<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259261</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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="-3.00377"
                        y3="1.96482"
                        z3="0.64542"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.7549"
                        y3="0.28526"
                        z3="-0.84566"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.47022"
                        y3="-1.41243"
                        z3="-0.90983"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.2189"
                        y3="-0.48397"
                        z3="0.77225"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.74685"
                        y3="0.66461"
                        z3="0.72887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.48782"
                        y3="-0.50486"
                        z3="-0.14188"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05218"
                        y3="-0.32024"
                        z3="-0.26766"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.92392"
                        y3="-0.19311"
                        z3="1.27455"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.25088"
                        y3="-1.14084"
                        z3="-0.8359"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.50352"
                        y3="1.72652"
                        z3="-0.11977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6900"
                        y3="0.92425"
                        z3="-0.72175"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.01381"
                        y3="-1.2301"
                        z3="0.40782"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.35753"
                        y3="-0.60025"
                        z3="-0.0154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53777"
                        y3="0.29237"
                        z3="0.41576"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.07997"
                        y3="1.09328"
                        z3="1.48265"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.38605"
                        y3="-1.13072"
                        z3="-0.17314"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.55737"
                        y3="0.2459"
                        z3="-1.0870"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.60974"
                        y3="-1.08183"
                        z3="1.83216"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.61775"
                        y3="0.36643"
                        z3="1.91255"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.30593"
                        y3="-1.06507"
                        z3="-1.93135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17572"
                        y3="-2.21265"
                        z3="-0.6008"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.85668"
                        y3="2.55652"
                        z3="0.50973"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.86584"
                        y3="2.16781"
                        z3="-0.89858"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.67546"
                        y3="0.92923"
                        z3="-1.82054"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.65851"
                        y3="1.34429"
                        z3="-0.4137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.42244"
                        y3="-1.68982"
                        z3="1.33509"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.25905"
                        y3="-2.07029"
                        z3="-0.27798"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.09128"
                        y3="0.28807"
                        z3="1.42183"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.99201"
                        y3="-0.07611"
                        z3="1.36988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <formula concise="C10H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.01909999999992</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/C10H15Cl2NO/c11-9(12)10(14)13-5-8-4-6-1-2-7(8)3-6/h6-9,13H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,12,6,5,7,14,13,1,2,4,3/E:(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s5;s6s10;s4s7;s3s4;s1s2s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;/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-16210.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=000259261.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259261</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 14 13 12 13 28 7 8 10 15 8 9 11 16 9 12 17 18 19 20 21 11 22 23 24 25 26 27 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7706 1.7529 1.2134 1.4863 1.3894 1.017 1.5638 1.5553 1.5558 1.0939 1.5561 1.5544 1.5555 1.0952 1.5599 1.537 1.1121 1.0952 1.0961 1.0994 1.0999 1.5536 1.1 1.0991 1.0989 1.0997 1.1127 1.1183 1.5413 1.1191</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">12 12 13 7 7 7 8 8 10 8 8 8 9 9 11 5 5 5 9 9 12 5 5 5 6 6 18 6 6 6 7 7 20 5 5 5 11 11 22 6 6 6 10 10 24 4 4 4 7 7 26 3 3 4 1 1 1 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">13 28 28 8 10 15 10 15 15 9 11 16 11 16 16 9 12 17 12 17 17 6 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 4 14 14 2 13 29 13 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">119.913 115.6975 121.9017 102.2664 107.3558 114.5246 101.5204 115.8309 113.8843 101.538 101.6758 115.9555 108.2337 113.9594 114.0654 102.831 113.1319 110.2759 111.5832 109.9592 108.9398 93.7486 114.1438 113.6874 113.8807 113.7464 107.4255 103.5109 112.1378 110.956 111.419 112.4743 106.4722 103.3159 111.0407 112.2355 111.4814 112.0779 106.7891 103.3396 112.0369 111.16 112.0239 111.5187 106.8588 111.7716 107.9178 108.9742 111.2672 109.8806 106.8721 123.3677 121.5152 114.8652 107.8536 110.633 108.8346 109.1499 109.2896 111.0146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">13 13 13 28 28 28 12 12 28 28 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 8 8 8 15 15 15 9 9 9 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 9 9 9 16 16 16 5 5 5 12 12 12 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 22 22 22 23 23 23 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">7 26 27 7 26 27 3 14 3 14 9 12 17 9 12 17 9 12 17 6 18 19 6 18 19 6 18 19 11 22 23 11 22 23 11 22 23 5 18 19 5 18 19 5 18 19 7 20 21 7 20 21 7 20 21 10 24 25 10 24 25 10 24 25 6 20 21 6 20 21 6 20 21 4 26 27 4 26 27 4 26 27 6 24 25 6 24 25 6 24 25 1 2 29 1 2 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">102.1258 -135.216 -19.5117 -60.3251 62.3331 178.0374 9.4862 -176.2113 170.8208 -14.8768 -33.8711 86.63 -151.0882 72.5135 -166.9854 -44.7035 -159.9791 -39.4781 82.8038 55.0111 -63.2806 173.008 -55.8354 -174.1271 62.1615 -179.736 61.9722 -61.7392 -71.053 169.3268 49.8804 35.8571 -83.7631 156.7905 161.0672 41.447 -77.9994 -56.0268 62.4817 -173.9748 55.5827 174.0913 -62.3653 179.8946 -61.5969 61.9466 36.8648 157.0783 -84.0004 -69.6772 50.5362 169.4576 162.2827 -77.5038 41.4175 -35.1025 -155.8827 84.634 71.3439 -49.4363 -168.9195 -160.6765 78.5433 -40.9399 -1.8345 -122.5363 117.998 -123.3944 115.9037 -3.562 115.607 -5.0948 -124.5605 73.0007 -47.7263 -165.886 -171.6147 67.6584 -50.5014 -50.024 -170.7509 71.0893 -0.4461 120.343 -119.9361 118.8706 -120.3404 -0.6195 -121.4863 -0.6973 119.0236 -135.7687 -17.2436 103.2878 49.8126 168.3377 -71.1309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 36383 LenC2= 6689 LenP2D= 21810.</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= 186 RedAO= T EigKep= 1.36D-03 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 34 out of a maximum of 174</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="81">0.00093 0.00166 0.00270 0.00280 0.00679 0.00927 0.01539 0.01597 0.02078 0.02477 0.02745 0.03185 0.03675 0.03967 0.04057 0.04074 0.04242 0.04421 0.04568 0.04890 0.04969 0.05128 0.05180 0.05301 0.05498 0.05582 0.05771 0.06105 0.06728 0.06766 0.06831 0.07263 0.07331 0.07684 0.08730 0.09083 0.09540 0.09903 0.10174 0.11192 0.11386 0.12513 0.12948 0.13134 0.15189 0.16531 0.19625 0.19881 0.21247 0.21851 0.22330 0.23213 0.23738 0.24067 0.24664 0.24842 0.25214 0.27102 0.27128 0.27536 0.28474 0.28534 0.31705 0.31861 0.32249 0.32393 0.32488 0.33662 0.33697 0.33728 0.33774 0.33792 0.33883 0.34136 0.34204 0.34276 0.34322 0.34467 0.44164 0.45940 0.82409</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27721101D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00046245 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 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 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">3.56213 3.54434 2.39782 2.78816 2.58397 1.93230 2.95492 2.94382 2.94597 2.08558 2.94156 2.94343 2.94558 2.08368 2.97909 2.92502 2.08971 2.08941 2.08775 2.08675 2.09423 2.97890 2.08867 2.08774 2.08812 2.08880 2.08985 2.08880 2.90292 2.07021 2.12435 2.08826 2.07056 1.78524 1.88230 1.98917 1.76873 2.03585 1.97900 1.77051 1.77257 2.02869 1.89278 1.98627 1.98885 1.79007 1.99470 1.92656 1.93755 1.94027 1.87530 1.64556 1.99075 1.97225 1.97612 1.97555 1.89634 1.80804 1.96023 1.92919 1.96072 1.93303 1.87355 1.80072 1.93258 1.94932 1.93976 1.96532 1.87692 1.79814 1.94968 1.93568 1.96371 1.94090 1.87660 1.97881 1.88602 1.87794 1.92882 1.90290 1.88663 2.18331 2.06160 2.03804 1.91588 1.97107 1.86573 1.91636 1.86176 1.92936 1.49153 -2.64743 -0.61415 -1.64361 0.50061 2.53390 0.03883 -3.07922 -3.10916 0.05598 -0.59378 1.50480 -2.66239 1.26243 -2.92217 -0.80618 -2.80700 -0.70842 1.40757 0.96377 -1.09235 3.01346 -0.97917 -3.03529 1.07053 -3.13665 1.09042 -1.08695 -1.24630 2.96017 0.86891 0.62144 -1.45528 2.73665 2.81722 0.74051 -1.35075 -0.97305 1.09505 -3.02002 0.97779 3.04588 -1.06918 -3.13685 -1.06875 1.09937 0.63259 2.75253 -1.43872 -1.22520 0.89474 2.98667 2.82489 -1.33836 0.75357 -0.61454 -2.72645 1.46354 1.24183 -0.87008 -2.96328 -2.80972 1.36155 -0.73164 -0.02385 -2.14346 2.04482 -2.16156 2.00201 -0.09290 2.03509 -0.08452 -2.17943 1.16773 -0.95268 -3.02395 -3.10129 1.06149 -1.00979 -0.97633 -3.09674 1.11517 -0.00474 2.09759 -2.07918 2.06699 -2.11387 -0.00746 -2.10906 -0.00673 2.09968 2.42622 -1.71251 0.33687 -0.73721 1.40724 -2.82656</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">0.00010 -0.00012 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00007 -0.00007 0.00011 0.00005 -0.00001 -0.00069 -0.00072 -0.00071 -0.00081 -0.00083 -0.00082 -0.00009 -0.00016 0.00002 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00004 0.00007 0.00006 0.00005 0.00007 0.00006 0.00005 0.00001 0.00004 0.00006 0.00000 0.00004 0.00006 0.00000 0.00003 0.00005 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00011 -0.00009 0.00003 -0.00005 -0.00003 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="187">-0.00023 -0.00005 -0.00006 0.00005 0.00004 -0.00004 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00016 0.00002 0.00014 -0.00009 0.00006 -0.00002 0.00003 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00011 -0.00002 0.00013 -0.00006 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00008 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00007 0.00004 -0.00007 0.00000 0.00010 0.00001 -0.00003 0.00008 -0.00005 0.00005 -0.00015 0.00014 -0.00005 0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00031 0.00029 0.00028 -0.00008 -0.00007 -0.00038 -0.00037 -0.00007 0.00005 0.00000 -0.00005 0.00006 0.00001 0.00003 0.00014 0.00010 0.00007 0.00008 0.00010 0.00002 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00004 0.00008 0.00009 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 0.00001 0.00004 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00002 0.00002 0.00002 0.00004 0.00008 0.00004 -0.00004 -0.00002 0.00010 0.00001 0.00003 0.00000 -0.00008 -0.00006 0.00052 0.00052 0.00045 0.00056 0.00056 0.00049 0.00059 0.00059 0.00052 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00009 0.00028 0.00021 0.00023 0.00027 0.00020 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00013 -0.00017 -0.00006 0.00007 0.00004 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00020 0.00003 0.00016 -0.00011 0.00007 -0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00012 -0.00001 0.00012 -0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00008 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00007 0.00001 -0.00003 0.00000 0.00008 0.00000 -0.00007 0.00010 -0.00003 0.00005 -0.00022 0.00007 0.00005 0.00010 -0.00004 -0.00069 -0.00073 -0.00073 -0.00050 -0.00054 -0.00054 -0.00017 -0.00023 -0.00036 -0.00042 -0.00012 -0.00001 -0.00005 -0.00010 0.00000 -0.00004 0.00000 0.00010 0.00006 0.00009 0.00011 0.00013 0.00004 0.00006 0.00008 -0.00004 -0.00002 0.00000 0.00004 0.00007 0.00008 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00007 -0.00007 -0.00006 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00007 0.00010 0.00000 0.00002 0.00016 0.00006 0.00008 0.00007 -0.00003 -0.00001 0.00052 0.00056 0.00051 0.00057 0.00061 0.00055 0.00059 0.00063 0.00057 0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00007 0.00017 0.00012 0.00026 0.00022 0.00017 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">3.56200 3.54417 2.39776 2.78823 2.58401 1.93226 2.95494 2.94386 2.94597 2.08558 2.94158 2.94339 2.94557 2.08367 2.97904 2.92505 2.08971 2.08942 2.08774 2.08675 2.09422 2.97886 2.08867 2.08774 2.08812 2.08881 2.08986 2.08877 2.90292 2.07021 2.12415 2.08829 2.07072 1.78514 1.88238 1.98914 1.76876 2.03583 1.97905 1.77048 1.77256 2.02868 1.89281 1.98629 1.98883 1.79009 1.99458 1.92655 1.93767 1.94021 1.87534 1.64556 1.99075 1.97224 1.97610 1.97559 1.89633 1.80804 1.96031 1.92912 1.96071 1.93303 1.87353 1.80070 1.93258 1.94937 1.93974 1.96534 1.87689 1.79818 1.94968 1.93568 1.96367 1.94093 1.87657 1.97874 1.88603 1.87792 1.92882 1.90298 1.88663 2.18324 2.06171 2.03801 1.91593 1.97084 1.86580 1.91642 1.86186 1.92932 1.49084 -2.64816 -0.61488 -1.64410 0.50008 2.53336 0.03865 -3.07945 -3.10952 0.05556 -0.59390 1.50479 -2.66245 1.26233 -2.92217 -0.80622 -2.80700 -0.70832 1.40763 0.96386 -1.09224 3.01360 -0.97913 -3.03523 1.07061 -3.13669 1.09040 -1.08695 -1.24626 2.96024 0.86900 0.62140 -1.45529 2.73665 2.81721 0.74053 -1.35072 -0.97311 1.09498 -3.02008 0.97775 3.04583 -1.06922 -3.13691 -1.06883 1.09930 0.63256 2.75253 -1.43874 -1.22523 0.89474 2.98667 2.82483 -1.33838 0.75354 -0.61454 -2.72644 1.46359 1.24180 -0.87010 -2.96325 -2.80970 1.36158 -0.73157 -0.02375 -2.14345 2.04484 -2.16140 2.00208 -0.09282 2.03516 -0.08455 -2.17944 1.16825 -0.95212 -3.02344 -3.10073 1.06209 -1.00924 -0.97574 -3.09611 1.11575 -0.00471 2.09763 -2.07919 2.06700 -2.11385 -0.00748 -2.10909 -0.00676 2.09961 2.42639 -1.71239 0.33713 -0.73699 1.40741 -2.82626</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">0.000047 0.000007 0.002156 0.000462</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">-3.896365e-08</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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 14 13 12 13 28 7 8 10 15 8 9 11 16 9 12 17 18 19 20 21 11 22 23 24 25 26 27 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.885 1.8756 1.2689 1.4754 1.3674 1.0225 1.5637 1.5578 1.5589 1.1036 1.5566 1.5576 1.5587 1.1026 1.5765 1.5479 1.1058 1.1057 1.1048 1.1043 1.1082 1.5764 1.1053 1.1048 1.105 1.1053 1.1059 1.1053 1.5362 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">12 12 13 7 7 7 8 8 10 8 8 8 9 9 11 5 5 5 9 9 12 5 5 5 6 6 18 6 6 6 7 7 20 5 5 5 11 11 22 6 6 6 10 10 24 4 4 4 7 7 26 3 3 4 1 1 1 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">13 28 28 8 10 15 10 15 15 9 11 16 11 16 16 9 12 17 12 17 17 6 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 4 14 14 2 13 29 13 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">121.7162 119.6484 118.6344 102.2869 107.8481 113.971 101.3407 116.6454 113.3884 101.4428 101.5606 116.2351 108.4486 113.8048 113.9525 102.5634 114.2877 110.3839 111.0134 111.1694 107.4467 94.2837 114.0616 113.0015 113.2233 113.1908 108.652 103.5931 112.313 110.5346 112.3408 110.7543 107.3463 103.1736 110.7286 111.688 111.1401 112.6046 107.5398 103.0258 111.7087 110.9065 112.5121 111.2051 107.5215 113.3775 108.061 107.5981 110.5133 109.0282 108.096 125.0946 118.1213 116.771 109.7717 112.9337 106.8982 109.7995 106.6708 110.5442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">13 13 13 28 28 28 12 12 28 28 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 8 8 8 15 15 15 9 9 9 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 9 9 9 16 16 16 5 5 5 12 12 12 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 22 22 22 23 23 23 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">7 26 27 7 26 27 3 14 3 14 9 12 17 9 12 17 9 12 17 6 18 19 6 18 19 6 18 19 11 22 23 11 22 23 11 22 23 5 18 19 5 18 19 5 18 19 7 20 21 7 20 21 7 20 21 10 24 25 10 24 25 10 24 25 6 20 21 6 20 21 6 20 21 4 26 27 4 26 27 4 26 27 6 24 25 6 24 25 6 24 25 1 2 29 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">85.4584 -151.6868 -35.188 -94.1718 28.683 145.1818 2.2245 -176.4263 -178.1416 3.2075 -34.021 86.2189 -152.5439 72.3321 -167.428 -46.1908 -160.8294 -40.5895 80.6477 55.2197 -62.5873 172.6587 -56.1021 -173.9091 61.3368 -179.7167 62.4763 -62.2778 -71.4077 169.6053 49.785 35.6058 -83.3812 156.7985 161.4148 42.4278 -77.3925 -55.7514 62.7415 -173.0343 56.0235 174.5164 -61.2594 -179.728 -61.2351 62.9891 36.2449 157.7082 -82.4328 -70.1987 51.2647 171.1237 161.8541 -76.6825 43.1764 -35.2103 -156.214 83.8545 71.1518 -49.8519 -169.7834 -160.9849 78.0113 -41.9202 -1.3663 -122.811 117.1595 -123.8484 114.7069 -5.3226 116.6018 -4.8429 -124.8724 66.906 -54.5845 -173.2596 -177.6909 60.8187 -57.8564 -55.9396 -177.4301 63.8948 -0.2714 120.1833 -119.1284 118.4298 -121.1156 -0.4272 -120.8404 -0.3857 120.3026 139.0124 -98.1194 19.3015 -42.2393 80.629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.003774"
                                 y3="1.964819"
                                 z3="0.645421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.754904"
                                 y3="0.28526"
                                 z3="-0.845656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.470221"
                                 y3="-1.412426"
                                 z3="-0.909828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.218902"
                                 y3="-0.483973"
                                 z3="0.77225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.746848"
                                 y3="0.664605"
                                 z3="0.728868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.487816"
                                 y3="-0.504858"
                                 z3="-0.141877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.052178"
                                 y3="-0.320244"
                                 z3="-0.267663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.923922"
                                 y3="-0.193109"
                                 z3="1.274545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.250883"
                                 y3="-1.140835"
                                 z3="-0.835901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.503515"
                                 y3="1.726518"
                                 z3="-0.119774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.689997"
                                 y3="0.924251"
                                 z3="-0.721754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.013811"
                                 y3="-1.230097"
                                 z3="0.407824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.357533"
                                 y3="-0.600254"
                                 z3="-0.015397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.537767"
                                 y3="0.292374"
                                 z3="0.415761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.079973"
                                 y3="1.093279"
                                 z3="1.482653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.386055"
                                 y3="-1.130719"
                                 z3="-0.173144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.557369"
                                 y3="0.2459"
                                 z3="-1.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.609735"
                                 y3="-1.081828"
                                 z3="1.832161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.617754"
                                 y3="0.366432"
                                 z3="1.912546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.305925"
                                 y3="-1.065071"
                                 z3="-1.93135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.175725"
                                 y3="-2.212645"
                                 z3="-0.600802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.856682"
                                 y3="2.556524"
                                 z3="0.509728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.865838"
                                 y3="2.167811"
                                 z3="-0.898584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.675465"
                                 y3="0.929227"
                                 z3="-1.820538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.658514"
                                 y3="1.344294"
                                 z3="-0.413699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.422436"
                                 y3="-1.689816"
                                 z3="1.335091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.259049"
                                 y3="-2.070285"
                                 z3="-0.277981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.091282"
                                 y3="0.288074"
                                 z3="1.421826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.992009"
                                 y3="-0.076108"
                                 z3="1.369875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15Cl2NO/c11-9(12)10(14)13-5-8-4-6-1-2-7(8)3-6/h6-9,13H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,12,6,5,7,14,13,1,2,4,3/E:(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s5;s6s10;s4s7;s3s4;s1s2s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.847926 0.000000 3.756230 2.847109 0.000000 3.032892 3.963918 2.292861 0.000000 4.926046 6.700433 4.978258 3.180690 0.000000 6.989985 8.310356 6.075494 4.794712 2.270861 0.000000 4.744047 5.867104 3.743332 2.503204 1.563831 2.445861 0.000000 6.339561 7.980505 5.946007 4.183287 1.555294 1.556090 2.428579 0.000000 6.280989 7.149468 4.729487 3.880338 2.441755 1.554394 1.559858 2.409388 0.000000 5.565298 7.435642 5.934240 4.420222 1.555763 2.438929 2.513461 2.409530 2.966205 0.000000 6.910754 8.469948 6.591185 5.320943 2.438760 1.555470 2.951789 2.412587 2.519655 1.553625 0.000000 4.401109 5.158310 2.817777 1.486300 2.587737 3.591219 1.536984 3.208628 2.561115 3.901097 4.408118 0.000000 2.726519 2.687164 1.213396 1.389385 4.358869 5.847495 3.430477 5.451925 4.712001 5.390227 6.276597 2.489797 0.000000 1.770583 1.752896 2.408980 2.471221 5.306953 7.092627 4.680808 6.536561 6.093375 6.232227 7.343962 3.864154 1.541309 0.000000 4.258818 6.334012 4.960484 2.877016 1.093927 3.315245 2.249984 2.257931 3.426075 2.235002 3.420556 2.773091 4.114445 4.806582 0.000000 8.053693 9.274395 6.901491 5.720804 3.316961 1.095223 3.432279 2.261139 2.235690 3.422077 2.237939 4.411793 6.766259 8.072110 4.314859 0.000000 4.317141 5.317898 3.456550 2.672950 2.210781 3.169292 1.112056 3.371972 2.203196 2.629684 3.225976 2.169913 3.218845 4.362406 2.755773 4.170018 0.000000 6.496298 7.954718 5.782193 4.017375 2.238718 2.236235 2.723097 1.095203 2.692733 3.421716 3.422543 2.964716 5.321573 6.456501 2.682055 2.679356 3.807436 0.000000 6.928570 8.815649 6.942159 5.041498 2.233896 2.235326 3.436134 1.096145 3.419671 2.687320 2.693681 4.219182 6.352598 7.310768 2.674593 2.679897 4.286929 1.766358 0.000000 6.634221 7.270312 4.896502 4.480126 3.221972 2.216510 2.212352 3.379349 1.099445 3.333739 2.708538 3.279139 5.063079 6.442074 4.221001 2.724434 2.342866 3.775791 4.306464 0.000000 6.769896 7.371099 4.724475 4.049330 3.198519 2.201984 2.225875 2.855740 1.099862 3.981939 3.485364 2.580039 4.846951 6.320800 4.058398 2.497802 2.983271 2.717797 3.879176 1.761884 0.000000 5.891814 8.058036 6.792908 5.091554 2.204339 3.192958 3.483729 2.854811 3.980976 1.099959 2.208003 4.736116 6.117928 6.784113 2.498873 4.049822 3.629788 3.879100 2.709914 4.402061 4.943880 0.000000 5.112561 6.883388 5.623134 4.397643 2.218645 3.216610 2.692679 3.378753 3.331565 1.099053 2.214784 4.084420 5.126311 5.868877 2.728093 4.214031 2.332667 4.309351 3.770494 3.422252 4.401488 1.765280 0.000000 7.194834 8.510946 6.639442 5.716162 3.207656 2.215788 3.294576 3.376980 2.698907 2.213987 1.098891 4.799582 6.480348 7.578742 4.204113 2.731707 3.275292 4.303758 3.775710 2.421806 3.688948 2.957810 2.378832 0.000000 7.759990 9.482646 7.659276 6.268417 3.200818 2.205399 3.974629 2.867505 3.485801 2.208282 1.099709 5.373607 7.291421 8.305032 4.057723 2.501558 4.298743 3.889402 2.729617 3.693640 4.341781 2.359834 2.951666 1.765747 0.000000 5.056769 5.954950 3.672066 2.113016 2.768550 3.603070 2.200255 2.915687 2.890987 4.256625 4.662715 1.112717 3.277070 4.522992 2.863520 4.277574 3.103503 2.324006 3.843393 3.821973 2.663654 4.963686 4.685510 5.234461 5.496221 0.000000 4.966714 5.107207 2.391922 2.130889 3.537936 4.063014 2.186794 4.008171 2.734028 4.698138 4.975856 1.118346 2.575573 4.100418 3.860175 4.740334 2.585684 3.695899 5.075983 3.212970 2.460204 5.633438 4.781396 5.182370 5.988338 1.791976 0.000000 2.659305 4.308551 3.198403 1.017002 2.945666 4.903269 2.796220 4.046615 4.278923 4.167519 5.278284 2.134074 2.111428 2.645274 2.316550 5.878616 3.002339 3.967686 4.735184 4.961432 4.584534 4.643728 4.202651 5.800507 6.127390 2.492171 3.023874 0.000000 2.380509 2.370901 3.049366 2.865943 5.821858 7.643102 5.308951 6.917578 6.706176 6.903647 8.024266 4.278297 2.205724 1.119128 5.206264 8.584001 5.180421 6.693893 7.641912 7.179144 6.818306 7.387501 6.670491 8.365381 8.945961 4.700275 4.541714 2.923960 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2168304 0.2334993 0.2146301</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-10.01892 -9.93743 -9.90612 -9.90550 -9.90174 -9.89260 -9.89182 -9.89124 -9.88969 -9.20262 -9.18934 -7.02835 -7.01564 -7.01453 -7.01378 -7.00084 -7.00026 -0.99419 -0.86730 -0.85056 -0.79915 -0.76828 -0.70070 -0.66269 -0.64586 -0.63331 -0.59872 -0.54564 -0.53556 -0.50327 -0.49183 -0.48062 -0.45921 -0.45499 -0.43858 -0.43044 -0.41288 -0.39690 -0.38134 -0.37187 -0.35481 -0.35099 -0.34587 -0.32332 -0.30777 -0.30513 -0.30298 -0.29507 -0.29267 -0.29076 -0.28730 -0.27157 -0.27058 -0.26435 -0.25885 -0.22602 -0.22428</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.05422 -0.00503 0.00317 0.05384 0.07109 0.09240 0.09630 0.09871 0.10436 0.10839 0.11350 0.11873 0.12838 0.13398 0.14278 0.15000 0.16034 0.16775 0.17271 0.18205 0.18361 0.19191 0.20744 0.21522 0.22423 0.23262 0.23936 0.25045 0.26647 0.27530 0.27871 0.28417 0.28694 0.29533 0.30253 0.30875 0.32301 0.33100 0.33876 0.35435 0.36979 0.38264 0.39625 0.40132 0.41865 0.42475 0.42940 0.44557 0.44979 0.45925 0.46346 0.47013 0.48232 0.49418 0.51983 0.53059 0.54016 0.55724 0.57072 0.58565 0.60126 0.62142 0.62813 0.64429 0.66658 0.68004 0.70150 0.71536 0.72430 0.74376 0.79981 0.81690 0.83088 0.83497 0.88913 0.90144 0.91484 0.93775 0.95406 0.97179 1.00002 1.01611 1.02281 1.04261 1.05263 1.09080 1.10337 1.10870 1.12843 1.16290 1.18774 1.19488 1.20302 1.23168 1.24248 1.27135 1.32797 1.35632 1.44079 1.47113 1.51843 1.66174 5.86704 5.87879 5.88363 5.89650 5.90328 5.91157 8.63106 8.71777 22.38604 22.45876 22.53728 22.55949 22.60302 22.62191 22.65357 22.67373 22.68765 22.68948 31.47536 41.53710 217.51255 217.60669</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-100.72148 -100.70836 -18.75234 -14.03502 -10.01936 -10.01892 -9.93743 -9.90612 -9.90550 -9.90174 -9.89260 -9.89182 -9.89124 -9.88969 -9.20262 -9.18934 -7.02835 -7.01564 -7.01453 -7.01378 -7.00084 -7.00026 -0.99419 -0.86730 -0.85056 -0.79915 -0.76828 -0.70070 -0.66269 -0.64586 -0.63331 -0.59872 -0.54564 -0.53556 -0.50327 -0.49183 -0.48062 -0.45921 -0.45499 -0.43858 -0.43044 -0.41288 -0.39690 -0.38134 -0.37187 -0.35481 -0.35099 -0.34587 -0.32332 -0.30777 -0.30513 -0.30298 -0.29507 -0.29267 -0.29076 -0.28730 -0.27157 -0.27058 -0.26435 -0.25885 -0.22602 -0.22428 -0.05422 -0.00503 0.00317 0.05384 0.07109 0.09240 0.09630 0.09871 0.10436 0.10839 0.11350 0.11873 0.12838 0.13398 0.14278 0.15000 0.16034 0.16775 0.17271 0.18205 0.18361 0.19191 0.20744 0.21522 0.22423 0.23262 0.23936 0.25045 0.26647 0.27530 0.27871 0.28417 0.28694 0.29533 0.30253 0.30875 0.32301 0.33100 0.33876 0.35435 0.36979 0.38264 0.39625 0.40132 0.41865 0.42475 0.42940 0.44557 0.44979 0.45925 0.46346 0.47013 0.48232 0.49418 0.51983 0.53059 0.54016 0.55724 0.57072 0.58565 0.60126 0.62142 0.62813 0.64429 0.66658 0.68004 0.70150 0.71536 0.72430 0.74376 0.79981 0.81690 0.83088 0.83497 0.88913 0.90144 0.91484 0.93775 0.95406 0.97179 1.00002 1.01611 1.02281 1.04261 1.05263 1.09080 1.10337 1.10870 1.12843 1.16290 1.18774 1.19488 1.20302 1.23168 1.24248 1.27135 1.32797 1.35632 1.44079 1.47113 1.51843 1.66174 5.86704 5.87879 5.88363 5.89650 5.90328 5.91157 8.63106 8.71777 22.38604 22.45876 22.53728 22.55949 22.60302 22.62191 22.65357 22.67373 22.68765 22.68948 31.47536 41.53710 217.51255 217.60669</array>
                     <matrix cols="186"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">0.74384 1.22402 0.97408 1.01174 1.08649 0.91407 1.80125 1.78426 1.80297 0.22734 0.22870 0.22710 0.90524 0.68996 0.92843 0.91222 0.53474 0.93840 0.74384 1.22402 0.97421 1.01134 1.09189 0.90545 1.79302 1.80331 1.79200 0.22790 0.22698 0.22789 0.80234 0.93398 0.79084 0.71721 0.93767 0.67446 1.13245 0.85922 0.97481 0.83337 1.28146 1.07227 1.05547 0.41804 0.29382 0.26940 1.15918 0.83115 0.82541 0.70785 0.97199 1.06426 1.06683 0.13790 0.30390 0.28364 1.17437 0.81406 0.72517 0.58348 0.87135 0.86445 0.86732 0.11405 0.05307 0.12356 1.17438 0.81413 0.72717 0.56627 0.89286 0.87339 0.83433 0.14760 0.06733 0.02298 1.17435 0.81408 0.72547 0.55969 0.87219 0.86526 0.87329 0.01477 0.04062 0.05467 1.17431 0.81417 0.72408 0.63167 0.87221 0.90129 0.88398 0.16643 0.23832 0.11757 1.17430 0.81418 0.72343 0.64967 0.84623 0.90169 0.91380 0.07639 0.21395 0.21282 1.17430 0.81420 0.72430 0.62782 0.87332 0.89044 0.89381 0.13502 0.16124 0.19878 1.17430 0.81423 0.72462 0.62440 0.89170 0.85364 0.91243 0.17913 0.08994 0.19731 1.17434 0.81414 0.72997 0.68681 0.80010 0.88733 0.93827 0.09267 0.15094 0.22768 1.17446 0.81422 0.79068 0.15988 0.86615 0.83327 0.81942 0.02778 0.07472 0.08164 1.17440 0.81386 0.71679 0.96387 0.88035 0.80048 0.91928 0.17077 0.11084 0.25989 0.52461 0.25969 0.52188 0.23999 0.51549 0.24518 0.51998 0.25271 0.51798 0.25118 0.51771 0.26833 0.51845 0.24927 0.51852 0.25003 0.51825 0.26662 0.51833 0.27312 0.51867 0.24836 0.51251 0.25761 0.50224 0.23463 0.49509 0.19829 0.49667 0.16684</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2480 0.6448 2.9566</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4392</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3238 -101.6867 -96.8610</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5574 -8.2333 -2.7801</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3666 -0.7295 4.0961 -1.5574 -8.2333 -2.7801</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">161.5716 -46.8080 -4.5321 60.2350 -14.7339 25.0972 42.1861 -11.6916 1.8665 9.9655</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5405.7121 -839.8767 -443.7703 156.0440 -115.4026 118.1275 -57.3594 -57.4112 -58.0613 -1074.2825 -946.9661 -221.3985 -40.9900 -16.8217 37.5102</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.918168"
                                 y3="0.108799"
                                 z3="2.222345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.121791"
                                 y3="2.128549"
                                 z3="0.043045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.293694"
                                 y3="-1.113841"
                                 z3="-1.138451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.202718"
                                 y3="-0.577201"
                                 z3="0.860692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.649648"
                                 y3="0.764568"
                                 z3="0.508996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.503269"
                                 y3="-0.441744"
                                 z3="-0.05752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.050176"
                                 y3="-0.447473"
                                 z3="-0.276287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.859913"
                                 y3="0.116605"
                                 z3="1.24531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.333127"
                                 y3="-1.28737"
                                 z3="-0.642148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.373813"
                                 y3="1.687824"
                                 z3="-0.517394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.651317"
                                 y3="0.853103"
                                 z3="-0.912565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.043476"
                                 y3="-1.297341"
                                 z3="0.536199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.254428"
                                 y3="-0.53118"
                                 z3="-0.011951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.463047"
                                 y3="0.320211"
                                 z3="0.405373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.916222"
                                 y3="1.298657"
                                 z3="1.13737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.442209"
                                 y3="-1.006529"
                                 z3="0.065818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.529331"
                                 y3="-0.096968"
                                 z3="-1.186625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.578766"
                                 y3="-0.673412"
                                 z3="1.965957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.496887"
                                 y3="0.856334"
                                 z3="1.762639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.434069"
                                 y3="-1.447109"
                                 z3="-1.730123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.298308"
                                 y3="-2.286222"
                                 z3="-0.163367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.65469"
                                 y3="2.648752"
                                 z3="-0.049033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.730419"
                                 y3="1.916269"
                                 z3="-1.385958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.69119"
                                 y3="0.626836"
                                 z3="-1.993404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.579059"
                                 y3="1.394296"
                                 z3="-0.65142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.499889"
                                 y3="-1.637259"
                                 z3="1.48444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.230963"
                                 y3="-2.191592"
                                 z3="-0.052684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.288173"
                                 y3="-0.09265"
                                 z3="1.757061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.347799"
                                 y3="0.044187"
                                 z3="-0.178716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15Cl2NO/c11-9(12)10(14)13-5-8-4-6-1-2-7(8)3-6/h6-9,13H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,12,6,5,7,14,13,1,2,4,3/E:(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s5;s6s10;s4s7;s3s4;s1s2s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.076191 0.000000 3.927940 3.548911 0.000000 3.114220 3.416500 2.339825 0.000000 5.862267 4.984394 4.668238 3.171754 0.000000 7.783226 7.106894 5.935057 4.796642 2.282989 0.000000 5.589011 4.913571 3.516936 2.526872 1.563675 2.462835 0.000000 6.848141 6.424496 5.809990 4.139356 1.557805 1.556608 2.430760 0.000000 7.016644 6.472567 4.656597 3.907053 2.450046 1.557597 1.576465 2.410633 0.000000 7.041911 5.541659 5.479111 4.452081 1.558940 2.454021 2.523815 2.410840 2.978087 0.000000 8.226709 6.958085 6.266023 5.362076 2.456696 1.558733 2.976958 2.413540 2.528315 1.576368 0.000000 4.529342 4.690292 2.881057 1.475431 2.613809 3.613131 1.547855 3.230232 2.575093 3.930870 4.442954 0.000000 2.858266 2.798125 1.268872 1.367376 4.146343 5.758572 3.316216 5.306300 4.691975 5.157525 6.132305 2.483512 0.000000 1.884998 1.875586 2.409830 2.474217 5.133014 7.023133 4.628518 6.381753 6.105509 6.065541 7.255005 3.863844 1.536160 0.000000 5.095513 4.265186 4.615524 2.843466 1.103639 3.339098 2.250632 2.277462 3.444103 2.239256 3.446955 2.803979 3.836960 4.546556 0.000000 8.705772 8.187999 6.843550 5.716760 3.336403 1.102634 3.454775 2.270747 2.242391 3.446439 2.245212 4.433360 6.713937 8.023005 4.346803 0.000000 5.607465 4.449237 3.000970 2.724357 2.207371 3.199697 1.105825 3.375135 2.228720 2.652445 3.274834 2.155243 3.052493 4.318284 2.738322 4.207913 0.000000 6.548873 6.636635 5.794151 3.940874 2.248061 2.236702 2.723104 1.105668 2.690632 3.432852 3.430234 2.976775 5.224185 6.318719 2.709182 2.682148 3.804109 0.000000 7.466805 6.955748 6.769693 4.995480 2.234353 2.235627 3.441443 1.104791 3.425319 2.674177 2.679660 4.250708 6.176730 7.111278 2.691922 2.691299 4.291076 1.795663 0.000000 7.641581 6.840836 4.776284 4.549207 3.243530 2.225208 2.242336 3.388178 1.104262 3.361867 2.727832 3.297511 5.076716 6.516114 4.250366 2.729862 2.397144 3.778962 4.316807 0.000000 7.076180 6.993589 4.838568 4.028229 3.190635 2.205728 2.225215 2.841365 1.108219 3.990499 3.499613 2.559599 4.881649 6.349029 4.056284 2.507280 2.994857 2.685859 3.875791 1.782488 0.000000 7.403579 5.800588 6.311136 5.110183 2.207183 3.204891 3.494671 2.851177 3.993526 1.105277 2.227848 4.767871 5.849170 6.561653 2.500516 4.070564 3.653799 3.886222 2.684067 4.432924 4.949147 0.000000 6.942141 5.062712 5.043442 4.457367 2.218962 3.235425 2.698403 3.382029 3.343623 1.104783 2.245946 4.107037 4.874106 5.720870 2.722416 4.243137 2.352758 4.319893 3.762650 3.453388 4.413407 1.782744 0.000000 8.714541 7.267667 6.291243 5.791883 3.232471 2.219195 3.328301 3.382399 2.708213 2.244946 1.104988 4.838096 6.373188 7.551904 4.237162 2.733552 3.342475 4.313313 3.768061 2.439451 3.711477 2.990494 2.424099 0.000000 9.061672 7.766885 7.332304 6.293030 3.213188 2.209318 3.998231 2.861039 3.497947 2.228729 1.105347 5.406188 7.128319 8.182050 4.077413 2.509406 4.348633 3.889377 2.699663 3.719969 4.357320 2.374811 2.987768 1.782758 0.000000 4.807541 5.419916 3.867509 2.100394 2.835878 3.581507 2.195123 2.950074 2.829410 4.309885 4.677503 1.105901 3.323982 4.549828 2.985531 4.237004 3.083497 2.341493 3.908631 3.756411 2.524031 5.036328 4.730851 5.235067 5.512881 0.000000 4.905409 5.199007 2.568131 2.093996 3.548389 4.123892 2.175607 4.070145 2.782021 4.695815 5.008159 1.105344 2.617830 4.118900 3.861878 4.822547 2.500264 3.778142 5.146078 3.235808 2.533460 5.635241 4.743328 5.205115 6.029378 1.790023 0.000000 2.678422 3.351675 3.230772 1.022531 3.305038 5.135415 3.119019 4.184769 4.505261 4.664051 5.693848 2.171422 2.062853 2.593760 2.679385 6.044233 3.459570 3.915883 4.878258 5.277319 4.621975 5.130636 4.798564 6.275165 6.514307 2.378509 2.966214 0.000000 2.440051 2.428341 2.545873 3.370168 6.079578 7.867026 5.421198 7.347395 6.828074 6.927937 8.073335 4.646945 2.177398 1.095507 5.569174 8.855962 4.982189 7.286417 8.122041 7.115094 7.042853 7.472312 6.473551 8.261836 9.040744 5.393832 4.686463 3.623157 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0207127 0.2448245 0.2326782</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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 36383 LenC2= 6724 LenP2D= 21858.</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= 186 RedAO= T EigKep= 1.38D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29.</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">-1438.98312270632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.62601476908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.357107937236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.10831693413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.482302165052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.04766914270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060647791434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.25639466468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208725521986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28425973019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027865065502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28615542508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001895694896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28622781683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072391752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28623259996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004783123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639786310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165263139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639806073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639806895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639825830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639829414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639829533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639829541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.28639829539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1439.28639830</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">1.434744948271e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.656358415708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.651936922794e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 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">1.27785025e+00 2.53696956e-01 1.16321751e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 17 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018114247 0.045964605 0.016598772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037973634 -0.006376510 -0.029076650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420186 -0.045784217 -0.052000555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003978352 -0.007389462 -0.008179016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003571953 -0.000466986 -0.004401055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562113 -0.000454547 0.000784772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491043 0.002288104 0.000143405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001280625 0.001551619 -0.005107484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006345512 0.001210266 -0.002539875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004373220 0.004166521 0.003910733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004944474 -0.003133545 -0.001530080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006877305 -0.007309097 0.000734854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016602070 0.030396678 0.053230636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003850386 -0.029509429 0.022845560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004550984 0.003475008 0.004242874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003944304 -0.002577189 -0.000578793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857015 -0.002023430 0.004081561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002736157 -0.006266079 0.001475964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003674573 0.004697637 0.001612779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260564 0.000254018 -0.003411418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001604651 -0.004024694 0.003257701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001380174 0.002144991 0.002744541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003668272 0.000899076 -0.002009170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000216396 -0.001434047 -0.004074012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003200619 0.000862461 0.001832921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008242 0.001830812 -0.003008523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109097 0.008518835 0.005825714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004111927 0.004453305 0.002392694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005400137 0.004035297 -0.009798849</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053230636</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013714362</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30888339531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30892390244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040507133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30892380787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909085307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167045198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909055757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000295495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909087689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909129546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909131963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909131984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909131993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30909131994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1439.30909132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.434096402463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.638811649301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643527827119e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-100.721708 -100.718701 -18.758968 -14.047711 -10.031518 -10.028167 -9.943837 -9.905991 -9.903200 -9.902366 -9.894537 -9.893308 -9.891435 -9.890930 -9.200340 -9.197227 -7.026226 -7.023555 -7.012464 -7.012236 -7.009326 -7.008713 -0.971584 -0.868458 -0.823186 -0.794512 -0.758712 -0.702613 -0.660552 -0.649162 -0.631492 -0.609386 -0.554689 -0.534311 -0.502439 -0.484925 -0.476433 -0.455386 -0.440121 -0.430683 -0.428991 -0.416572 -0.401170 -0.374893 -0.371042 -0.359716 -0.349742 -0.340211 -0.320318 -0.306989 -0.303877 -0.301278 -0.292004 -0.290079 -0.289180 -0.281982 -0.281196 -0.274607 -0.270086 -0.260295 -0.232717 -0.226706 -0.084902 -0.072256 0.015201 0.044998 0.069899 0.085490 0.092249 0.099281 0.105762 0.109139 0.116462 0.124040 0.127721 0.132396 0.139793 0.148490 0.156714 0.162891 0.171098 0.177130 0.181022 0.188965 0.204142 0.210959 0.221634 0.227440 0.233005 0.242906 0.267401 0.272637 0.279644 0.284351 0.295254 0.302339 0.303971 0.309058 0.321060 0.324328 0.336914 0.355711 0.369018 0.372926 0.388471 0.399434 0.417656 0.421128 0.431359 0.436996 0.445054 0.447650 0.461543 0.472748 0.480600 0.488010 0.495907 0.520290 0.545565 0.555536 0.562302 0.574381 0.592766 0.604473 0.621795 0.648379 0.673437 0.687087 0.704482 0.717663 0.721281 0.747729 0.762113 0.799872 0.810385 0.839282 0.873085 0.897159 0.915445 0.924649 0.947144 0.962872 0.999138 1.007751 1.023774 1.038677 1.046352 1.071432 1.094185 1.109319 1.133389 1.154776 1.166039 1.189099 1.203462 1.221348 1.236888 1.261764 1.325060 1.358363 1.424155 1.471275 1.501696 1.672972 5.856111 5.877953 5.881259 5.886558 5.892040 5.907459 8.610412 8.672547 22.365329 22.456599 22.531147 22.555494 22.602265 22.620545 22.648757 22.671392 22.682498 22.685130 31.460926 41.532656 217.485504 217.544688</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">137.017033 137.017044 29.117567 22.045521 15.957764 15.957667 15.957913 15.958349 15.958451 15.959044 15.957584 15.957130 15.958248 15.958274 21.398338 21.398482 20.479543 20.479093 20.497604 20.497741 20.497776 20.498458 2.450647 2.128887 2.370672 1.296483 3.174415 1.571194 1.554094 1.834696 1.524262 1.659438 1.604825 1.379150 1.322918 1.412713 1.318173 0.942497 1.792030 1.441841 1.190293 1.328005 1.440512 1.897097 1.422120 1.623953 1.088614 1.528342 1.226538 1.168524 1.254316 2.287146 1.397956 2.097419 1.482412 1.396570 2.292813 2.529767 1.313389 1.396372 2.013899 2.368588 2.485483 2.764102 2.365836 1.375670 1.172847 1.300823 1.226886 1.150518 1.225930 1.250075 1.129703 1.187109 1.274353 1.266946 1.386074 1.379323 1.334830 1.216784 1.523964 1.463572 1.241338 1.344947 1.627666 1.454070 1.447954 1.364169 1.515816 1.309970 1.411539 1.520311 1.617863 1.450095 1.484227 1.401735 1.376408 1.805388 1.568005 1.457759 1.732489 1.639011 1.705340 2.160525 2.397131 1.690035 1.811671 2.205981 2.363456 1.811647 2.793698 2.528960 3.123394 2.265547 1.840743 3.009160 1.905412 2.236497 1.956174 2.326686 2.395491 3.036607 2.825363 2.235566 1.771054 1.942045 2.528974 2.660340 2.932428 2.417333 2.839744 2.836695 2.656914 2.690352 2.805890 2.782706 2.836339 3.000207 3.037348 3.218030 2.992060 3.002844 3.159218 3.105801 3.224391 3.148110 3.059484 2.895729 2.705193 2.614807 2.775815 2.911012 2.784312 2.831169 2.700596 2.895615 2.776080 2.935709 2.951249 2.905549 3.225390 2.953533 3.180243 5.072572 16.521956 16.542574 16.531767 16.524405 16.516754 16.577429 34.762385 34.759960 57.409355 57.420587 57.382265 57.412482 57.413362 57.410427 57.407127 57.367432 57.385621 57.368330 80.073601 105.845060 561.693635 561.757672</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.434096402463D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5925.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:05:47.000+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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.065159 0.121641 -0.190301 -0.352119 -0.190896 -0.120432 0.005617 -0.524032 -0.526473 -0.493237 -0.461709 -0.502262 0.357789 -0.810523 0.215696 0.238131 0.239329 0.227307 0.230846 0.213963 0.232281 0.231456 0.215130 0.208550 0.232964 0.229878 0.263134 0.306619 0.336494</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="57">-10.02817 -9.94384 -9.90599 -9.90320 -9.90237 -9.89454 -9.89331 -9.89144 -9.89093 -9.20034 -9.19723 -7.02623 -7.02356 -7.01246 -7.01224 -7.00933 -7.00871 -0.97158 -0.86846 -0.82319 -0.79451 -0.75871 -0.70261 -0.66055 -0.64916 -0.63149 -0.60939 -0.55469 -0.53431 -0.50244 -0.48493 -0.47643 -0.45539 -0.44012 -0.43068 -0.42899 -0.41657 -0.40117 -0.37489 -0.37104 -0.35972 -0.34974 -0.34021 -0.32032 -0.30699 -0.30388 -0.30128 -0.29200 -0.29008 -0.28918 -0.28198 -0.28120 -0.27461 -0.27009 -0.26030 -0.23272 -0.22671</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.08490 -0.07226 0.01520 0.04500 0.06990 0.08549 0.09225 0.09928 0.10576 0.10914 0.11646 0.12404 0.12772 0.13240 0.13979 0.14849 0.15671 0.16289 0.17110 0.17713 0.18102 0.18897 0.20414 0.21096 0.22163 0.22744 0.23301 0.24291 0.26740 0.27264 0.27964 0.28435 0.29525 0.30234 0.30397 0.30906 0.32106 0.32433 0.33691 0.35571 0.36902 0.37293 0.38847 0.39943 0.41766 0.42113 0.43136 0.43700 0.44505 0.44765 0.46154 0.47275 0.48060 0.48801 0.49591 0.52029 0.54556 0.55554 0.56230 0.57438 0.59277 0.60447 0.62179 0.64838 0.67344 0.68709 0.70448 0.71766 0.72128 0.74773 0.76211 0.79987 0.81039 0.83928 0.87308 0.89716 0.91545 0.92465 0.94714 0.96287 0.99914 1.00775 1.02377 1.03868 1.04635 1.07143 1.09419 1.10932 1.13339 1.15478 1.16604 1.18910 1.20346 1.22135 1.23689 1.26176 1.32506 1.35836 1.42416 1.47128 1.50170 1.67297 5.85611 5.87795 5.88126 5.88656 5.89204 5.90746 8.61041 8.67255 22.36533 22.45660 22.53115 22.55549 22.60226 22.62055 22.64876 22.67139 22.68250 22.68513 31.46093 41.53266 217.48550 217.54469</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-100.72171 -100.71870 -18.75897 -14.04771 -10.03152 -10.02817 -9.94384 -9.90599 -9.90320 -9.90237 -9.89454 -9.89331 -9.89144 -9.89093 -9.20034 -9.19723 -7.02623 -7.02356 -7.01246 -7.01224 -7.00933 -7.00871 -0.97158 -0.86846 -0.82319 -0.79451 -0.75871 -0.70261 -0.66055 -0.64916 -0.63149 -0.60939 -0.55469 -0.53431 -0.50244 -0.48493 -0.47643 -0.45539 -0.44012 -0.43068 -0.42899 -0.41657 -0.40117 -0.37489 -0.37104 -0.35972 -0.34974 -0.34021 -0.32032 -0.30699 -0.30388 -0.30128 -0.29200 -0.29008 -0.28918 -0.28198 -0.28120 -0.27461 -0.27009 -0.26030 -0.23272 -0.22671 -0.08490 -0.07226 0.01520 0.04500 0.06990 0.08549 0.09225 0.09928 0.10576 0.10914 0.11646 0.12404 0.12772 0.13240 0.13979 0.14849 0.15671 0.16289 0.17110 0.17713 0.18102 0.18897 0.20414 0.21096 0.22163 0.22744 0.23301 0.24291 0.26740 0.27264 0.27964 0.28435 0.29525 0.30234 0.30397 0.30906 0.32106 0.32433 0.33691 0.35571 0.36902 0.37293 0.38847 0.39943 0.41766 0.42113 0.43136 0.43700 0.44505 0.44765 0.46154 0.47275 0.48060 0.48801 0.49591 0.52029 0.54556 0.55554 0.56230 0.57438 0.59277 0.60447 0.62179 0.64838 0.67344 0.68709 0.70448 0.71766 0.72128 0.74773 0.76211 0.79987 0.81039 0.83928 0.87308 0.89716 0.91545 0.92465 0.94714 0.96287 0.99914 1.00775 1.02377 1.03868 1.04635 1.07143 1.09419 1.10932 1.13339 1.15478 1.16604 1.18910 1.20346 1.22135 1.23689 1.26176 1.32506 1.35836 1.42416 1.47128 1.50170 1.67297 5.85611 5.87795 5.88126 5.88656 5.89204 5.90746 8.61041 8.67255 22.36533 22.45660 22.53115 22.55549 22.60226 22.62055 22.64876 22.67139 22.68250 22.68513 31.46093 41.53266 217.48550 217.54469</array>
                        <matrix cols="186"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">0.74386 1.22399 0.97448 1.01178 1.08830 0.92208 1.80158 1.80227 1.78301 0.22775 0.22745 0.22926 0.90430 0.91604 0.66767 0.95707 0.94925 0.57133 0.74386 1.22399 0.97455 1.01170 1.09088 0.92087 1.80273 1.78231 1.80168 0.22752 0.22939 0.22752 0.92096 0.65802 0.90845 0.95867 0.55882 0.93130 1.13255 0.85914 0.97725 0.86299 1.26786 1.06051 1.03722 0.43500 0.35256 0.25512 1.15916 0.83118 0.82761 0.68642 0.98871 1.10455 1.01980 0.14309 0.36491 0.17765 1.17438 0.81408 0.72469 0.58644 0.87344 0.86614 0.85786 0.12318 0.06889 0.09795 1.17439 0.81414 0.72693 0.56841 0.89192 0.86655 0.83631 0.15804 0.05674 0.02541 1.17437 0.81409 0.72596 0.56414 0.86337 0.85399 0.88588 0.02107 0.02957 0.07253 1.17433 0.81418 0.72303 0.63734 0.86586 0.89830 0.88287 0.15123 0.24292 0.12110 1.17432 0.81419 0.72259 0.65545 0.84110 0.88990 0.91697 0.07570 0.18121 0.23908 1.17433 0.81421 0.72371 0.63758 0.86376 0.89084 0.88833 0.12986 0.17889 0.18159 1.17433 0.81424 0.72392 0.63346 0.88098 0.85816 0.90370 0.17044 0.11022 0.18540 1.17434 0.81415 0.73306 0.67425 0.79908 0.89136 0.94133 0.08616 0.16310 0.22949 1.17451 0.81426 0.79131 0.18337 0.85775 0.79842 0.84167 0.02606 0.09102 0.05558 1.17474 0.81367 0.73114 0.99063 0.96353 0.75021 0.75604 0.24507 0.11964 0.16565 0.51895 0.24913 0.51866 0.24824 0.51748 0.23068 0.51653 0.26695 0.51469 0.25972 0.51535 0.26972 0.51572 0.26482 0.51613 0.25740 0.51556 0.27078 0.51574 0.27913 0.51633 0.25610 0.51494 0.25464 0.50916 0.22790 0.48981 0.18894 0.50225 0.13956</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.001458 0.026819 -0.240211 -0.303074 -0.187042 -0.118837 -0.004958 -0.511157 -0.510525 -0.483112 -0.454854 -0.506305 0.366037 -0.710319 0.231928 0.233102 0.251836 0.216521 0.225586 0.214931 0.219454 0.226470 0.213663 0.205135 0.227565 0.230421 0.262947 0.321244 0.358191</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">1.04600024e+00 -5.97114544e-02 7.37723172e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6587 -0.1518 1.8751</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2569</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.3641 -100.5768 -100.0869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0431 -0.8835 -3.0554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0215 -0.2342 0.2557 -0.0431 -0.8835 -3.0554</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">105.2087 -52.1735 -80.9762 47.9427 -19.6598 -37.0467 46.8060 -14.9912 -25.4367 8.1766</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4689.1670 -867.4911 -738.2402 179.9447 445.9692 141.4154 -13.6013 357.4856 -16.7415 -974.6720 -970.9377 -280.6409 -17.5815 130.1000 38.5963</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">-1439.3090913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.837E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.222E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0159647,-0.174135,0.1900996,-0.0320608,-0.6568684,-2.2716388</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0460002 -0.0597115 0.7377232</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.91816784"
                        y3="0.10879927"
                        z3="2.22234489">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015502 0.000003903 -0.000030826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001524 -0.000007027 -0.000009123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016651 0.000012955 0.000020420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024559 0.000022225 0.000041831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003870 0.000019164 -0.000005515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003693 -0.000016003 -0.000001149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014663 -0.000024126 0.000005600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000000 -0.000007347 0.000010828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004007 0.000015480 -0.000001679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004072 -0.000007547 -0.000008630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004044 -0.000002279 0.000017917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000258 -0.000018000 -0.000007994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000021599 -0.000019645 -0.000040614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003219 0.000025175 -0.000011114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003866 0.000000761 -0.000001398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001510 -0.000000438 0.000011566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006327 0.000001443 -0.000003907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004977 0.000000879 0.000005686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008644 0.000000864 0.000002467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001629 -0.000009655 0.000008388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002382 0.000002431 0.000011916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003776 -0.000003539 -0.000004679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006670 0.000000460 -0.000004204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004689 -0.000006390 0.000006109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004801 -0.000005738 0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004039 0.000007590 0.000005626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003825 0.000005667 0.000011136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005703 0.000008794 -0.000019068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002014 -0.000000056 -0.000012172</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.12179091"
                        y3="2.12854911"
                        z3="0.04304523"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.29369366"
                        y3="-1.11384088"
                        z3="-1.13845056"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.20271759"
                        y3="-0.57720102"
                        z3="0.86069204"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.64964804"
                        y3="0.7645676"
                        z3="0.50899629"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50326924"
                        y3="-0.44174413"
                        z3="-0.05751982"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05017634"
                        y3="-0.44747332"
                        z3="-0.27628729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.85991333"
                        y3="0.1166053"
                        z3="1.24531026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.33312672"
                        y3="-1.28737037"
                        z3="-0.64214836"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37381264"
                        y3="1.68782419"
                        z3="-0.51739411"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.65131691"
                        y3="0.85310305"
                        z3="-0.91256521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.04347618"
                        y3="-1.29734133"
                        z3="0.53619916"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.25442762"
                        y3="-0.53118047"
                        z3="-0.01195121"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46304655"
                        y3="0.32021094"
                        z3="0.40537273"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.91622169"
                        y3="1.29865718"
                        z3="1.13737046"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.44220941"
                        y3="-1.00652852"
                        z3="0.06581842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.529331"
                        y3="-0.09696786"
                        z3="-1.18662499"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57876595"
                        y3="-0.67341157"
                        z3="1.96595713"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.49688721"
                        y3="0.856334"
                        z3="1.76263917"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.43406909"
                        y3="-1.44710926"
                        z3="-1.73012296"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.29830797"
                        y3="-2.28622215"
                        z3="-0.16336726"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.65469036"
                        y3="2.64875213"
                        z3="-0.04903267"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.73041865"
                        y3="1.91626948"
                        z3="-1.3859578"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.69119031"
                        y3="0.62683627"
                        z3="-1.99340387"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.57905938"
                        y3="1.39429602"
                        z3="-0.65142001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49988894"
                        y3="-1.63725875"
                        z3="1.48444027"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.23096297"
                        y3="-2.19159205"
                        z3="-0.05268399"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.28817282"
                        y3="-0.09264952"
                        z3="1.75706071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.34779941"
                        y3="0.04418665"
                        z3="-0.17871563"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.01909999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15Cl2NO/c11-9(12)10(14)13-5-8-4-6-1-2-7(8)3-6/h6-9,13H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,12,6,5,7,14,13,1,2,4,3/E:(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s5;s6s10;s4s7;s3s4;s1s2s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259261</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.91817"
                        y3="0.1088"
                        z3="2.22235"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.12179"
                        y3="2.12855"
                        z3="0.04305"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.29369"
                        y3="-1.11384"
                        z3="-1.13845"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.20272"
                        y3="-0.5772"
                        z3="0.86069"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.64965"
                        y3="0.76457"
                        z3="0.5090"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50327"
                        y3="-0.44174"
                        z3="-0.05752"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05018"
                        y3="-0.44747"
                        z3="-0.27629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.85991"
                        y3="0.11661"
                        z3="1.24531"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.33313"
                        y3="-1.28737"
                        z3="-0.64215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37381"
                        y3="1.68782"
                        z3="-0.51739"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.65132"
                        y3="0.8531"
                        z3="-0.91257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.04348"
                        y3="-1.29734"
                        z3="0.5362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.25443"
                        y3="-0.53118"
                        z3="-0.01195"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46305"
                        y3="0.32021"
                        z3="0.40537"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.91622"
                        y3="1.29866"
                        z3="1.13737"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.44221"
                        y3="-1.00653"
                        z3="0.06582"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.52933"
                        y3="-0.09697"
                        z3="-1.18663"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.57877"
                        y3="-0.67341"
                        z3="1.96596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.49689"
                        y3="0.85633"
                        z3="1.76264"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.43407"
                        y3="-1.44711"
                        z3="-1.73012"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.29831"
                        y3="-2.28622"
                        z3="-0.16337"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.65469"
                        y3="2.64875"
                        z3="-0.04903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.73042"
                        y3="1.91627"
                        z3="-1.38596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.69119"
                        y3="0.62684"
                        z3="-1.9934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.57906"
                        y3="1.3943"
                        z3="-0.65142"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49989"
                        y3="-1.63726"
                        z3="1.48444"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.23096"
                        y3="-2.19159"
                        z3="-0.05268"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.28817"
                        y3="-0.09265"
                        z3="1.75706"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.3478"
                        y3="0.04419"
                        z3="-0.17872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <formula concise="C10H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.01909999999992</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/C10H15Cl2NO/c11-9(12)10(14)13-5-8-4-6-1-2-7(8)3-6/h6-9,13H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,12,6,5,7,14,13,1,2,4,3/E:(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s5;s6s10;s4s7;s3s4;s1s2s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;/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-17653.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=000259261-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259261</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000401 0.000106 0.104864 0.030508</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">-6.298754e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1121.8783421090</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.918168"
                                 y3="0.108799"
                                 z3="2.222345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.121791"
                                 y3="2.128549"
                                 z3="0.043045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.293694"
                                 y3="-1.113841"
                                 z3="-1.138451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.202718"
                                 y3="-0.577201"
                                 z3="0.860692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.649648"
                                 y3="0.764568"
                                 z3="0.508996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.503269"
                                 y3="-0.441744"
                                 z3="-0.05752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.050176"
                                 y3="-0.447473"
                                 z3="-0.276287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.859913"
                                 y3="0.116605"
                                 z3="1.24531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.333127"
                                 y3="-1.28737"
                                 z3="-0.642148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.373813"
                                 y3="1.687824"
                                 z3="-0.517394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.651317"
                                 y3="0.853103"
                                 z3="-0.912565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.043476"
                                 y3="-1.297341"
                                 z3="0.536199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.254428"
                                 y3="-0.53118"
                                 z3="-0.011951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.463047"
                                 y3="0.320211"
                                 z3="0.405373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.916222"
                                 y3="1.298657"
                                 z3="1.13737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.442209"
                                 y3="-1.006529"
                                 z3="0.065818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.529331"
                                 y3="-0.096968"
                                 z3="-1.186625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.578766"
                                 y3="-0.673412"
                                 z3="1.965957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.496887"
                                 y3="0.856334"
                                 z3="1.762639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.434069"
                                 y3="-1.447109"
                                 z3="-1.730123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.298308"
                                 y3="-2.286222"
                                 z3="-0.163367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.65469"
                                 y3="2.648752"
                                 z3="-0.049033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.730419"
                                 y3="1.916269"
                                 z3="-1.385958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.69119"
                                 y3="0.626836"
                                 z3="-1.993404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.579059"
                                 y3="1.394296"
                                 z3="-0.65142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.499889"
                                 y3="-1.637259"
                                 z3="1.48444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.230963"
                                 y3="-2.191592"
                                 z3="-0.052684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.288173"
                                 y3="-0.09265"
                                 z3="1.757061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.347799"
                                 y3="0.044187"
                                 z3="-0.178716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15Cl2NO/c11-9(12)10(14)13-5-8-4-6-1-2-7(8)3-6/h6-9,13H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,12,6,5,7,14,13,1,2,4,3/E:(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s5;s6s10;s4s7;s3s4;s1s2s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.076192 0.000000 3.927940 3.548911 0.000000 3.114220 3.416500 2.339826 0.000000 5.862267 4.984394 4.668238 3.171754 0.000000 7.783226 7.106894 5.935057 4.796642 2.282989 0.000000 5.589011 4.913570 3.516936 2.526872 1.563675 2.462835 0.000000 6.848141 6.424496 5.809990 4.139356 1.557805 1.556607 2.430759 0.000000 7.016644 6.472567 4.656598 3.907054 2.450046 1.557596 1.576466 2.410632 0.000000 7.041911 5.541660 5.479111 4.452082 1.558940 2.454020 2.523815 2.410840 2.978086 0.000000 8.226710 6.958085 6.266023 5.362077 2.456696 1.558733 2.976959 2.413540 2.528315 1.576368 0.000000 4.529342 4.690292 2.881057 1.475431 2.613809 3.613131 1.547855 3.230232 2.575093 3.930870 4.442954 0.000000 2.858266 2.798125 1.268873 1.367376 4.146343 5.758572 3.316216 5.306300 4.691975 5.157525 6.132305 2.483512 0.000000 1.884998 1.875586 2.409831 2.474217 5.133015 7.023133 4.628518 6.381753 6.105510 6.065542 7.255006 3.863844 1.536159 0.000000 5.095514 4.265187 4.615525 2.843466 1.103639 3.339097 2.250631 2.277462 3.444102 2.239256 3.446955 2.803979 3.836960 4.546556 0.000000 8.705772 8.187999 6.843549 5.716760 3.336403 1.102634 3.454775 2.270747 2.242390 3.446438 2.245211 4.433360 6.713937 8.023005 4.346802 0.000000 5.607465 4.449237 3.000970 2.724358 2.207371 3.199696 1.105825 3.375135 2.228720 2.652445 3.274834 2.155243 3.052493 4.318284 2.738322 4.207913 0.000000 6.548873 6.636635 5.794152 3.940874 2.248062 2.236702 2.723104 1.105668 2.690631 3.432852 3.430234 2.976775 5.224186 6.318719 2.709182 2.682147 3.804109 0.000000 7.466805 6.955748 6.769693 4.995480 2.234353 2.235627 3.441443 1.104791 3.425318 2.674177 2.679660 4.250708 6.176730 7.111278 2.691922 2.691300 4.291076 1.795663 0.000000 7.641582 6.840836 4.776284 4.549207 3.243530 2.225207 2.242336 3.388177 1.104262 3.361867 2.727832 3.297511 5.076716 6.516114 4.250365 2.729861 2.397144 3.778962 4.316806 0.000000 7.076180 6.993589 4.838569 4.028229 3.190635 2.205727 2.225215 2.841364 1.108219 3.990498 3.499613 2.559599 4.881650 6.349029 4.056284 2.507280 2.994857 2.685858 3.875790 1.782489 0.000000 7.403579 5.800588 6.311136 5.110183 2.207183 3.204891 3.494670 2.851177 3.993525 1.105277 2.227848 4.767870 5.849169 6.561653 2.500516 4.070564 3.653799 3.886222 2.684067 4.432924 4.949146 0.000000 6.942142 5.062712 5.043442 4.457367 2.218961 3.235424 2.698403 3.382029 3.343623 1.104783 2.245946 4.107037 4.874106 5.720870 2.722415 4.243136 2.352758 4.319893 3.762650 3.453387 4.413407 1.782744 0.000000 8.714541 7.267667 6.291243 5.791883 3.232471 2.219195 3.328301 3.382399 2.708212 2.244946 1.104988 4.838095 6.373188 7.551904 4.237161 2.733552 3.342475 4.313313 3.768061 2.439450 3.711477 2.990494 2.424098 0.000000 9.061672 7.766885 7.332304 6.293030 3.213187 2.209318 3.998231 2.861039 3.497946 2.228729 1.105347 5.406187 7.128318 8.182050 4.077412 2.509406 4.348633 3.889377 2.699663 3.719968 4.357320 2.374811 2.987767 1.782758 0.000000 4.807541 5.419917 3.867509 2.100394 2.835879 3.581506 2.195123 2.950074 2.829410 4.309885 4.677503 1.105901 3.323982 4.549828 2.985531 4.237003 3.083497 2.341493 3.908631 3.756411 2.524031 5.036328 4.730851 5.235067 5.512881 0.000000 4.905409 5.199007 2.568131 2.093997 3.548389 4.123891 2.175607 4.070145 2.782021 4.695815 5.008159 1.105344 2.617831 4.118900 3.861878 4.822546 2.500264 3.778142 5.146078 3.235808 2.533460 5.635241 4.743328 5.205114 6.029377 1.790022 0.000000 2.678422 3.351676 3.230773 1.022531 3.305039 5.135415 3.119019 4.184769 4.505261 4.664051 5.693849 2.171422 2.062853 2.593760 2.679386 6.044233 3.459570 3.915883 4.878258 5.277319 4.621974 5.130636 4.798565 6.275166 6.514307 2.378509 2.966214 0.000000 2.440052 2.428341 2.545873 3.370167 6.079578 7.867025 5.421198 7.347395 6.828073 6.927937 8.073335 4.646945 2.177398 1.095507 5.569174 8.855961 4.982189 7.286417 8.122040 7.115094 7.042853 7.472311 6.473551 8.261835 9.040743 5.393832 4.686462 3.623157 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15Cl2NO</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="3.759982"
                                 y3="-0.567059"
                                 z3="-1.209913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.740019"
                                 y3="1.875429"
                                 z3="0.357532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.515405"
                                 y3="-1.033894"
                                 z3="1.979546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.814854"
                                 y3="-0.881358"
                                 z3="-0.247727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.962637"
                                 y3="0.588415"
                                 z3="-0.678232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.95971"
                                 y3="-0.422092"
                                 z3="-0.228105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.584409"
                                 y3="-0.456602"
                                 z3="0.42175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.070709"
                                 y3="-0.158932"
                                 z3="-1.478485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.96254"
                                 y3="-1.166191"
                                 z3="0.708951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.788163"
                                 y3="1.721788"
                                 z3="0.003139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.165549"
                                 y3="1.023044"
                                 z3="0.318577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.512359"
                                 y3="-1.483216"
                                 z3="-0.017144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.704855"
                                 y3="-0.690806"
                                 z3="0.772717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.019317"
                                 y3="0.021819"
                                 z3="0.42038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.100509"
                                 y3="0.961875"
                                 z3="-1.257268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.89903"
                                 y3="-0.971857"
                                 z3="-0.404851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.203092"
                                 y3="0.055467"
                                 z3="1.324652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.723857"
                                 y3="-1.086679"
                                 z3="-1.969893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.561754"
                                 y3="0.47924"
                                 z3="-2.234907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.255898"
                                 y3="-1.098956"
                                 z3="1.771408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.912359"
                                 y3="-2.241951"
                                 z3="0.447471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.922882"
                                 y3="2.575758"
                                 z3="-0.685498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.287197"
                                 y3="2.102259"
                                 z3="0.911336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.401964"
                                 y3="1.021893"
                                 z3="1.397978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.998721"
                                 y3="1.527514"
                                 z3="-0.204038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.823219"
                                 y3="-1.994531"
                                 z3="-0.947166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.399989"
                                 y3="-2.247298"
                                 z3="0.773638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.081735"
                                 y3="-0.591367"
                                 z3="-1.191257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.77291"
                                 y3="-0.156353"
                                 z3="1.195291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15Cl2NO/c11-9(12)10(14)13-5-8-4-6-1-2-7(8)3-6/h6-9,13H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,12,6,5,7,14,13,1,2,4,3/E:(11,12)/CRV:10.3,14.1/rA:29ClClO1NCCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s5;s6s10;s4s7;s3s4;s1s2s13;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0207128 0.2448245 0.2326782</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= 7503 NPrTT= 36383 LenC2= 6724 LenP2D= 21858.</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= 186 RedAO= T EigKep= 1.38D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29.</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">-1439.00230198980</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.33043811143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.671863878369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.01522991075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.684791799317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.29443851781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279208607062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30571302701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011274509200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30706208175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001349054738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30826350104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001201419293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30850091622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237415182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30878158078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280664560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30879826452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016683734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30879974670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001482189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900574429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205997584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900610614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000361856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900602800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900612099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900613748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900613776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900613782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.30900613783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1439.30900614</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.434096876779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.638812411140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643528186114e+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=154626580.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124936 IEndB=      124936 NGot=   939524096 MDV=   788167025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167025 LenY=   788131988</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=  17391 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523616 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=154510268.</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= 17391 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.54D-15 1.11D-09 XBig12= 1.87D+02 5.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.54D-15 1.11D-09 XBig12= 9.72D+01 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.54D-15 1.11D-09 XBig12= 2.76D-01 5.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.54D-15 1.11D-09 XBig12= 1.31D-04 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.54D-15 1.11D-09 XBig12= 1.64D-08 2.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.54D-15 1.11D-09 XBig12= 1.16D-12 1.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.54D-15 1.11D-09 XBig12= 3.74D-16 1.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 90 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 129.11 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">145.644 -0.748 122.712 -4.263 1.992 118.982</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">200.395 -1.653 212.197 -9.430 2.181 246.510</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">PT1530.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:12:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-100.72171 -100.71870 -18.75897 -14.04771 -10.03152 -10.02816 -9.94383 -9.90598 -9.90319 -9.90236 -9.89454 -9.89330 -9.89141 -9.89091 -9.20034 -9.19722 -7.02622 -7.02355 -7.01246 -7.01223 -7.00932 -7.00871 -0.97158 -0.86846 -0.82319 -0.79450 -0.75871 -0.70261 -0.66055 -0.64916 -0.63149 -0.60939 -0.55469 -0.53431 -0.50244 -0.48492 -0.47643 -0.45537 -0.44012 -0.43068 -0.42899 -0.41657 -0.40117 -0.37489 -0.37104 -0.35972 -0.34974 -0.34021 -0.32032 -0.30699 -0.30387 -0.30127 -0.29200 -0.29008 -0.28918 -0.28198 -0.28120 -0.27460 -0.27008 -0.26029 -0.23271 -0.22670</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.08490 -0.07225 0.01520 0.04500 0.06991 0.08550 0.09226 0.09929 0.10577 0.10915 0.11647 0.12405 0.12772 0.13240 0.13980 0.14850 0.15672 0.16289 0.17110 0.17713 0.18104 0.18898 0.20415 0.21096 0.22164 0.22745 0.23301 0.24291 0.26742 0.27265 0.27966 0.28436 0.29526 0.30235 0.30398 0.30907 0.32108 0.32433 0.33692 0.35577 0.36905 0.37294 0.38847 0.39945 0.41768 0.42114 0.43137 0.43701 0.44506 0.44766 0.46155 0.47276 0.48062 0.48802 0.49591 0.52030 0.54557 0.55556 0.56234 0.57441 0.59278 0.60447 0.62182 0.64838 0.67345 0.68713 0.70452 0.71768 0.72130 0.74774 0.76212 0.79988 0.81040 0.83937 0.87310 0.89717 0.91546 0.92465 0.94715 0.96290 0.99914 1.00777 1.02377 1.03868 1.04637 1.07146 1.09420 1.10934 1.13339 1.15478 1.16605 1.18910 1.20347 1.22136 1.23690 1.26178 1.32507 1.35840 1.42416 1.47128 1.50169 1.67299 5.85612 5.87797 5.88128 5.88657 5.89205 5.90746 8.61042 8.67255 22.36533 22.45661 22.53115 22.55550 22.60228 22.62055 22.64876 22.67140 22.68251 22.68514 31.46093 41.53266 217.48551 217.54469</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.001419 0.026802 -0.240263 -0.303119 -0.186739 -0.118681 -0.005106 -0.511307 -0.510594 -0.483004 -0.454838 -0.506246 0.366208 -0.710409 0.231871 0.233079 0.251863 0.216532 0.225579 0.214920 0.219470 0.226408 0.213588 0.205080 0.227552 0.230408 0.262933 0.321241 0.358191</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.001419 0.026802 -0.240263 0.018122 0.045132 0.114399 0.246757 -0.069196 -0.076204 -0.043008 -0.022205 -0.012905 0.366208 -0.352218</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.07933991e-01 -1.76960163e-01 -8.86660272e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45644223e+02 -7.48344442e-01 1.22711853e+02 -4.26261620e+00 1.99169389e+00 1.18982271e+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">-19.9672 -11.6167 0.0014 0.0018 0.0023 8.7951 14.1935 29.4623 39.8556</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">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="81">5.2514 28.4325 39.6176 41.0887 104.4267 149.7170 155.4522 214.1427 231.6315 251.1098 296.5887 356.1478 376.4259 402.8905 433.2130 477.5275 570.0526 573.2392 606.5807 660.4177 682.1440 729.4322 749.9721 759.3698 791.5723 808.4083 838.8258 862.8397 880.9456 912.9576 925.0003 933.7857 952.8619 961.9188 984.4138 1016.5851 1037.6191 1055.7849 1073.6441 1103.2406 1109.2503 1136.6157 1150.1751 1167.5127 1186.2055 1198.8069 1206.5208 1211.5677 1237.8637 1251.2697 1265.0159 1269.1464 1274.1603 1286.1927 1292.5852 1310.2088 1313.6650 1350.3938 1354.3686 1451.4209 1464.4050 1470.4946 1474.3844 1493.3670 1503.7791 1626.2232 2982.1175 2994.0725 2999.7632 3004.2316 3008.3830 3015.6820 3044.9770 3049.5725 3057.2265 3064.2858 3065.9359 3071.0818 3076.1497 3164.8487 3537.3960</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">6.0549 5.1658 10.1107 4.4921 3.4460 6.6871 6.0832 3.5422 4.8615 5.1469 2.2356 3.1930 6.6221 2.5772 2.0712 2.4367 3.1419 1.4906 4.5610 4.3898 5.5655 3.3472 7.2996 3.9844 2.0835 1.7765 2.3744 2.0480 2.6493 2.2053 2.9434 2.2467 1.9732 1.6298 1.6445 1.9529 1.5906 1.6497 3.7194 1.9380 1.1062 1.1716 1.9167 1.6678 1.0742 1.2596 1.6918 1.2851 1.4367 1.8045 1.4152 1.4830 1.3615 1.5921 1.4082 1.5015 1.4688 1.3673 1.2801 1.1080 1.0827 1.0867 1.0913 1.1060 1.8297 7.9661 1.0639 1.0587 1.0614 1.0598 1.0624 1.0840 1.0905 1.1014 1.1003 1.0925 1.1040 1.1043 1.1046 1.0897 1.0780</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0001 0.0025 0.0093 0.0045 0.0221 0.0883 0.0866 0.0957 0.1537 0.1912 0.1159 0.2386 0.5528 0.2465 0.2290 0.3274 0.6015 0.2886 0.9888 1.1281 1.5258 1.0493 2.4190 1.3537 0.7692 0.6840 0.9844 0.8983 1.2114 1.0830 1.4838 1.1542 1.0555 0.8885 0.9389 1.1891 1.0090 1.0834 2.5260 1.3898 0.8019 0.8918 1.4939 1.3394 0.8906 1.0665 1.4510 1.1114 1.2971 1.6646 1.3343 1.4074 1.3023 1.5518 1.3862 1.5186 1.4934 1.4691 1.3835 1.3752 1.3679 1.3845 1.3978 1.4532 2.4378 12.4123 5.5744 5.5920 5.6273 5.6358 5.6650 5.8083 5.9573 6.0351 6.0591 6.0443 6.1140 6.1363 6.1585 6.4307 7.9475</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1253 1.6767 4.6652 1.8544 0.8033 5.4104 1.6964 0.5749 0.0921 2.7274 3.1782 9.9314 1.9540 17.7730 2.4768 4.5018 6.8606 14.0776 174.8493 11.3664 70.6384 10.8034 35.0092 0.2232 2.5623 12.6723 2.6279 8.7438 0.5467 0.7252 4.2128 3.9633 0.9227 0.8041 3.1359 0.1441 0.7277 1.8701 12.4575 2.3937 0.3979 2.8554 0.7557 0.5857 12.8622 7.4022 6.5546 1.5733 1.4739 18.2454 2.2310 12.5261 17.7632 0.9685 7.8268 2.2647 3.5227 1.1986 4.7959 30.8173 2.0278 12.4233 14.8342 9.8640 155.1074 221.5268 37.7817 25.4753 13.2080 60.1371 55.5224 15.0493 77.4737 12.6498 13.9239 23.6407 10.3801 38.7585 94.7215 0.7652 31.3824</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 17 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.12 0.12 -0.15 0.03 -0.03 0.18 0.10 -0.05 0.03 0.00 -0.05 0.06 0.01 -0.08 -0.11 0.00 0.01 0.04 0.00 0.04 0.01 -0.02 -0.15 -0.01 -0.01 0.09 0.10 0.04 0.02 -0.23 0.04 0.08 -0.12 -0.01 -0.02 0.12 0.04 -0.05 0.02 0.02 -0.04 -0.03 0.01 -0.16 -0.16 -0.02 0.01 0.11 0.01 0.14 -0.05 -0.05 -0.21 0.09 -0.01 -0.22 -0.07 0.01 0.21 0.10 -0.03 0.06 0.21 0.05 -0.06 -0.32 0.07 0.12 -0.28 0.06 0.20 -0.11 0.04 0.04 -0.16 -0.01 -0.12 0.18 -0.01 0.07 0.21 -0.04 -0.05 0.05 0.09 -0.12 -0.11 -0.01 -0.06 -0.04 0.17 0.00 0.00 0.14 -0.08 0.01 -0.03 0.17 0.08 -0.08 0.08 0.06 -0.04 -0.09 -0.09 -0.07 0.08 0.06 0.03 0.00 -0.03 -0.04 -0.01 -0.02 -0.22 -0.01 0.03 -0.20 -0.11 -0.10 -0.01 0.13 0.08 0.06 0.03 0.03 0.07 -0.02 -0.01 -0.08 0.16 0.12 0.02 -0.17 -0.17 -0.13 0.08 0.08 0.13 0.04 -0.03 0.03 -0.02 -0.05 -0.12 -0.01 -0.04 0.05 -0.01 0.00 -0.23 0.00 0.05 -0.32 0.00 0.08 -0.30 -0.14 -0.12 -0.19 -0.17 -0.17 0.02 0.09 0.09 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                  <table id="l716.forcematrix"/>
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               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 17 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">34.96885 34.96885 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">235.05307</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1768.11851 7371.57021 7756.38423</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.00661 0.00606 0.00672 0.99979 -0.01919 -0.00593 0.01923 0.9998</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.02071 0.24482 0.23268</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="81">7.56 40.91 57.00 59.12 150.25 215.41 223.66 308.10 333.27 361.29 426.72 512.42 541.59 579.67 623.30 687.05 820.18 824.76 872.73 950.19 981.45 1049.49 1079.04 1092.56 1138.89 1163.12 1206.88 1241.43 1267.48 1313.54 1330.87 1343.51 1370.95 1383.98 1416.35 1462.64 1492.90 1519.04 1544.73 1587.32 1595.96 1635.33 1654.84 1679.79 1706.68 1724.81 1735.91 1743.17 1781.01 1800.30 1820.07 1826.02 1833.23 1850.54 1859.74 1885.10 1890.07 1942.91 1948.63 2088.27 2106.95 2115.71 2121.31 2148.62 2163.60 2339.77 4290.60 4307.80 4315.98 4322.41 4328.39 4338.89 4381.04 4387.65 4398.66 4408.82 4411.19 4418.60 4425.89 4553.51 5089.52</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.237446</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.252353</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.192011</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1439.071560</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1439.057597</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1439.056653</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1439.116995</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">157.762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">52.394</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">127.001</scalar>
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                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.266</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.980</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">155.984</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">46.432</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.755</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">9.291</scalar>
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                        <list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.206</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.370</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.676</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.604</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.008</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.866</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.723</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.436</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.563</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.139</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.520</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.053</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.464</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.952</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.398</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.848</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.300</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.498</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.018</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.438</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.479934e-88</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.768841</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.359925e+07</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.096235</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000259261</scalar>
                  </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">-2.3077 -0.4498 -2.2537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2568</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9286 -99.2416 -102.7187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1682 -0.0885 2.9845</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0344 0.7214 -2.7557 -0.1682 -0.0885 2.9845</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.8228 0.3009 -17.1269 -2.0924 -2.8630 12.7464 -1.1112 7.3944 -5.4130 4.7911</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4807.0011 -844.4520 -609.1206 -18.5344 73.1115 17.0271 0.1373 -48.8730 23.1710 -966.0891 -896.2743 -245.6487 -5.7891 -2.9229 5.4827</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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</module>
