<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.08236"
                        y3="-2.4775"
                        z3="0.70629"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.22875"
                        y3="2.87817"
                        z3="0.20255"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42115"
                        y3="-2.23786"
                        z3="-0.24617"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.05632"
                        y3="0.20164"
                        z3="0.14457"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.50466"
                        y3="0.10369"
                        z3="-0.34842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.06164"
                        y3="0.18199"
                        z3="-1.02719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.4960"
                        y3="0.11911"
                        z3="0.82402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.35543"
                        y3="0.19927"
                        z3="-0.53332"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.94094"
                        y3="0.02094"
                        z3="0.34124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.00657"
                        y3="-1.00183"
                        z3="-0.1741"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.06225"
                        y3="1.40062"
                        z3="-0.40702"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.33674"
                        y3="-0.99704"
                        z3="0.28993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3802"
                        y3="1.38544"
                        z3="0.05785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.03639"
                        y3="0.20286"
                        z3="0.41006"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8349"
                        y3="-0.62438"
                        z3="0.84843"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.91656"
                        y3="1.13109"
                        z3="0.7325"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.6457"
                        y3="-0.81861"
                        z3="-0.94381"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.72885"
                        y3="0.94153"
                        z3="-1.03711"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.23696"
                        y3="-0.70843"
                        z3="-1.66797"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.24928"
                        y3="1.04975"
                        z3="-1.69435"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.27582"
                        y3="-0.71737"
                        z3="1.51628"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.36289"
                        y3="1.04484"
                        z3="1.41811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.20638"
                        y3="0.85678"
                        z3="-0.31618"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.64111"
                        y3="0.03425"
                        z3="1.18466"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.12028"
                        y3="-0.90495"
                        z3="-0.21704"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.5856"
                        y3="2.34675"
                        z3="-0.66964"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.06719"
                        y3="0.21394"
                        z3="0.76995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.51875"
                        y3="-2.17929"
                        z3="-0.57283"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.02309999999989</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/C11H14Cl2O/c1-2-3-4-5-8-6-9(12)7-10(13)11(8)14/h6-7,14H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,11,14,8,13,12,10,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s8;s1s10;s2s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s14;s3;/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-11808.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=000221337.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221337</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 13 10 28 5 6 15 16 7 17 18 8 19 20 9 21 22 10 11 23 24 25 12 13 26 14 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7091 1.7231 1.3696 0.9968 1.5331 1.5371 1.1076 1.1086 1.5355 1.1068 1.1075 1.5008 1.1109 1.1106 1.5266 1.1079 1.108 1.4127 1.3996 1.096 1.0962 1.0959 1.4088 1.3976 1.0915 1.3942 1.3975 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 10 7 7 7 23 23 24 3 3 8 8 8 13 1 1 10 2 2 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 23 24 25 24 25 25 8 12 12 13 26 26 10 14 14 11 14 14 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">111.5475 111.4316 110.2163 110.0722 110.2142 109.4756 105.2493 111.3318 110.2804 110.0519 109.685 109.666 105.6701 111.101 110.3537 109.7929 110.3683 110.3797 104.661 111.6522 109.9517 109.8917 109.7041 109.6944 105.7781 120.6046 121.0942 118.2997 111.7075 111.1272 111.7345 107.31 107.4028 107.317 123.8438 115.0872 121.0688 119.7978 120.1194 120.0828 119.2886 120.3709 120.3404 118.8752 118.7282 122.3966 118.0951 120.7238 121.1811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">28 28 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 3 3 8 8 8 8 26 26 1 1 10 10 2 2 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 3 12 3 12 13 26 13 26 1 14 1 14 2 14 2 14 13 27 13 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">0.6015 -179.5439 -179.8227 -57.8288 58.3647 -57.1311 64.8628 -178.9437 58.525 -179.481 -63.2875 176.7654 54.0091 -60.8515 54.0726 -68.6837 176.4557 -61.2367 176.007 61.1464 179.9621 57.9545 -58.0841 57.6239 -64.3837 179.5776 -58.0016 179.9908 63.9521 -85.1431 94.3868 37.6047 -142.8653 152.8143 -27.6557 60.0996 179.9119 -60.2487 -177.7504 -57.9381 61.9014 -61.9677 57.8446 177.6841 -0.1182 -179.9644 -179.661 0.4927 -179.8935 0.0399 -0.3529 179.5804 -0.094 179.8075 179.765 -0.3335 -179.9358 0.0576 0.1308 -179.8758 179.9286 -0.0393 0.0281 -179.9398 -179.8972 0.0706 0.1094 -179.9229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 35314 LenC2= 6315 LenP2D= 20296.</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= 184 RedAO= T EigKep= 4.41D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 155</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="78">0.00268 0.00296 0.00302 0.00401 0.00433 0.01478 0.01977 0.02046 0.02061 0.02080 0.02098 0.02121 0.02129 0.02145 0.02215 0.03430 0.03446 0.03497 0.03970 0.04771 0.04787 0.04817 0.05424 0.05502 0.05550 0.08286 0.08371 0.08384 0.09420 0.12058 0.12231 0.12244 0.12715 0.15584 0.15998 0.16000 0.16003 0.16051 0.16239 0.18995 0.20734 0.21901 0.21926 0.22483 0.23586 0.24699 0.24988 0.25002 0.25036 0.26832 0.28524 0.28941 0.29208 0.29466 0.30520 0.32495 0.32550 0.32748 0.32814 0.32829 0.32851 0.32864 0.32906 0.33058 0.34006 0.34127 0.34133 0.34427 0.34630 0.35348 0.41186 0.42038 0.44962 0.45988 0.46227 0.48739 0.48988 0.53298</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.42436503D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00218443 0.00000230 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000158 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">3.42355 3.44764 2.64511 1.86984 2.91804 2.94338 2.09659 2.09280 2.92168 2.09937 2.09740 2.87501 2.10309 2.08877 2.91724 2.09568 2.09543 2.69528 2.67429 2.09055 2.08838 2.09075 2.67222 2.65690 2.06759 2.65918 2.65862 2.06416 1.93176 1.96600 1.91146 1.91395 1.92764 1.89473 1.84613 1.97208 1.91425 1.90961 1.90424 1.90633 1.85356 1.97635 1.90627 1.89408 1.93815 1.90659 1.83669 1.96900 1.90588 1.90577 1.91245 1.91251 1.85471 2.09880 2.11046 2.07362 1.93812 1.94426 1.93824 1.88095 1.87875 1.88076 2.14137 2.05233 2.08948 2.09471 2.08981 2.09867 2.08411 2.07628 2.12279 2.08099 2.07315 2.12903 2.05673 2.10443 2.12203 -0.02460 3.11357 3.13840 -1.01617 1.01045 -0.99230 1.13632 -3.12024 1.02627 -3.12830 -1.10168 3.09507 0.92551 -1.06807 0.95161 -1.21795 3.07166 -1.06505 3.04858 1.05500 3.13667 1.00565 -1.01549 1.00245 -1.12858 3.13347 -1.01672 3.13544 1.11430 -1.32076 1.79412 0.83134 -2.33696 2.84942 -0.31888 1.04060 3.13732 -1.04931 -3.11526 -1.01855 1.07801 -1.08662 1.01010 3.10665 -0.03159 3.11349 3.13615 -0.00195 -3.11139 0.03096 0.00387 -3.13696 0.00063 -3.13933 3.13892 -0.00104 -3.14023 -0.00290 0.00059 3.13792 -3.13790 0.00147 0.00207 3.14144 3.13726 -0.00208 -0.00010 -3.13944</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00018 -0.00010 0.00007 -0.00004 0.00006 -0.00007 0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 0.00001 0.00001 0.00005 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00004 0.00003 0.00011 0.00012 0.00004 0.00005 0.00003 0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00013 -0.00004 -0.00003 -0.00004 -0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00006 -0.00002 -0.00004 0.00007 0.00005 -0.00012 0.00007 0.00008 -0.00015 0.00016 -0.00008 -0.00008 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">-0.00100 -0.00088 -0.00031 -0.00013 -0.00002 -0.00010 0.00004 0.00003 -0.00009 0.00002 0.00002 0.00005 0.00002 0.00000 -0.00010 0.00003 0.00003 0.00013 -0.00005 0.00003 0.00004 0.00003 0.00024 0.00011 0.00005 0.00014 0.00014 0.00004 0.00011 0.00011 -0.00003 -0.00007 0.00018 -0.00006 -0.00015 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00029 0.00015 -0.00012 -0.00016 -0.00004 -0.00016 0.00003 0.00002 0.00005 0.00000 -0.00001 -0.00010 -0.00004 0.00012 -0.00007 0.00008 -0.00003 0.00009 -0.00009 0.00002 -0.00008 0.00017 -0.00037 0.00019 0.00019 0.00005 -0.00024 0.00015 0.00028 -0.00042 0.00007 0.00025 -0.00033 0.00043 -0.00017 -0.00026 0.00005 0.00019 0.00064 0.00066 0.00060 0.00093 0.00095 0.00089 0.00069 0.00071 0.00065 -0.00034 -0.00046 -0.00029 -0.00051 -0.00063 -0.00046 -0.00040 -0.00052 -0.00035 0.00009 0.00005 0.00013 0.00010 0.00006 0.00013 0.00013 0.00009 0.00017 -0.00078 -0.00030 -0.00048 0.00000 -0.00079 -0.00031 -0.00005 -0.00013 -0.00019 -0.00001 -0.00008 -0.00014 -0.00012 -0.00020 -0.00026 0.00061 0.00047 0.00013 0.00000 -0.00056 -0.00072 -0.00008 -0.00024 0.00002 0.00000 0.00015 0.00013 0.00012 0.00004 0.00029 0.00021 -0.00019 -0.00005 -0.00017 -0.00003 0.00000 -0.00014 0.00008 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">-0.00010 0.00003 0.00026 0.00004 0.00018 -0.00024 0.00000 0.00004 0.00004 0.00003 0.00001 0.00011 0.00003 0.00005 0.00019 0.00000 0.00000 -0.00009 -0.00014 0.00004 0.00007 0.00004 0.00007 0.00016 0.00007 -0.00003 -0.00010 0.00011 0.00029 -0.00014 0.00001 0.00009 0.00008 -0.00005 0.00002 0.00021 -0.00006 -0.00004 -0.00002 -0.00003 -0.00009 0.00053 -0.00020 -0.00003 -0.00024 -0.00014 0.00006 0.00024 -0.00006 -0.00003 -0.00005 -0.00007 -0.00005 -0.00028 0.00015 0.00012 -0.00007 0.00010 -0.00002 0.00003 -0.00006 0.00003 -0.00032 0.00038 -0.00006 0.00009 -0.00005 -0.00004 0.00015 0.00003 -0.00018 0.00019 0.00016 -0.00035 0.00037 -0.00022 -0.00014 -0.00028 0.00089 0.00033 0.00041 0.00024 0.00033 0.00042 0.00025 0.00042 0.00050 0.00033 0.00091 0.00100 0.00105 0.00094 0.00103 0.00108 0.00090 0.00099 0.00104 0.00044 0.00039 0.00049 0.00039 0.00033 0.00044 0.00052 0.00047 0.00057 0.00248 0.00222 0.00243 0.00216 0.00228 0.00201 -0.00037 -0.00032 -0.00023 -0.00032 -0.00027 -0.00018 -0.00044 -0.00039 -0.00030 0.00086 -0.00034 0.00112 -0.00009 0.00013 0.00016 -0.00013 -0.00011 -0.00077 -0.00100 0.00037 0.00014 -0.00005 0.00031 -0.00008 0.00029 -0.00020 -0.00020 0.00004 0.00003 0.00010 0.00011 -0.00026 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00111 -0.00085 -0.00005 -0.00009 0.00016 -0.00034 0.00004 0.00007 -0.00005 0.00006 0.00003 0.00016 0.00005 0.00005 0.00009 0.00003 0.00003 0.00004 -0.00018 0.00007 0.00011 0.00006 0.00030 0.00027 0.00011 0.00010 0.00004 0.00015 0.00040 -0.00002 -0.00003 0.00001 0.00026 -0.00010 -0.00012 0.00025 -0.00009 -0.00003 0.00000 -0.00002 -0.00013 0.00082 -0.00004 -0.00015 -0.00040 -0.00019 -0.00010 0.00027 -0.00004 0.00001 -0.00004 -0.00008 -0.00014 -0.00032 0.00027 0.00005 0.00001 0.00008 0.00007 -0.00006 -0.00005 -0.00006 -0.00015 0.00001 0.00014 0.00029 0.00000 -0.00028 0.00029 0.00031 -0.00060 0.00026 0.00041 -0.00067 0.00080 -0.00039 -0.00040 -0.00023 0.00108 0.00096 0.00107 0.00084 0.00126 0.00137 0.00114 0.00110 0.00121 0.00098 0.00056 0.00054 0.00076 0.00043 0.00040 0.00062 0.00049 0.00047 0.00069 0.00054 0.00044 0.00063 0.00048 0.00039 0.00057 0.00065 0.00055 0.00074 0.00171 0.00193 0.00195 0.00217 0.00149 0.00171 -0.00043 -0.00045 -0.00042 -0.00033 -0.00035 -0.00032 -0.00057 -0.00059 -0.00056 0.00147 0.00013 0.00125 -0.00009 -0.00042 -0.00056 -0.00021 -0.00035 -0.00075 -0.00100 0.00052 0.00027 0.00007 0.00036 0.00021 0.00049 -0.00039 -0.00026 -0.00013 0.00000 0.00010 -0.00003 -0.00018 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">3.42244 3.44678 2.64506 1.86974 2.91820 2.94304 2.09663 2.09286 2.92163 2.09942 2.09743 2.87517 2.10315 2.08883 2.91733 2.09571 2.09546 2.69532 2.67410 2.09062 2.08849 2.09081 2.67253 2.65717 2.06771 2.65928 2.65866 2.06431 1.93216 1.96597 1.91143 1.91397 1.92790 1.89462 1.84601 1.97232 1.91416 1.90958 1.90424 1.90631 1.85343 1.97717 1.90623 1.89393 1.93774 1.90640 1.83659 1.96927 1.90584 1.90578 1.91241 1.91243 1.85457 2.09848 2.11074 2.07367 1.93813 1.94434 1.93831 1.88088 1.87870 1.88070 2.14122 2.05234 2.08962 2.09500 2.08981 2.09838 2.08440 2.07659 2.12219 2.08126 2.07356 2.12836 2.05753 2.10403 2.12162 -0.02483 3.11466 3.13936 -1.01511 1.01129 -0.99104 1.13768 -3.11910 1.02737 -3.12709 -1.10069 3.09563 0.92605 -1.06732 0.95204 -1.21755 3.07228 -1.06456 3.04904 1.05568 3.13721 1.00609 -1.01486 1.00293 -1.12819 3.13404 -1.01607 3.13599 1.11504 -1.31906 1.79605 0.83329 -2.33479 2.85091 -0.31717 1.04017 3.13687 -1.04973 -3.11559 -1.01890 1.07769 -1.08719 1.00950 3.10609 -0.03012 3.11362 3.13740 -0.00204 -3.11182 0.03040 0.00366 -3.13731 -0.00011 -3.14033 3.13944 -0.00078 -3.14017 -0.00254 0.00080 3.13842 -3.13828 0.00121 0.00194 3.14143 3.13736 -0.00211 -0.00028 -3.13975</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">0.000180 0.000042 0.009316 0.002184</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.157635e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 13 10 28 5 6 15 16 7 17 18 8 19 20 9 21 22 10 11 23 24 25 12 13 26 14 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8117 1.8244 1.3997 0.9895 1.5442 1.5576 1.1095 1.1075 1.5461 1.1109 1.1099 1.5214 1.1129 1.1053 1.5437 1.109 1.1089 1.4263 1.4152 1.1063 1.1051 1.1064 1.4141 1.406 1.0941 1.4072 1.4069 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 10 7 7 7 23 23 24 3 3 8 8 8 13 1 1 10 2 2 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 23 24 25 24 25 25 8 12 12 13 26 26 10 14 14 11 14 14 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">110.6819 112.6434 109.5186 109.6614 110.4456 108.56 105.7755 112.9918 109.6783 109.4127 109.1049 109.2244 106.2011 113.2365 109.2214 108.5228 111.0477 109.2395 105.2346 112.8153 109.1988 109.1925 109.5756 109.5789 106.2669 120.2526 120.9207 118.8095 111.0461 111.398 111.053 107.7703 107.6442 107.7594 122.6917 117.5896 119.7184 120.018 119.7373 120.2447 119.4105 118.9623 121.6272 119.2322 118.7827 121.9847 117.8419 120.5747 121.5832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">28 28 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 3 3 8 8 8 8 26 26 1 1 10 10 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">8 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 3 12 3 12 13 26 13 26 1 14 1 14 2 14 2 14 13 27 13 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-1.4096 178.3947 179.8169 -58.2225 57.8945 -56.8544 65.1062 -178.7768 58.8009 -179.2385 -63.1215 177.3343 53.0277 -61.1961 54.5232 -69.7834 175.9929 -61.0228 174.6706 60.4468 179.7182 57.6194 -58.1833 57.4361 -64.6627 179.5346 -58.2536 179.6476 63.8449 -75.6742 102.7955 47.6323 -133.898 163.2598 -18.2705 59.622 179.755 -60.1212 -178.4914 -58.3584 61.7654 -62.2588 57.8742 177.998 -1.8098 178.3899 179.6884 -0.1118 -178.2698 1.7741 0.2216 -179.7344 0.0363 -179.8701 179.8466 -0.0598 -179.9222 -0.166 0.0337 179.7898 -179.7883 0.0842 0.1185 179.991 179.7517 -0.1195 -0.0056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.082357"
                                 y3="-2.477496"
                                 z3="0.706291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.228754"
                                 y3="2.878171"
                                 z3="0.202546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.421151"
                                 y3="-2.237863"
                                 z3="-0.246168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.056321"
                                 y3="0.201644"
                                 z3="0.144566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.504659"
                                 y3="0.103689"
                                 z3="-0.348417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.061639"
                                 y3="0.181989"
                                 z3="-1.027188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.496002"
                                 y3="0.119106"
                                 z3="0.824022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.355429"
                                 y3="0.19927"
                                 z3="-0.533322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.94094"
                                 y3="0.020935"
                                 z3="0.341244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.006571"
                                 y3="-1.001831"
                                 z3="-0.174103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.062249"
                                 y3="1.400617"
                                 z3="-0.407018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.336744"
                                 y3="-0.997041"
                                 z3="0.289932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.380199"
                                 y3="1.385444"
                                 z3="0.057848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.036386"
                                 y3="0.20286"
                                 z3="0.410061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.834896"
                                 y3="-0.624379"
                                 z3="0.848432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.916555"
                                 y3="1.131088"
                                 z3="0.732502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.645703"
                                 y3="-0.818613"
                                 z3="-0.943809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.728851"
                                 y3="0.941531"
                                 z3="-1.037108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.236961"
                                 y3="-0.708425"
                                 z3="-1.667966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.249285"
                                 y3="1.049749"
                                 z3="-1.694354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.275818"
                                 y3="-0.717365"
                                 z3="1.516281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.362888"
                                 y3="1.04484"
                                 z3="1.418111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.206378"
                                 y3="0.856784"
                                 z3="-0.316184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.641107"
                                 y3="0.034245"
                                 z3="1.184655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.120281"
                                 y3="-0.904947"
                                 z3="-0.217035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.585597"
                                 y3="2.346745"
                                 z3="-0.669636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.067195"
                                 y3="0.21394"
                                 z3="0.769949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.518748"
                                 y3="-2.179288"
                                 z3="-0.572833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.02309999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2O/c1-2-3-4-5-8-6-9(12)7-10(13)11(8)14/h6-7,14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,11,14,8,13,12,10,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s8;s1s10;s2s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">11  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">12  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">13  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">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>
                     </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="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74381 1.22404 0.97442 1.00962 1.09111 0.91654 1.79953 1.78832 1.80109 0.22711 0.22784 0.22753 0.88828 0.74717 0.90179 0.84839 0.62463 0.92546 0.74381 1.22406 0.97427 1.00996 1.08619 0.92556 1.79851 1.78812 1.80251 0.22731 0.22796 0.22755 0.87352 0.74352 0.91823 0.85179 0.63229 0.96412 1.13227 0.85945 0.94806 0.88968 1.06871 1.11545 1.28609 0.26556 0.33243 0.49008 1.17430 0.81419 0.72547 0.61257 0.86274 0.92313 0.87359 0.04535 0.24139 0.10977 1.17429 0.81423 0.72522 0.60590 0.86387 0.91550 0.88226 0.04074 0.19289 0.12501 1.17423 0.81416 0.71785 0.70183 0.87039 0.92550 0.89164 0.06701 0.32321 0.14132 1.17428 0.81427 0.72459 0.60211 0.86264 0.91937 0.87939 0.04430 0.20089 0.13896 1.17430 0.81393 0.74985 0.35022 0.89844 0.90631 0.81446 -0.10018 -0.27799 0.17393 1.17422 0.81434 0.72629 0.67429 0.87995 0.92263 0.91753 0.14513 0.23067 0.22052 1.17433 0.81384 0.76644 0.30166 0.90008 0.81453 0.85739 -0.04612 0.06729 0.16584 1.17432 0.81400 0.74717 0.53380 0.89514 0.93761 0.80881 0.08782 0.18878 0.22425 1.17428 0.81390 0.74140 0.66781 0.90890 0.85193 0.86573 0.06975 -0.00468 0.23765 1.17433 0.81399 0.74861 0.61257 0.91134 0.83080 0.86810 0.01996 -0.05096 0.22574 1.17432 0.81401 0.74777 0.51777 0.93359 0.89183 0.81422 0.16759 -0.03318 0.20503 0.51490 0.26832 0.51268 0.26134 0.51510 0.29634 0.51424 0.28704 0.51419 0.28718 0.51099 0.24293 0.51452 0.28557 0.51434 0.28364 0.51483 0.27071 0.51494 0.26229 0.51494 0.27160 0.51389 0.22179 0.50904 0.21539 0.47781 0.15539</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9399 0.5599 -0.9854</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.2773 -104.1283 -98.5647</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1499 -1.7133 0.6915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0461 -3.8048 1.7587 -1.1499 -1.7133 0.6915</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.8258 -3.4445 -22.9223 51.6035 -9.5041 0.2310 27.7906 -4.5677 -14.1241 0.6676</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5476.0698 -1641.0186 -304.7457 80.9745 44.4802 54.8014 44.0921 56.9582 47.0662 -1219.3419 -963.0126 -316.1523 17.8216 11.3472 20.9484</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="-3.095055"
                                 y3="-2.536329"
                                 z3="0.891361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.456656"
                                 y3="2.938881"
                                 z3="0.00985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.32375"
                                 y3="-2.209781"
                                 z3="-0.129154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.070618"
                                 y3="0.166019"
                                 z3="0.159004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.533871"
                                 y3="0.118495"
                                 z3="-0.331972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.047528"
                                 y3="0.250914"
                                 z3="-1.012363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.556673"
                                 y3="0.038671"
                                 z3="0.824697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.400768"
                                 y3="0.233527"
                                 z3="-0.546785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.017703"
                                 y3="-0.015624"
                                 z3="0.329146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.002009"
                                 y3="-0.985448"
                                 z3="-0.114487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.164907"
                                 y3="1.423861"
                                 z3="-0.503115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.338254"
                                 y3="-0.982515"
                                 z3="0.348181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.490371"
                                 y3="1.392035"
                                 z3="-0.035264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.099857"
                                 y3="0.199763"
                                 z3="0.396394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.862835"
                                 y3="-0.721504"
                                 z3="0.791497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.926759"
                                 y3="1.045054"
                                 z3="0.817083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.675059"
                                 y3="-0.755437"
                                 z3="-1.003156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.746288"
                                 y3="1.018199"
                                 z3="-0.946204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.245795"
                                 y3="-0.574093"
                                 z3="-1.732516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.237274"
                                 y3="1.181677"
                                 z3="-1.577549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.340118"
                                 y3="-0.856916"
                                 z3="1.441849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.422602"
                                 y3="0.914832"
                                 z3="1.490969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.268293"
                                 y3="0.881337"
                                 z3="-0.267927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.72831"
                                 y3="-0.067821"
                                 z3="1.173901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.187828"
                                 y3="-0.902368"
                                 z3="-0.310236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.720193"
                                 y3="2.366752"
                                 z3="-0.835214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.130837"
                                 y3="0.182233"
                                 z3="0.75682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.589505"
                                 y3="-2.099016"
                                 z3="-0.493511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.02309999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2O/c1-2-3-4-5-8-6-9(12)7-10(13)11(8)14/h6-7,14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,11,14,8,13,12,10,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s8;s1s10;s2s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.557494 0.000000 2.971231 6.028528 0.000000 5.875645 6.185610 3.385331 0.000000 7.244811 7.545786 4.510349 1.544158 0.000000 5.343583 5.343946 2.952200 1.557569 2.581157 0.000000 8.073661 8.560879 5.457463 2.576788 1.546085 3.966603 0.000000 4.123050 4.119130 2.479940 2.571079 3.942178 1.521390 5.147345 0.000000 9.471662 9.929478 6.725949 3.954923 2.573807 5.154933 1.543738 6.482754 0.000000 2.792455 4.630454 1.399730 3.292675 4.673350 2.556437 5.729732 1.426279 7.100262 0.000000 4.620945 2.794733 3.748433 3.534005 4.879732 2.555388 6.034759 1.415171 7.372561 2.445881 0.000000 1.811665 4.091777 2.406711 4.559942 6.013043 3.851746 6.986409 2.456333 8.411733 1.414080 2.809287 0.000000 4.081215 1.824411 4.204300 4.726889 6.164530 3.843645 7.227168 2.443406 8.631432 2.806050 1.405970 2.410115 0.000000 2.780506 2.789174 3.713337 5.176032 6.674089 4.380412 7.670192 2.859336 9.120351 2.463065 2.459992 1.407176 1.406880 0.000000 5.280552 6.504335 2.800665 1.109467 2.181775 2.205500 2.799238 2.797674 4.239689 3.016257 3.930118 4.232470 4.909275 5.062919 0.000000 6.168503 5.763624 4.068675 1.107460 2.182121 2.179583 2.815904 2.817108 4.254286 3.683537 3.383019 4.745655 4.511976 5.114524 1.767900 0.000000 7.252255 8.095402 4.343901 2.184932 1.110937 2.813672 2.179196 4.218850 2.794697 4.766299 5.331478 6.167464 6.600074 6.983597 2.550703 3.100258 0.000000 7.925609 7.515681 5.258577 2.180726 1.109896 2.806494 2.179975 4.239495 2.802612 5.220409 4.947800 6.534519 6.313911 7.024393 3.097348 2.533889 1.775979 0.000000 5.438573 6.122898 2.776638 2.192247 2.770649 1.112909 4.228089 2.183891 5.228139 2.799974 3.363738 4.164315 4.550304 4.900592 2.602520 3.096096 2.542868 3.066944 0.000000 6.219980 5.257431 4.004577 2.177531 2.820670 1.105332 4.253900 2.155144 5.284081 3.442581 2.642638 4.601800 4.039583 4.865317 3.102548 2.495661 3.166250 2.592387 1.762616 0.000000 7.642333 8.789106 5.103916 2.800485 2.178968 4.253421 1.108985 5.255448 2.181782 5.565701 6.268184 6.768496 7.341336 7.587013 2.564805 3.135622 2.535873 3.093782 4.442006 4.785422 0.000000 8.293685 8.268809 5.908966 2.804761 2.178786 4.254244 1.108852 5.280296 2.181726 5.967827 5.954473 7.114427 7.095513 7.635235 3.117574 2.588497 3.093426 2.531384 4.764437 4.430951 1.774347 0.000000 10.034773 9.944108 7.282123 4.279536 2.839559 5.311122 2.198536 6.706251 1.106269 7.507711 7.456682 8.827582 8.776625 9.416374 4.806199 4.478055 3.153483 2.615206 5.430358 5.207348 3.108492 2.549787 0.000000 10.132712 10.683109 7.484484 4.772713 3.536497 6.095296 2.202111 7.339982 1.105124 7.890489 8.206119 9.149922 9.411554 9.862504 4.924062 4.941732 3.812445 3.816641 6.225877 6.267632 2.529413 2.526347 1.786445 0.000000 9.501872 10.386228 6.644003 4.279375 2.843611 5.314671 2.198703 6.689979 1.106376 7.192981 7.714354 8.551843 8.980592 9.379504 4.466777 4.818715 2.610696 3.170829 5.153090 5.518814 2.546743 3.108469 1.786021 1.786408 0.000000 5.715001 2.920565 4.647618 3.690572 4.837868 2.762786 6.001715 2.176206 7.240904 3.440365 1.094123 3.903350 2.173368 3.446085 4.342297 3.388705 5.393933 4.666943 3.649497 2.405648 6.417460 5.828168 7.167092 8.089740 7.660516 0.000000 2.912305 2.934552 4.582640 6.230224 7.741917 5.472676 8.688961 3.951636 10.159474 3.451408 3.453377 2.176459 2.186812 1.092307 6.061521 6.119032 8.056597 8.102359 5.973022 5.938416 8.561902 8.616089 10.472858 10.870030 10.430235 4.351918 0.000000 3.960441 6.481142 0.989474 2.783857 3.689546 2.449727 4.695296 2.534608 5.872191 1.979043 3.935570 3.244502 4.677933 4.437083 2.273797 3.659383 3.403761 4.459511 2.071531 3.515351 4.399492 5.264417 6.417323 6.677646 5.727720 4.666386 5.389716 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6598376 0.2333062 0.1798314</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= 173 173 173 173 174 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 35314 LenC2= 6266 LenP2D= 20110.</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= 184 RedAO= T EigKep= 4.97D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">-1421.73266243881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.81712880730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084466368492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.03965754599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222528738690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.03379170367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005865842324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05320623298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019414529310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05546647698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002260243999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05550991563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043438650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05552023019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010314562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527053409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000249696100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527049698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527069175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527093249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527095049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527095109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527095110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05527095109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1422.05527095</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.417632230472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.448635054051e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.561785203152e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 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">1.55007565e+00 2.20269867e-01 -3.87703704e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022819409 -0.041421789 0.012254768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024099291 0.041764974 0.004119586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023277673 -0.020387500 -0.005468724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003221460 0.000080654 -0.000673689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120454 0.001037088 0.004861867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912772 0.001809095 -0.005820957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000704799 0.000167202 0.001025010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203874 -0.001342031 -0.004694685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005653376 0.000038244 0.003620592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007727974 0.008656464 0.002202239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484968 0.003760651 -0.000359591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016174019 0.031221908 -0.008636427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013920655 -0.021363517 -0.001846716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004692658 0.000703687 0.001455936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486120 -0.001576114 0.000238451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038751 0.000087234 -0.001647909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014054 -0.002569946 -0.000216941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150296 0.001825508 -0.000058445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002950048 -0.000742751 -0.000319406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000498936 -0.001611612 0.003007460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000877752 -0.000998701 -0.000404836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780905 0.000883063 -0.000652538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622465 0.005345322 -0.004049802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004705510 0.000004271 0.004438602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096365 -0.005898057 -0.003466008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000682284 0.001685032 -0.001115797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708076 -0.000006371 0.000233402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006362647 -0.001152009 0.001974558</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041764974</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009903713</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">-1422.06777367444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06796677054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193096105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06796240694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004363598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06796814313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005736190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785964427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108498867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785976775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785973561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785996897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785998272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785998320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785998320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785998321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06785998324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1422.06785998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.416882503428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.408474128336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.542094849901e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-100.706651 -100.706121 -18.809920 -9.989082 -9.975617 -9.973208 -9.940880 -9.933001 -9.928835 -9.927059 -9.912655 -9.904295 -9.900514 -9.888737 -9.185635 -9.184945 -7.011496 -7.011114 -6.997546 -6.997347 -6.996955 -6.996227 -0.991242 -0.826406 -0.791157 -0.768546 -0.739253 -0.710462 -0.677477 -0.672832 -0.630381 -0.575718 -0.553773 -0.549166 -0.528367 -0.510315 -0.466373 -0.437047 -0.433944 -0.416253 -0.402152 -0.396323 -0.393785 -0.377995 -0.371515 -0.365077 -0.351636 -0.342801 -0.334709 -0.331523 -0.320390 -0.307686 -0.302454 -0.298760 -0.293166 -0.289016 -0.274022 -0.267703 -0.266760 -0.231623 -0.205691 -0.058278 -0.045677 -0.036836 -0.002143 0.016443 0.072442 0.078415 0.087602 0.095377 0.103064 0.119323 0.125844 0.128221 0.138929 0.147805 0.152939 0.158003 0.163758 0.168857 0.170033 0.175724 0.188858 0.197620 0.211264 0.214158 0.226341 0.232495 0.248193 0.258679 0.262318 0.267807 0.280840 0.293911 0.302020 0.313063 0.316779 0.323050 0.325372 0.342761 0.349828 0.353860 0.361210 0.368189 0.375012 0.387311 0.391475 0.401290 0.409655 0.415495 0.425551 0.459513 0.465999 0.481020 0.486869 0.490486 0.503940 0.514744 0.522356 0.559407 0.563114 0.602216 0.621036 0.629157 0.641139 0.670384 0.686601 0.692150 0.696752 0.722815 0.756018 0.783813 0.797254 0.821972 0.844149 0.875510 0.898499 0.914018 0.927540 0.954490 0.962793 0.988803 1.000002 1.006450 1.038109 1.044570 1.052236 1.071409 1.075968 1.101291 1.121996 1.133129 1.137227 1.171854 1.179230 1.225674 1.233642 1.263051 1.342414 1.369518 1.465063 1.713440 5.869195 5.879389 5.898678 5.906314 5.911119 5.917506 8.781797 8.855416 22.277599 22.491201 22.511792 22.558253 22.588121 22.631509 22.645401 22.656594 22.662276 22.671748 22.766716 41.507937 217.677462 217.766320</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">137.016894 137.016903 29.116455 15.955286 15.955197 15.956301 15.954912 15.953997 15.954006 15.956948 15.958054 15.958317 15.958848 15.957688 21.398146 21.398377 20.479026 20.478813 20.497722 20.497579 20.497813 20.498396 2.566917 1.858857 2.581323 2.007572 1.718265 1.751665 1.609820 2.190607 1.464320 1.585929 1.921561 1.478858 1.214451 1.504883 1.343798 1.802906 0.977986 1.375356 1.536411 1.145703 1.150012 1.206665 1.217192 1.945179 1.559922 1.301039 1.558745 1.272832 1.904831 1.347926 1.690827 1.274855 1.521534 1.064392 2.378368 2.036289 2.438472 1.594485 1.924819 1.528737 1.757722 2.704983 2.441214 1.758801 0.988004 1.807527 1.080674 1.523140 1.253891 1.394649 1.037596 1.128370 1.272160 1.332150 1.464539 1.416819 1.162759 1.046836 1.127585 1.032175 1.291667 1.769500 1.418790 1.496509 1.318513 1.191871 1.496066 1.478788 1.370114 1.170465 1.300039 1.318517 1.310063 1.555195 1.844090 1.543695 1.486731 1.683341 1.899381 1.654006 1.777946 2.001220 2.156269 1.890547 2.133972 2.196203 1.624647 2.302271 2.141783 2.071608 1.744917 2.274602 2.189413 2.331761 2.124050 2.131185 2.351859 2.262168 2.862678 2.010386 2.327820 2.873381 3.179980 2.407571 3.035268 3.106021 2.861832 2.575207 2.670877 2.570323 2.664330 2.762040 3.023376 2.922467 2.846575 3.095567 2.946764 3.028606 3.059747 2.713003 2.966401 3.027777 2.737214 2.787007 3.068062 2.766790 2.572265 2.934612 3.205239 2.707121 2.700750 3.564809 2.559913 2.725679 2.667487 2.879187 2.923984 2.942939 2.799361 5.100311 16.519048 16.517061 16.538431 16.556901 16.571626 16.521375 34.840172 34.894252 57.406469 57.412422 57.410896 57.413382 57.408946 57.398552 57.394596 57.383957 57.372346 57.392925 57.384542 105.845267 561.888980 561.986484</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.416882503428D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1020.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T10:39:51.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.033306 -0.019264 -0.387777 -0.382506 -0.339917 -0.627123 -0.360814 0.496732 -0.705589 0.184705 -0.411691 -0.326659 -0.154484 -0.232955 0.216785 0.225974 0.188558 0.198719 0.198627 0.246078 0.199913 0.202017 0.214458 0.222769 0.213452 0.264316 0.275564 0.366805</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="56">-9.97321 -9.94088 -9.93300 -9.92883 -9.92706 -9.91265 -9.90430 -9.90051 -9.88874 -9.18563 -9.18494 -7.01150 -7.01111 -6.99755 -6.99735 -6.99696 -6.99623 -0.99124 -0.82641 -0.79116 -0.76855 -0.73925 -0.71046 -0.67748 -0.67283 -0.63038 -0.57572 -0.55377 -0.54917 -0.52837 -0.51032 -0.46637 -0.43705 -0.43394 -0.41625 -0.40215 -0.39632 -0.39379 -0.37799 -0.37151 -0.36508 -0.35164 -0.34280 -0.33471 -0.33152 -0.32039 -0.30769 -0.30245 -0.29876 -0.29317 -0.28902 -0.27402 -0.26770 -0.26676 -0.23162 -0.20569</array>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74384 1.22401 0.97476 1.01002 1.09205 0.92342 1.79938 1.78740 1.80054 0.22749 0.22844 0.22789 0.88174 0.72869 0.89097 0.87863 0.66544 0.93286 0.74383 1.22402 0.97462 1.01029 1.08823 0.92914 1.79716 1.78760 1.80275 0.22778 0.22851 0.22780 0.85181 0.73033 0.91806 0.85803 0.67868 0.98197 1.13230 0.85942 0.95019 0.89672 1.06121 1.11333 1.28068 0.25914 0.35183 0.48517 1.17432 0.81421 0.72433 0.62221 0.85507 0.92302 0.87101 0.04675 0.24382 0.11362 1.17431 0.81425 0.72480 0.61204 0.85608 0.91511 0.88007 0.03894 0.18641 0.12782 1.17426 0.81417 0.71719 0.70838 0.85615 0.93096 0.88741 0.06701 0.31860 0.14502 1.17431 0.81428 0.72422 0.61003 0.85446 0.91951 0.87652 0.04562 0.19763 0.14127 1.17435 0.81397 0.74965 0.37765 0.89153 0.89346 0.80996 -0.08254 -0.26188 0.17419 1.17426 0.81437 0.72491 0.68529 0.87140 0.91728 0.91184 0.14520 0.22877 0.21855 1.17438 0.81387 0.76523 0.33261 0.88604 0.81093 0.85141 -0.07003 0.06634 0.16259 1.17435 0.81402 0.74934 0.54425 0.89013 0.93151 0.80481 0.08175 0.19173 0.22841 1.17441 0.81392 0.73700 0.71463 0.89393 0.81353 0.85054 0.03328 0.01827 0.22595 1.17446 0.81400 0.74490 0.64961 0.88536 0.79853 0.86018 -0.00240 -0.03730 0.21444 1.17435 0.81404 0.75033 0.53054 0.93702 0.88014 0.81009 0.17082 -0.02743 0.20342 0.51441 0.27477 0.51266 0.26257 0.51325 0.30311 0.51321 0.29167 0.51142 0.28048 0.51317 0.24410 0.51384 0.28834 0.51375 0.28571 0.51076 0.27827 0.51100 0.26848 0.51078 0.27915 0.51169 0.22439 0.50698 0.21109 0.48210 0.14907</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.017563 -0.060632 -0.389979 -0.388357 -0.329834 -0.619156 -0.357850 0.459664 -0.691868 0.206628 -0.410300 -0.275465 -0.101771 -0.243323 0.210822 0.224771 0.183643 0.195124 0.208105 0.242734 0.197821 0.200543 0.210976 0.220518 0.210067 0.263922 0.281928 0.368832</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">1.64765056e+00 3.07277651e-01 -4.48657983e-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">4.1879 0.7810 -1.1404</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4101</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.7599 -105.5432 -99.1618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7641 -1.5423 1.1527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3950 -4.3882 1.9932 -0.7641 -1.5423 1.1527</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">87.0990 -2.8782 -23.5181 57.5363 -12.4621 1.7487 31.7652 -4.2714 -15.4392 -0.5212</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5704.4428 -1698.2819 -326.6784 133.1642 40.9786 106.4778 98.8317 50.8958 105.0306 -1277.9097 -1009.7779 -327.9559 39.8175 9.9125 35.8499</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">-1422.06786</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.581E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.256E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.780658,-3.2625335,1.4818755,-0.5680586,-1.146667,0.8570016</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Cl2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6476506 0.3072777 -0.448658</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="-3.09505456"
                        y3="-2.5363289"
                        z3="0.89136127">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000072714 0.000151458 -0.000066764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000058051 -0.000086189 0.000016530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000115165 -0.000011564 -0.000019017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000050783 -0.000021882 -0.000120359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018413 0.000008623 0.000065206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000082837 -0.000017305 0.000148825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008870 -0.000000901 -0.000060772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000090758 0.000108949 -0.000056967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012208 -0.000007514 0.000029318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013115 0.000075734 -0.000096053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000115254 -0.000199078 0.000015911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000271090 -0.000337935 0.000158923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000315601 0.000314312 0.000047856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000283365 0.000009290 -0.000082950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005383 -0.000011852 0.000005790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012282 0.000009877 0.000011906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003414 -0.000005904 -0.000022272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004557 0.000012952 -0.000004024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002913 0.000000461 -0.000015758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001109 0.000021179 0.000005692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003688 -0.000016634 -0.000002641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001313 -0.000008226 0.000014782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005839 0.000026637 -0.000018378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000033369 -0.000008053 0.000023108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007317 -0.000022966 -0.000027067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008298 0.000044933 0.000013346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000045267 -0.000007112 0.000019318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000031016 -0.000021290 0.000016511</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.45665639"
                        y3="2.93888116"
                        z3="0.00984955"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.32375042"
                        y3="-2.20978139"
                        z3="-0.12915405"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.07061819"
                        y3="0.16601904"
                        z3="0.15900405"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.53387114"
                        y3="0.11849546"
                        z3="-0.33197177"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0475276"
                        y3="0.25091391"
                        z3="-1.01236315"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.55667311"
                        y3="0.03867063"
                        z3="0.82469707"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.40076849"
                        y3="0.23352726"
                        z3="-0.54678482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.01770272"
                        y3="-0.01562377"
                        z3="0.32914596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.00200918"
                        y3="-0.98544753"
                        z3="-0.1144875"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.16490715"
                        y3="1.42386083"
                        z3="-0.50311514"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.33825442"
                        y3="-0.98251461"
                        z3="0.34818137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.49037105"
                        y3="1.3920347"
                        z3="-0.03526351"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.09985668"
                        y3="0.19976324"
                        z3="0.39639373"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.86283467"
                        y3="-0.72150384"
                        z3="0.79149662"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.92675853"
                        y3="1.04505448"
                        z3="0.81708346"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.67505917"
                        y3="-0.75543739"
                        z3="-1.00315576"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.74628759"
                        y3="1.01819878"
                        z3="-0.94620448"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.24579503"
                        y3="-0.57409315"
                        z3="-1.73251629"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.23727397"
                        y3="1.18167677"
                        z3="-1.57754946"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.34011755"
                        y3="-0.85691585"
                        z3="1.44184932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.42260229"
                        y3="0.91483228"
                        z3="1.49096944"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.26829324"
                        y3="0.8813374"
                        z3="-0.26792726"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.72831034"
                        y3="-0.06782116"
                        z3="1.17390131"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.18782788"
                        y3="-0.90236837"
                        z3="-0.31023572"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.72019256"
                        y3="2.36675235"
                        z3="-0.8352144"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.13083666"
                        y3="0.18223265"
                        z3="0.75682007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.58950452"
                        y3="-2.09901597"
                        z3="-0.4935109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.02309999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14Cl2O/c1-2-3-4-5-8-6-9(12)7-10(13)11(8)14/h6-7,14H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,11,14,8,13,12,10,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s8;s1s10;s2s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s14;s3;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14Cl2O)]</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="-3.09505"
                        y3="-2.53633"
                        z3="0.89136"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.45666"
                        y3="2.93888"
                        z3="0.00985"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.32375"
                        y3="-2.20978"
                        z3="-0.12915"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.07062"
                        y3="0.16602"
                        z3="0.1590"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.53387"
                        y3="0.1185"
                        z3="-0.33197"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04753"
                        y3="0.25091"
                        z3="-1.01236"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.55667"
                        y3="0.03867"
                        z3="0.8247"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.40077"
                        y3="0.23353"
                        z3="-0.54679"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.0177"
                        y3="-0.01562"
                        z3="0.32915"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.00201"
                        y3="-0.98545"
                        z3="-0.11449"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.16491"
                        y3="1.42386"
                        z3="-0.50312"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.33825"
                        y3="-0.98252"
                        z3="0.34818"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.49037"
                        y3="1.39204"
                        z3="-0.03526"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.09986"
                        y3="0.19976"
                        z3="0.39639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.86284"
                        y3="-0.7215"
                        z3="0.7915"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.92676"
                        y3="1.04505"
                        z3="0.81708"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.67506"
                        y3="-0.75544"
                        z3="-1.00316"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.74629"
                        y3="1.0182"
                        z3="-0.9462"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2458"
                        y3="-0.57409"
                        z3="-1.73252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.23727"
                        y3="1.18168"
                        z3="-1.57755"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.34012"
                        y3="-0.85692"
                        z3="1.44185"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.4226"
                        y3="0.91483"
                        z3="1.49097"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.26829"
                        y3="0.88134"
                        z3="-0.26793"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.72831"
                        y3="-0.06782"
                        z3="1.1739"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.18783"
                        y3="-0.90237"
                        z3="-0.31024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.72019"
                        y3="2.36675"
                        z3="-0.83521"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.13084"
                        y3="0.18223"
                        z3="0.75682"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.58951"
                        y3="-2.09902"
                        z3="-0.49351"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.02309999999989</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/C11H14Cl2O/c1-2-3-4-5-8-6-9(12)7-10(13)11(8)14/h6-7,14H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,11,14,8,13,12,10,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s8;s1s10;s2s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s14;s3;/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-12281.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=000221337-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221337</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000393 0.000131 0.068816 0.029098</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.810447e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1027.4289209810</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-3.095055"
                                 y3="-2.536329"
                                 z3="0.891361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.456656"
                                 y3="2.938881"
                                 z3="0.00985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.32375"
                                 y3="-2.209781"
                                 z3="-0.129154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.070618"
                                 y3="0.166019"
                                 z3="0.159004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.533871"
                                 y3="0.118495"
                                 z3="-0.331972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.047528"
                                 y3="0.250914"
                                 z3="-1.012363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.556673"
                                 y3="0.038671"
                                 z3="0.824697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.400768"
                                 y3="0.233527"
                                 z3="-0.546785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.017703"
                                 y3="-0.015624"
                                 z3="0.329146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.002009"
                                 y3="-0.985448"
                                 z3="-0.114487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.164907"
                                 y3="1.423861"
                                 z3="-0.503115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.338254"
                                 y3="-0.982515"
                                 z3="0.348181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.490371"
                                 y3="1.392035"
                                 z3="-0.035264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.099857"
                                 y3="0.199763"
                                 z3="0.396394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.862835"
                                 y3="-0.721504"
                                 z3="0.791497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.926759"
                                 y3="1.045054"
                                 z3="0.817083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.675059"
                                 y3="-0.755437"
                                 z3="-1.003156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.746288"
                                 y3="1.018199"
                                 z3="-0.946204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.245795"
                                 y3="-0.574093"
                                 z3="-1.732516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.237274"
                                 y3="1.181677"
                                 z3="-1.577549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.340118"
                                 y3="-0.856916"
                                 z3="1.441849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.422602"
                                 y3="0.914832"
                                 z3="1.490969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.268293"
                                 y3="0.881337"
                                 z3="-0.267927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.72831"
                                 y3="-0.067821"
                                 z3="1.173901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.187828"
                                 y3="-0.902368"
                                 z3="-0.310236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.720193"
                                 y3="2.366752"
                                 z3="-0.835214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.130837"
                                 y3="0.182233"
                                 z3="0.75682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.589505"
                                 y3="-2.099016"
                                 z3="-0.493511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.02309999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2O/c1-2-3-4-5-8-6-9(12)7-10(13)11(8)14/h6-7,14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,11,14,8,13,12,10,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s8;s1s10;s2s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.557494 0.000000 2.971231 6.028527 0.000000 5.875645 6.185610 3.385330 0.000000 7.244812 7.545786 4.510349 1.544158 0.000000 5.343583 5.343946 2.952199 1.557569 2.581156 0.000000 8.073662 8.560878 5.457462 2.576788 1.546085 3.966602 0.000000 4.123051 4.119130 2.479940 2.571078 3.942177 1.521390 5.147344 0.000000 9.471663 9.929478 6.725949 3.954924 2.573808 5.154932 1.543738 6.482754 0.000000 2.792455 4.630455 1.399729 3.292675 4.673350 2.556438 5.729732 1.426279 7.100262 0.000000 4.620946 2.794733 3.748432 3.534005 4.879732 2.555388 6.034759 1.415172 7.372561 2.445882 0.000000 1.811665 4.091777 2.406711 4.559942 6.013043 3.851746 6.986409 2.456334 8.411733 1.414080 2.809287 0.000000 4.081216 1.824411 4.204300 4.726889 6.164530 3.843645 7.227168 2.443406 8.631432 2.806051 1.405970 2.410116 0.000000 2.780506 2.789174 3.713337 5.176032 6.674089 4.380413 7.670192 2.859337 9.120352 2.463065 2.459993 1.407176 1.406881 0.000000 5.280553 6.504335 2.800664 1.109468 2.181775 2.205501 2.799238 2.797674 4.239689 3.016257 3.930119 4.232470 4.909275 5.062919 0.000000 6.168504 5.763624 4.068674 1.107459 2.182120 2.179582 2.815903 2.817107 4.254285 3.683537 3.383019 4.745655 4.511976 5.114525 1.767899 0.000000 7.252256 8.095402 4.343900 2.184932 1.110936 2.813671 2.179196 4.218849 2.794697 4.766299 5.331477 6.167464 6.600074 6.983598 2.550703 3.100257 0.000000 7.925610 7.515681 5.258577 2.180726 1.109896 2.806494 2.179975 4.239495 2.802612 5.220410 4.947800 6.534519 6.313912 7.024394 3.097348 2.533888 1.775979 0.000000 5.438573 6.122897 2.776638 2.192247 2.770649 1.112909 4.228088 2.183891 5.228140 2.799974 3.363738 4.164315 4.550303 4.900592 2.602520 3.096095 2.542868 3.066944 0.000000 6.219981 5.257431 4.004576 2.177531 2.820669 1.105332 4.253899 2.155144 5.284081 3.442582 2.642638 4.601800 4.039583 4.865317 3.102548 2.495660 3.166249 2.592387 1.762616 0.000000 7.642334 8.789106 5.103916 2.800485 2.178968 4.253421 1.108985 5.255448 2.181782 5.565701 6.268184 6.768496 7.341337 7.587014 2.564805 3.135622 2.535873 3.093782 4.442006 4.785422 0.000000 8.293685 8.268809 5.908965 2.804760 2.178786 4.254243 1.108851 5.280295 2.181726 5.967827 5.954472 7.114426 7.095513 7.635235 3.117573 2.588496 3.093425 2.531383 4.764437 4.430951 1.774347 0.000000 10.034773 9.944108 7.282122 4.279536 2.839559 5.311121 2.198535 6.706250 1.106269 7.507711 7.456682 8.827581 8.776625 9.416374 4.806198 4.478054 3.153483 2.615206 5.430358 5.207347 3.108491 2.549787 0.000000 10.132712 10.683108 7.484484 4.772713 3.536497 6.095295 2.202111 7.339981 1.105123 7.890489 8.206118 9.149921 9.411553 9.862504 4.924061 4.941731 3.812445 3.816640 6.225877 6.267631 2.529413 2.526347 1.786445 0.000000 9.501872 10.386227 6.644002 4.279376 2.843611 5.314671 2.198703 6.689978 1.106376 7.192981 7.714354 8.551843 8.980592 9.379505 4.466776 4.818715 2.610696 3.170828 5.153090 5.518814 2.546743 3.108469 1.786020 1.786408 0.000000 5.715001 2.920564 4.647617 3.690572 4.837869 2.762787 6.001715 2.176206 7.240904 3.440365 1.094122 3.903349 2.173367 3.446085 4.342297 3.388706 5.393933 4.666944 3.649497 2.405648 6.417460 5.828168 7.167092 8.089740 7.660516 0.000000 2.912306 2.934551 4.582640 6.230224 7.741917 5.472677 8.688961 3.951637 10.159474 3.451408 3.453378 2.176460 2.186812 1.092307 6.061522 6.119033 8.056597 8.102359 5.973022 5.938416 8.561902 8.616089 10.472858 10.870030 10.430236 4.351918 0.000000 3.960441 6.481142 0.989474 2.783856 3.689545 2.449727 4.695296 2.534608 5.872190 1.979043 3.935571 3.244502 4.677934 4.437083 2.273797 3.659383 3.403761 4.459511 2.071531 3.515351 4.399492 5.264416 6.417322 6.677645 5.727720 4.666385 5.389717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14Cl2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.675676"
                                 y3="2.774951"
                                 z3="-0.35443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.305085"
                                 y3="-2.746207"
                                 z3="-0.274404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.091731"
                                 y3="2.167171"
                                 z3="0.540154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.354896"
                                 y3="-0.254037"
                                 z3="-0.14999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.826661"
                                 y3="-0.350618"
                                 z3="0.307178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.348535"
                                 y3="-0.460559"
                                 z3="1.02074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.832718"
                                 y3="-0.151256"
                                 z3="-0.84975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.104515"
                                 y3="-0.304319"
                                 z3="0.597818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.302691"
                                 y3="-0.241713"
                                 z3="-0.387014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.649076"
                                 y3="0.992831"
                                 z3="0.363028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.929802"
                                 y3="-1.43662"
                                 z3="0.399054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.991242"
                                 y3="1.123113"
                                 z3="-0.062692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.259493"
                                 y3="-1.271762"
                                 z3="-0.026971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.813656"
                                 y3="-0.000684"
                                 z3="-0.264833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.182722"
                                 y3="0.725991"
                                 z3="-0.640725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.154783"
                                 y3="-1.018542"
                                 z3="-0.925846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.024062"
                                 y3="0.407046"
                                 z3="1.095313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.002526"
                                 y3="-1.340216"
                                 z3="0.777961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.60122"
                                 y3="0.238784"
                                 z3="1.848772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.499335"
                                 y3="-1.472515"
                                 z3="1.439025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.65246"
                                 y3="0.834906"
                                 z3="-1.323923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.642391"
                                 y3="-0.912192"
                                 z3="-1.633525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.516527"
                                 y3="-1.227934"
                                 z3="0.066279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="7.000807"
                                 y3="-0.100368"
                                 z3="-1.231971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.529116"
                                 y3="0.531882"
                                 z3="0.370845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.528939"
                                 y3="-2.438652"
                                 z3="0.578895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.848239"
                                 y3="0.119897"
                                 z3="-0.59382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.004008"
                                 y3="1.959636"
                                 z3="0.86224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.02309999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14Cl2O/c1-2-3-4-5-8-6-9(12)7-10(13)11(8)14/h6-7,14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,4,6,11,14,8,13,12,10,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClOCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s3s8;s8;s1s10;s2s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6598376 0.2333062 0.1798314</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= 7260 NPrTT= 35314 LenC2= 6266 LenP2D= 20110.</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= 184 RedAO= T EigKep= 4.97D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 173 173 173 173 174 MxSgAt= 28 MxSgA2= 28.</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">-1421.77171648590</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.84404391719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072327431295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.05197106540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207927148204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.04738081460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004590250794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06467414766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017293333059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06766751175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002993364084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06770661911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039107364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06772253946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015920356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788555640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163016940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788571667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788571278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788585887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788586468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788586509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788586515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06788586519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1422.06788587</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.416882556274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.408474400753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.542095037632e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   402653184 MDV=   257681789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681789 LenY=   257647492</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652716 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=148022815.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.62D-15 1.15D-09 XBig12= 3.00D+02 7.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.62D-15 1.15D-09 XBig12= 6.64D+01 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.62D-15 1.15D-09 XBig12= 4.26D-01 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.62D-15 1.15D-09 XBig12= 3.63D-04 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 8.62D-15 1.15D-09 XBig12= 4.76D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.62D-15 1.15D-09 XBig12= 5.37D-12 3.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.62D-15 1.15D-09 XBig12= 1.65D-15 3.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 395 with 87 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 142.82 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">181.254 5.754 161.732 15.210 -2.318 85.477</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.549 15.147 321.186 41.291 -4.633 138.524</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">PT1191.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T10:44:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-100.70665 -100.70611 -18.80992 -9.98908 -9.97562 -9.97321 -9.94087 -9.93300 -9.92883 -9.92706 -9.91266 -9.90430 -9.90052 -9.88874 -9.18563 -9.18494 -7.01149 -7.01111 -6.99755 -6.99734 -6.99695 -6.99622 -0.99124 -0.82641 -0.79115 -0.76854 -0.73925 -0.71046 -0.67748 -0.67283 -0.63038 -0.57572 -0.55377 -0.54917 -0.52837 -0.51031 -0.46637 -0.43705 -0.43395 -0.41625 -0.40215 -0.39632 -0.39378 -0.37799 -0.37151 -0.36508 -0.35163 -0.34280 -0.33471 -0.33152 -0.32039 -0.30769 -0.30245 -0.29876 -0.29317 -0.28902 -0.27403 -0.26770 -0.26676 -0.23162 -0.20569</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.05828 -0.04567 -0.03684 -0.00214 0.01644 0.07245 0.07842 0.08760 0.09538 0.10307 0.11933 0.12585 0.12822 0.13893 0.14781 0.15294 0.15801 0.16376 0.16886 0.17004 0.17573 0.18886 0.19762 0.21126 0.21416 0.22634 0.23250 0.24820 0.25868 0.26235 0.26780 0.28084 0.29392 0.30200 0.31306 0.31679 0.32304 0.32536 0.34278 0.34983 0.35383 0.36121 0.36818 0.37500 0.38731 0.39145 0.40131 0.40966 0.41549 0.42555 0.45951 0.46598 0.48102 0.48687 0.49049 0.50393 0.51474 0.52234 0.55940 0.56311 0.60218 0.62102 0.62917 0.64112 0.67040 0.68658 0.69215 0.69672 0.72284 0.75602 0.78380 0.79724 0.82197 0.84415 0.87551 0.89850 0.91401 0.92753 0.95449 0.96279 0.98880 1.00001 1.00644 1.03811 1.04458 1.05224 1.07142 1.07597 1.10129 1.12198 1.13313 1.13723 1.17186 1.17923 1.22567 1.23363 1.26305 1.34243 1.36953 1.46507 1.71342 5.86923 5.87939 5.89868 5.90633 5.91112 5.91747 8.78180 8.85542 22.27760 22.49120 22.51179 22.55825 22.58812 22.63151 22.64540 22.65659 22.66227 22.67175 22.76672 41.50793 217.67747 217.76633</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.017493 -0.060604 -0.389968 -0.388426 -0.329853 -0.619052 -0.357903 0.459812 -0.691827 0.206558 -0.410182 -0.275644 -0.101896 -0.243219 0.210832 0.224768 0.183652 0.195133 0.208067 0.242710 0.197837 0.200560 0.210973 0.220512 0.210060 0.263879 0.281892 0.368825</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 C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.017493 -0.060604 -0.021143 0.047174 0.048932 -0.168276 0.040494 0.459812 -0.050283 0.206558 -0.146304 -0.275644 -0.101896 0.038673</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">1.63684387e+00 -4.49783016e-01 3.58885518e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81254320e+02 5.75443626e+00 1.61731836e+02 1.52095206e+01 -2.31786606e+00 8.54768596e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.9585 -0.0011 0.0014 0.0015 2.6039 5.2230 29.7251 43.4733 57.1118</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">29.6212 43.4639 57.0393 97.8915 110.3880 135.5150 143.3452 159.4224 183.7643 225.0315 229.8852 237.9845 295.9701 309.1145 322.4134 351.9140 357.7858 392.0346 423.9141 511.1942 535.7762 554.8074 606.5776 686.2102 728.0170 743.1235 754.7223 809.6422 837.9572 860.6327 871.8921 880.5334 910.6552 954.4535 996.1156 1043.8272 1060.0564 1077.2863 1104.8421 1110.5877 1124.2678 1173.8220 1197.2789 1232.5890 1241.3162 1256.0081 1271.8036 1287.4474 1292.2523 1303.1249 1340.3565 1354.8147 1384.5420 1391.5274 1407.4473 1449.0202 1466.5580 1471.3887 1477.5327 1480.5317 1487.4964 1497.5432 1569.2825 1612.9677 2938.3710 2953.5409 2968.6849 2974.2004 2974.8066 2995.2309 3019.4444 3032.0978 3050.5805 3070.8829 3075.6429 3160.2919 3186.4110 3580.7323</array>
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</module>
