633 2.713785 2.180793 2.701653 3.509280 1.103249 4.750372 3.661175 5.281659 6.197516 5.347896 7.037712 6.294756 7.084894 7.716405 2.851154 3.773556 3.847428 4.343572 1.786400 0.000000 8.260406 3.598288 3.139188 6.838867 3.440360 2.200241 2.868541 2.762094 1.107036 5.611328 4.220519 6.166581 6.780235 6.507020 7.625578 7.374253 7.902411 7.796548 2.586731 3.793633 2.712940 3.825274 1.803823 1.786428 0.000000 5.299137 4.324613 5.256584 3.846713 2.533669 4.034288 4.666796 4.900803 4.735684 1.103018 2.145510 2.177701 3.457256 2.681528 4.636173 4.079210 4.890452 5.308255 5.715726 4.816064 5.905708 4.704798 4.648091 4.680826 5.812497 0.000000 6.125790 5.385799 4.837775 2.511133 3.123185 4.436490 5.280692 4.734515 5.369694 1.107673 2.138380 2.155307 2.734739 3.362457 4.109043 4.536133 4.853188 3.881966 6.330286 5.176525 5.805170 4.260887 5.150367 5.659825 6.350547 1.796223 0.000000 6.504294 4.704045 2.363106 2.736747 2.117635 2.719974 4.098176 2.679353 3.402442 2.241254 1.105563 2.828505 3.074223 3.935473 4.285445 4.923779 5.087875 3.851050 4.899424 4.271814 3.783131 2.651580 3.009871 4.076254 4.217512 3.119644 2.588778 0.000000 2.921809 5.583179 6.352415 4.558460 4.011493 5.295708 6.133476 6.340758 5.286269 2.763156 3.624792 2.172455 3.435114 1.094338 3.921913 2.177054 3.444198 5.863746 7.001979 6.633237 7.326582 6.481526 4.871374 4.983682 6.370233 2.450508 3.676712 4.329012 0.000000 7.371273 1.005273 4.869784 6.334405 1.988580 2.407258 1.949731 3.805718 3.096384 3.845068 3.194404 4.976834 6.156631 5.233954 7.308351 6.542499 7.479872 7.707893 2.834825 2.476404 4.310107 3.989714 3.800705 2.715177 3.884298 3.335306 4.504561 4.104753 4.658134 0.000000 8.295936 5.192181 0.989984 5.236935 3.663858 2.777167 4.105902 2.023287 2.658687 5.095781 3.661730 5.484699 5.562868 6.252045 6.389441 6.984139 7.062543 5.839323 4.232544 4.533007 2.385673 2.878172 2.343988 3.748646 2.615046 5.760729 5.544156 2.978840 6.541100 5.135138 0.000000 4.960723 9.056499 6.523582 2.779229 6.511620 7.404815 8.818432 7.434573 7.466928 4.750177 5.308003 3.468944 2.191108 3.921120 1.093581 3.412820 2.165140 2.577141 9.609879 9.084701 8.470798 7.410226 6.560836 7.874068 8.287054 5.602505 4.840393 4.886458 5.015364 8.239117 6.776674 0.000000 2.928225 9.340694 7.810610 4.666501 7.135284 8.115820 9.436237 8.566914 7.845601 5.471375 6.180137 3.948062 3.443721 3.446923 2.182746 2.175591 1.093569 4.960504 10.191738 9.915607 9.587764 8.738823 6.922116 7.939298 8.724978 5.963249 5.926813 6.089776 4.344624 8.495714 7.863103 2.496314 0.000000 6.883713 8.696697 5.125019 2.131935 6.067110 6.651612 8.096879 6.202919 6.943833 4.782758 4.834768 4.105299 2.781283 5.124824 2.872468 5.156864 4.220559 1.106984 8.813911 8.195907 7.148394 6.059591 6.121179 7.641222 7.590856 5.856379 4.621176 4.022717 6.129673 8.016121 5.519603 2.375210 4.751021 0.000000 7.899600 8.537975 5.162366 2.048367 5.966134 6.601819 7.864894 5.986076 7.277068 4.621686 4.737098 4.435717 3.332595 5.716973 3.957045 6.084610 5.365776 1.099562 8.659497 7.718233 6.919487 5.529758 6.671804 8.015338 7.935665 5.678619 4.070601 3.989590 6.606808 7.863830 5.828369 3.670965 6.056741 1.803729 0.000000 6.887011 9.251180 6.374528 2.132778 6.633494 7.509674 8.813936 7.198234 8.006888 4.789021 5.334858 4.105389 2.781830 5.127191 2.872036 5.159622 4.222027 1.107186 9.671941 8.790310 8.217477 6.848820 7.280635 8.583661 8.789314 5.758667 4.349773 4.791110 6.132894 8.455611 6.916610 2.371117 4.752180 1.811134 1.805404 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18ClNO3</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="4.070083"
                                 y3="-2.656271"
                                 z3="0.502696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.984946"
                                 y3="-2.340242"
                                 z3="-1.033311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.860977"
                                 y3="1.832104"
                                 z3="1.504526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.204166"
                                 y3="2.520518"
                                 z3="-0.645042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.122232"
                                 y3="-0.512192"
                                 z3="-0.623199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.301712"
                                 y3="-0.363087"
                                 z3="0.292578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.460465"
                                 y3="-1.081609"
                                 z3="-0.478061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.736627"
                                 y3="1.09853"
                                 z3="0.575848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.98641"
                                 y3="-1.129279"
                                 z3="1.601347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.030765"
                                 y3="0.165508"
                                 z3="-1.574942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.148897"
                                 y3="0.34824"
                                 z3="-0.633754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.351413"
                                 y3="0.143279"
                                 z3="-0.815885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.931689"
                                 y3="1.357372"
                                 z3="-0.34096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.017399"
                                 y3="-1.071965"
                                 z3="-0.546048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.150919"
                                 y3="1.348521"
                                 z3="0.376894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.229977"
                                 y3="-1.068188"
                                 z3="0.172366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.808052"
                                 y3="0.123733"
                                 z3="0.637678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.744414"
                                 y3="3.803742"
                                 z3="-0.188057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.292446"
                                 y3="-1.322308"
                                 z3="0.207257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.837623"
                                 y3="-0.410113"
                                 z3="-1.281979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.783218"
                                 y3="1.096164"
                                 z3="0.951911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.703365"
                                 y3="1.690242"
                                 z3="-0.355268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.06106"
                                 y3="-0.754294"
                                 z3="2.07456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.844192"
                                 y3="-2.199791"
                                 z3="1.375654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.8249"
                                 y3="-1.04229"
                                 z3="2.318909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.11312"
                                 y3="-0.767363"
                                 z3="-2.145642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.036474"
                                 y3="1.017345"
                                 z3="-2.282954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.118467"
                                 y3="1.236694"
                                 z3="0.023508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.587083"
                                 y3="-2.014817"
                                 z3="-0.897379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.049601"
                                 y3="-2.122768"
                                 z3="-1.330646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.910514"
                                 y3="1.40644"
                                 z3="2.396953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.602197"
                                 y3="2.276706"
                                 z3="0.738475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.750361"
                                 y3="0.107076"
                                 z3="1.192358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.819211"
                                 y3="3.835903"
                                 z3="0.915929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.021598"
                                 y3="4.557597"
                                 z3="-0.53197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.736753"
                                 y3="4.003706"
                                 z3="-0.636542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClNO3/c1-13(8-16,9-17)15-6-5-10-7-11(14)3-4-12(10)18-2/h3-4,6-7,16-17H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,18,17,15,10,11,14,7,8,12,16,13,6,1,5,2,3,4/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:36ClOOON2CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s6;s6;;s5s10;s10;s4s12;s12;s13;s1s14;s15s16;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s14;s2;s3;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4717939 0.1893146 0.1516186</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= 11026 NPrTT= 55046 LenC2= 9640 LenP2D= 30546.</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= 224 RedAO= T EigKep= 5.98D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36.</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">-1245.22275134664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.29283057004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070079223403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.50182840200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208997831955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.51069570938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008867307385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.51996521037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009269500988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52106529246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001100082091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52116247505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097182593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52116804029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005565240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118860140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020561102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118838243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118906098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000678543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118929497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118932178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118932382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118932409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118932409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.52118932410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1245.52118932</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">1.240441207198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.757924579094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.856208019039e+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=323400010.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172210 IEndB=      172210 NGot=   402653184 MDV=    84948375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948375 LenY=    84897758</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=  25200 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652596 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=323238453.</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= 25200 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.14D+02 7.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 9.45D+01 1.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.72D-01 7.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.01D-04 1.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.51D-08 1.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.54D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.18D-15 3.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 111 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 170.56 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">201.633 -5.067 189.671 16.339 -0.144 120.386</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">314.985 -7.514 351.182 48.137 1.796 203.638</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">PT2428.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T13:42:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-100.70091 -18.80722 -18.77123 -18.73227 -14.00375 -9.97815 -9.96559 -9.96286 -9.95408 -9.94752 -9.94544 -9.93545 -9.93300 -9.92628 -9.92447 -9.92328 -9.91164 -9.89542 -9.17991 -7.00569 -6.99188 -6.99167 -0.98265 -0.93794 -0.90948 -0.84745 -0.81178 -0.76698 -0.73282 -0.71080 -0.68619 -0.65661 -0.63472 -0.63309 -0.60071 -0.56974 -0.55309 -0.52940 -0.49318 -0.48872 -0.47545 -0.45298 -0.43604 -0.43274 -0.42759 -0.42422 -0.41564 -0.40978 -0.39656 -0.39042 -0.38466 -0.38221 -0.36847 -0.35708 -0.34998 -0.34762 -0.33852 -0.33102 -0.32551 -0.32444 -0.31298 -0.29712 -0.29554 -0.27283 -0.26754 -0.26538 -0.26021 -0.24231 -0.23596 -0.20703 -0.19950 -0.19572</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.06153 -0.04651 -0.03884 -0.01397 0.02304 0.02898 0.07637 0.07912 0.08509 0.09169 0.09853 0.10121 0.11086 0.11919 0.12394 0.13025 0.13274 0.13674 0.14075 0.15266 0.15329 0.15453 0.15738 0.16727 0.17184 0.17847 0.18256 0.18474 0.19573 0.20150 0.20502 0.20831 0.21649 0.22418 0.22875 0.24462 0.25083 0.26975 0.27153 0.27907 0.28702 0.29110 0.29481 0.31009 0.31360 0.32646 0.33478 0.34618 0.34686 0.35195 0.35827 0.36391 0.36798 0.37020 0.37307 0.38448 0.38943 0.39794 0.40087 0.40836 0.41632 0.42419 0.43078 0.43496 0.44808 0.46252 0.49607 0.50123 0.50959 0.51366 0.52557 0.53611 0.56057 0.58111 0.59463 0.60987 0.62068 0.63652 0.65283 0.65804 0.66958 0.68818 0.69879 0.72184 0.74144 0.75096 0.76904 0.77495 0.79854 0.81145 0.82064 0.83110 0.85301 0.87186 0.88771 0.88871 0.92008 0.92447 0.94517 0.94986 0.95976 0.98161 0.98884 1.00790 1.02379 1.02954 1.03797 1.05226 1.05980 1.08484 1.09125 1.10464 1.12031 1.12749 1.13513 1.15395 1.17256 1.19312 1.23223 1.23532 1.24615 1.27036 1.30049 1.32788 1.40922 1.44434 1.48531 1.67260 1.69490 1.78134 5.87784 5.90957 5.91214 8.81398 22.27010 22.45712 22.49146 22.50513 22.54368 22.56751 22.57823 22.61286 22.64065 22.65238 22.66288 22.68892 22.77224 31.52887 41.47407 41.52547 41.54982 217.71635</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O N C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.066788 -0.440054 -0.444696 -0.274595 -0.102709 0.204156 -0.344943 -0.420419 -0.746872 -0.589585 -0.208133 0.371580 0.189511 -0.364996 -0.340991 -0.113209 -0.226613 -0.534800 0.198622 0.187569 0.209743 0.230434 0.227351 0.267374 0.207746 0.230495 0.238335 0.291331 0.267890 0.352436 0.348755 0.245553 0.254047 0.224530 0.249257 0.222688</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.066788 -0.087618 -0.095941 -0.274595 -0.102709 0.204156 0.041248 0.019758 -0.044400 -0.120755 0.083198 0.371580 0.189511 -0.097106 -0.095438 -0.113209 0.027434 0.161676</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">3.77425235e-01 2.09240699e+00 7.62619207e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.01632519e+02 -5.06655141e+00 1.89670885e+02 1.63392479e+01 -1.43711738e-01 1.20386152e+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">-11.8441 -8.5853 0.0017 0.0019 0.0023 1.6368 12.0423 17.6813 36.6968</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">-4.3778 16.9740 36.5603 82.2826 91.5749 97.4381 116.6576 133.9160 150.4728 168.1931 176.4751 194.8946 230.1301 239.5296 249.3488 261.3017 294.4627 313.3500 321.2085 332.7354 343.5103 366.8696 376.9466 385.0607 447.8569 460.3279 494.4075 517.2318 549.7978 589.3733 618.3538 623.2315 662.5287 724.7393 731.9586 759.1911 802.7697 841.6284 852.6445 884.1559 891.5745 920.8980 926.0053 945.0603 954.7889 987.2476 991.3514 1012.2764 1016.2409 1063.1559 1088.9649 1097.9557 1114.8575 1122.2639 1151.9596 1156.6354 1172.0482 1187.6068 1190.0431 1195.9865 1234.5852 1250.5722 1270.7243 1283.7669 1318.6034 1324.9388 1359.0308 1372.4754 1377.7246 1381.3106 1404.2679 1405.6846 1438.0785 1443.8368 1452.9877 1463.3406 1468.8103 1469.5885 1477.6516 1483.1851 1486.4604 1588.9271 1597.8806 1640.6717 2930.5836 2949.5346 2964.4411 2976.8973 2991.8622 3025.3366 3051.7363 3054.2907 3069.2734 3073.4585 3079.3066 3094.4442 3129.6595 3157.5015 3159.0458 3177.7493 3327.8676 3572.9572</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.6408 6.3358 4.6707 3.9133 2.8942 5.7576 5.0256 4.3242 3.4051 3.3940 4.2361 3.9612 2.2279 1.2776 1.8183 1.7384 2.7162 3.4441 2.7157 1.2323 3.9198 4.1919 3.7659 5.1746 3.2055 3.1044 3.0841 3.5965 3.6032 4.3091 5.0581 2.9820 1.3418 4.7512 3.5018 3.6976 1.5181 2.2100 3.4796 2.0106 1.4811 2.2769 1.3426 2.1697 1.7219 8.7961 2.3866 1.6140 4.3332 2.6459 2.0086 1.4113 1.2598 2.1392 1.5151 2.2129 1.1196 1.7073 1.5011 2.5837 3.6703 1.8464 1.2926 1.3691 1.2404 1.2516 1.3202 1.2078 7.4809 1.2191 1.2962 2.9489 1.2030 1.1392 1.0761 1.0563 1.1246 1.2209 1.0864 1.6340 1.0505 8.1131 6.8946 8.0990 1.0680 1.0688 1.0328 1.0369 1.0619 1.0906 1.0940 1.1041 1.0959 1.0987 1.0989 1.0985 1.0997 1.0880 1.0926 1.0968 1.0634 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0001 0.0011 0.0037 0.0156 0.0143 0.0322 0.0403 0.0457 0.0454 0.0566 0.0777 0.0886 0.0695 0.0432 0.0666 0.0699 0.1388 0.1992 0.1651 0.0804 0.2725 0.3324 0.3153 0.4520 0.3788 0.3876 0.4442 0.5669 0.6417 0.8819 1.1395 0.6824 0.3470 1.4703 1.1054 1.2557 0.5764 0.9223 1.4904 0.9260 0.6937 1.1377 0.6783 1.1418 0.9249 5.0512 1.3819 0.9744 2.6367 1.7620 1.4034 1.0024 0.9226 1.5874 1.1846 1.7442 0.9062 1.4187 1.2525 2.1774 3.2960 1.7013 1.2297 1.3295 1.2706 1.2945 1.4366 1.3405 8.3662 1.3705 1.5059 3.4331 1.4658 1.3992 1.3386 1.3327 1.4295 1.5535 1.3977 2.1179 1.3676 12.0683 10.3716 12.8447 5.4040 5.4784 5.3475 5.4139 5.6002 5.8813 6.0030 6.0687 6.0825 6.1146 6.1390 6.1977 6.3464 6.3910 6.4240 6.5256 6.9388 8.0176</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.3167 0.1504 0.0673 1.5848 7.2661 1.5980 5.5972 12.7951 0.9015 1.1593 2.7255 2.2348 1.4398 2.2377 0.9355 23.1887 1.5961 7.4973 22.8187 130.1069 8.4031 1.3462 2.8456 8.8901 2.6992 13.6907 7.4235 4.1347 11.8208 19.2163 14.6299 30.5400 149.1621 8.3536 6.3884 7.2815 54.2435 14.9550 31.0365 3.4834 15.5637 17.3526 0.3739 35.6036 20.9156 36.4037 64.2666 4.2351 15.0525 45.9879 7.3684 50.7458 0.1158 70.4297 5.5875 17.8836 6.3946 29.3760 9.6637 13.1717 105.6879 38.5327 6.7090 3.1487 25.1995 2.3670 9.7540 19.2471 14.1500 23.6377 77.4261 20.4927 12.9125 18.7314 4.5738 8.1457 53.4834 98.0856 4.3545 45.4133 11.2320 0.6617 17.8250 111.7766 64.6247 99.3274 65.0604 24.6761 11.7056 3.2330 34.7889 43.0289 17.7681 52.7476 9.4528 7.3843 18.1233 6.0400 0.8033 5.5138 132.9967 5.6030</array>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
