<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260214</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.30766"
                        y3="-1.91369"
                        z3="1.70417"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.62527"
                        y3="2.77337"
                        z3="-0.16435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.02048"
                        y3="0.61771"
                        z3="-0.25502"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.7895"
                        y3="-1.52323"
                        z3="0.21455"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.20058"
                        y3="0.33783"
                        z3="0.12416"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.49376"
                        y3="-0.39812"
                        z3="0.29652"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3104"
                        y3="-0.98473"
                        z3="0.14594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49462"
                        y3="1.25045"
                        z3="-0.79035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.34271"
                        y3="0.32294"
                        z3="-0.26014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.29652"
                        y3="0.29053"
                        z3="1.40139"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.25247"
                        y3="-0.41717"
                        z3="-1.03243"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.09836"
                        y3="0.0649"
                        z3="-0.34192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.91286"
                        y3="-0.86652"
                        z3="0.19117"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.10418"
                        y3="1.39402"
                        z3="-0.75612"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00532"
                        y3="-0.34469"
                        z3="0.0511"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.94777"
                        y3="-2.26388"
                        z3="0.59643"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.33994"
                        y3="2.36003"
                        z3="-1.33754"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.24842"
                        y3="-1.45333"
                        z3="0.60538"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.23108"
                        y3="1.33772"
                        z3="-0.06233"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.22395"
                        y3="-0.25813"
                        z3="1.60757"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.58003"
                        y3="1.31651"
                        z3="1.14073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.73087"
                        y3="0.33675"
                        z3="2.3417"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.19442"
                        y3="-0.97106"
                        z3="-0.93732"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.50342"
                        y3="0.5883"
                        z3="-1.38817"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.66812"
                        y3="-0.90659"
                        z3="-1.82253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.1863"
                        y3="-0.02705"
                        z3="-0.35396"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.2873"
                        y3="-1.68147"
                        z3="0.56638"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6067"
                        y3="2.30152"
                        z3="-1.08836"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.35417"
                        y3="-2.83312"
                        z3="-0.26552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.24185"
                        y3="-2.92577"
                        z3="1.13862"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.83465"
                        y3="2.05786"
                        z3="-2.28416"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.76227"
                        y3="3.28479"
                        z3="-1.53471"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C12H15Cl2NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.0398999999998</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/C12H15Cl2NO2/c1-8(2)15-12(16)17-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,16,17,6,7,8,9,15,1,2,5,4,3/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3;s6;s6;s7s8;s7s9;s8s9;s3s4s5;s1s7;s2s8;s6;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;/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-21336.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=000260214.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">000260214</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 17 9 15 15 6 15 19 10 11 18 12 13 16 12 14 17 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7886 1.7887 1.3947 1.4106 1.2092 1.4979 1.3783 1.0176 1.5295 1.5304 1.1265 1.4002 1.4033 1.4985 1.404 1.3983 1.4984 1.3941 1.4047 1.0971 1.0959 1.0983 1.0969 1.0957 1.0979 1.0919 1.0937 1.0869 1.11 1.1092 1.11 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 6 6 15 5 5 5 10 10 11 12 12 13 12 12 14 3 3 13 6 6 6 20 20 21 6 6 6 23 23 24 7 7 8 7 7 9 8 8 9 3 3 4 1 1 1 7 7 29 2 2 2 8 8 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">15 15 19 19 10 11 18 11 18 18 13 16 16 14 17 17 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 8 26 26 9 27 27 9 28 28 4 5 5 7 29 30 29 30 30 8 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">122.6149 120.7622 118.5541 120.1882 108.3627 109.5241 107.6827 111.8817 109.7543 109.5357 120.5661 120.3504 119.0671 120.4317 119.9574 119.5976 125.3708 111.715 122.9008 110.7484 112.6735 111.5366 107.109 107.1892 107.3062 110.8999 112.5857 111.5073 107.1496 107.1204 107.2983 120.1515 120.0941 119.7401 117.9528 121.1919 120.8552 117.9968 122.2339 119.7664 124.7268 106.2063 129.0658 110.0266 107.6361 107.3352 111.103 112.6829 107.8518 109.6941 107.5774 107.367 111.1785 112.8859 107.9264</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">15 15 9 9 15 15 15 19 19 19 6 6 19 19 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 18 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 17 17 12 12 17 17 12 12 12 14 14 14 3 3 14 14 3 3 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 9 15 15 6 6 6 6 6 6 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">13 14 4 5 10 11 18 10 11 18 3 4 3 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 26 8 26 9 27 9 27 1 29 30 1 29 30 7 26 7 26 9 28 9 28 2 31 32 2 31 32 7 27 7 27 8 28 8 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">8.7626 -172.5432 7.0959 -172.5422 -132.9077 104.7929 -14.2482 55.1524 -67.1471 173.8119 -173.7093 6.6739 -1.9006 178.4825 176.1648 -63.8877 56.8736 -62.9856 56.9619 177.7232 58.8257 178.7732 -60.4656 -178.7261 61.228 -59.44 61.1008 -58.9451 -179.6131 -60.8359 179.1182 58.4502 -0.0836 -178.7028 -178.5974 2.7834 0.1255 -179.7459 178.6582 -1.2132 -49.0031 70.0959 -168.7433 132.461 -108.44 12.7208 0.0856 178.7097 178.7534 -2.6225 -0.1288 -179.503 -178.8014 1.8244 52.9339 -65.9259 172.6181 -128.3871 112.7531 -8.7029 178.3784 -1.7497 -0.1767 179.6952 -178.553 0.8371 0.1788 179.569</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">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 48605 LenC2= 8230 LenP2D= 25757.</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= 216 RedAO= T EigKep= 6.12D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 21 out of a maximum of 165</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="90">0.00071 0.00142 0.00182 0.00334 0.00370 0.00473 0.00916 0.01108 0.01541 0.01599 0.02010 0.02051 0.02064 0.02083 0.02105 0.02136 0.02188 0.02264 0.03911 0.04761 0.04991 0.05475 0.05566 0.05646 0.05673 0.05975 0.06833 0.07259 0.07271 0.08068 0.14079 0.15259 0.15841 0.15880 0.15981 0.15994 0.15999 0.16002 0.16011 0.16024 0.16035 0.16061 0.16101 0.16173 0.17076 0.17716 0.18849 0.21772 0.22331 0.22980 0.23294 0.23567 0.23932 0.24630 0.24773 0.24976 0.25130 0.25484 0.25739 0.29215 0.29603 0.31169 0.32216 0.32530 0.32594 0.32598 0.32710 0.32860 0.33815 0.33884 0.33966 0.34026 0.34149 0.34182 0.34249 0.34457 0.34628 0.35233 0.39329 0.41503 0.41977 0.44686 0.45030 0.45498 0.45732 0.45936 0.46314 0.49130 0.64176 0.88555</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.27307896D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00130032 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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="155">3.62987 3.63003 2.67950 2.71426 2.36994 2.80217 2.58445 1.93028 2.91217 2.92286 2.08973 2.67425 2.67980 2.83539 2.67698 2.67357 2.83377 2.66865 2.66536 2.08536 2.09268 2.08685 2.08850 2.08960 2.08529 2.07196 2.06255 2.06876 2.07705 2.07641 2.07685 2.07696 2.14642 2.12995 2.09211 2.05948 1.90215 1.93937 1.85535 1.96100 1.91198 1.89088 2.09636 2.10206 2.08476 2.08141 2.10468 2.09706 2.17815 1.99043 2.11368 1.92011 1.93871 1.94266 1.87568 1.88976 1.89495 1.92449 1.93567 1.92737 1.88938 1.88810 1.89765 2.10437 2.08921 2.08953 2.07639 2.10415 2.10254 2.09414 2.11194 2.07706 2.19284 1.87318 2.21717 1.94286 1.80979 1.81207 1.97528 1.97394 1.93612 1.94480 1.81256 1.80890 1.97253 1.97686 1.93441 0.37625 -2.81146 0.09327 -3.05114 -2.68252 1.43053 -0.62322 0.52196 -1.64818 2.58126 -3.10275 0.03598 -0.02291 3.11582 3.11023 -1.09832 1.01551 -1.01562 1.05901 -3.11034 1.08696 -3.12159 -1.00776 -3.07892 1.11166 -0.99322 1.06785 -1.02476 -3.12963 -1.04687 -3.13948 1.03883 0.00409 -3.12483 -3.13211 0.02215 -0.00558 -3.13107 3.13068 0.00519 -1.57236 0.45791 2.67854 1.57458 -2.67833 -0.45770 0.00156 3.13048 3.13393 -0.02034 -0.00564 -3.13583 -3.13805 0.01494 1.62538 -0.40792 -2.62633 -1.52552 2.72437 0.50595 3.09389 -0.06379 0.00149 3.12700 -3.09321 0.03721 0.00415 3.13457</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">0.00013 0.00005 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00026 0.00022 0.00048 0.00043 0.00019 0.00018 0.00018 0.00019 0.00018 0.00018 0.00017 0.00012 0.00017 0.00011 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00016 -0.00019 -0.00011 -0.00017 -0.00020 -0.00012 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00044 -0.00042 -0.00044 -0.00045 -0.00044 -0.00045 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">-0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00042 0.00041 0.00002 0.00003 0.00058 0.00057 0.00058 0.00061 0.00059 0.00061 -0.00001 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 -0.00010 -0.00008 -0.00008 -0.00013 -0.00011 -0.00011 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00023 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00012 0.00006 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00006 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00007 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00068 0.00064 0.00050 0.00046 0.00077 0.00075 0.00076 0.00080 0.00077 0.00079 0.00015 0.00011 0.00013 0.00009 -0.00016 -0.00014 -0.00014 -0.00015 -0.00013 -0.00014 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00012 -0.00011 -0.00010 -0.00017 -0.00015 -0.00014 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00039 -0.00041 -0.00033 -0.00040 -0.00042 -0.00034 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00043 -0.00041 -0.00044 -0.00044 -0.00042 -0.00045 -0.00006 -0.00005 -0.00001 0.00000 0.00005 0.00006 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">3.62999 3.63009 2.67948 2.71430 2.36991 2.80216 2.58445 1.93028 2.91218 2.92284 2.08972 2.67425 2.67981 2.83536 2.67700 2.67356 2.83377 2.66863 2.66536 2.08536 2.09268 2.08685 2.08851 2.08960 2.08530 2.07196 2.06255 2.06876 2.07705 2.07641 2.07685 2.07696 2.14633 2.12997 2.09209 2.05948 1.90217 1.93935 1.85528 1.96102 1.91199 1.89091 2.09633 2.10205 2.08478 2.08141 2.10467 2.09707 2.17808 1.99049 2.11368 1.92012 1.93873 1.94265 1.87568 1.88975 1.89495 1.92450 1.93569 1.92741 1.88935 1.88809 1.89762 2.10438 2.08922 2.08951 2.07641 2.10409 2.10257 2.09414 2.11195 2.07704 2.19280 1.87315 2.21722 1.94285 1.80977 1.81200 1.97530 1.97399 1.93614 1.94481 1.81254 1.80889 1.97253 1.97687 1.93442 0.37693 -2.81083 0.09377 -3.05068 -2.68175 1.43128 -0.62246 0.52275 -1.64741 2.58204 -3.10259 0.03610 -0.02278 3.11591 3.11008 -1.09845 1.01537 -1.01578 1.05888 -3.11048 1.08686 -3.12167 -1.00784 -3.07901 1.11158 -0.99329 1.06773 -1.02487 -3.12973 -1.04704 -3.13963 1.03868 0.00409 -3.12485 -3.13212 0.02213 -0.00557 -3.13107 3.13069 0.00519 -1.57275 0.45749 2.67821 1.57419 -2.67875 -0.45803 0.00155 3.13049 3.13391 -0.02034 -0.00564 -3.13584 -3.13803 0.01495 1.62494 -0.40833 -2.62677 -1.52597 2.72395 0.50550 3.09383 -0.06384 0.00148 3.12699 -3.09316 0.03727 0.00416 3.13458</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">0.000019 0.000004 0.005228 0.001300</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">-8.802739e-09</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 17 9 15 15 6 15 19 10 11 18 12 13 16 12 14 17 13 14 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9208 1.9209 1.4179 1.4363 1.2541 1.4828 1.3676 1.0215 1.5411 1.5467 1.1058 1.4152 1.4181 1.5004 1.4166 1.4148 1.4996 1.4122 1.4104 1.1035 1.1074 1.1043 1.1052 1.1058 1.1035 1.0964 1.0915 1.0947 1.0991 1.0988 1.099 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 6 6 15 5 5 5 10 10 11 12 12 13 12 12 14 3 3 13 6 6 6 20 20 21 6 6 6 23 23 24 7 7 8 7 7 9 8 8 9 3 3 4 1 1 1 7 7 29 2 2 2 8 8 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">15 15 19 19 10 11 18 11 18 18 13 16 16 14 17 17 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 8 26 26 9 27 27 9 28 28 4 5 5 7 29 30 29 30 30 8 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">122.9806 122.037 119.8692 117.9995 108.985 111.1177 106.3036 112.3572 109.5486 108.3395 120.1125 120.4389 119.4479 119.2562 120.5891 120.1526 124.7988 114.043 121.1048 110.0142 111.0801 111.3064 107.4683 108.275 108.5729 110.265 110.9059 110.4302 108.2536 108.1802 108.7273 120.5717 119.7029 119.7214 118.9682 120.5587 120.4665 119.9853 121.005 119.0066 125.6402 107.3253 127.0343 111.3175 103.6935 103.8238 113.1752 113.0985 110.9313 111.4287 103.8523 103.6426 113.0175 113.2659 110.8337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">15 15 9 9 15 15 15 19 19 19 6 6 19 19 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 18 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 17 17 12 12 17 17 12 12 12 14 14 14 3 3 14 14 3 3 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 9 15 15 6 6 6 6 6 6 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">13 14 4 5 10 11 18 10 11 18 3 4 3 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 26 8 26 9 27 9 27 1 29 30 1 29 30 7 26 7 26 9 28 9 28 2 31 32 2 31 32 7 27 7 27 8 28 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">21.5576 -161.0849 5.3438 -174.8173 -153.6972 81.9634 -35.7079 29.9058 -94.4337 147.8951 -177.7742 2.0617 -1.3127 178.5232 178.2031 -62.929 58.1846 -58.1909 60.6771 -178.2094 62.2782 -178.8539 -57.7403 -176.4089 63.6932 -56.9071 61.1835 -58.7144 -179.3147 -59.9813 -179.8791 59.5206 0.2345 -179.0396 -179.4567 1.2693 -0.3198 -179.3971 179.3745 0.2971 -90.0898 26.2361 153.4692 90.217 -153.4571 -26.2241 0.0891 179.363 179.5607 -1.1654 -0.3231 -179.6699 -179.797 0.8561 93.1271 -23.3719 -150.4779 -87.406 156.0949 28.989 177.2668 -3.6549 0.0854 179.1637 -177.2279 2.132 0.2379</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="-4.307662"
                                 y3="-1.913694"
                                 z3="1.704174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.625269"
                                 y3="2.773368"
                                 z3="-0.164347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.020484"
                                 y3="0.617706"
                                 z3="-0.25502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.789496"
                                 y3="-1.523225"
                                 z3="0.214552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.200578"
                                 y3="0.337831"
                                 z3="0.124158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.493762"
                                 y3="-0.398116"
                                 z3="0.296519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.310402"
                                 y3="-0.984726"
                                 z3="0.14594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.494619"
                                 y3="1.250453"
                                 z3="-0.790348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.34271"
                                 y3="0.322937"
                                 z3="-0.260137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.296517"
                                 y3="0.290527"
                                 z3="1.401392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.252471"
                                 y3="-0.417165"
                                 z3="-1.032426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.098364"
                                 y3="0.064903"
                                 z3="-0.341916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.912864"
                                 y3="-0.866516"
                                 z3="0.191171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.104176"
                                 y3="1.394022"
                                 z3="-0.756124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.005317"
                                 y3="-0.344688"
                                 z3="0.051102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.947774"
                                 y3="-2.263882"
                                 z3="0.596426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.339936"
                                 y3="2.360034"
                                 z3="-1.337537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.248417"
                                 y3="-1.453332"
                                 z3="0.605383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.23108"
                                 y3="1.337724"
                                 z3="-0.062327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.223948"
                                 y3="-0.258125"
                                 z3="1.607565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.580031"
                                 y3="1.316505"
                                 z3="1.140727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.730865"
                                 y3="0.336753"
                                 z3="2.341696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.194425"
                                 y3="-0.971057"
                                 z3="-0.93732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.503418"
                                 y3="0.588304"
                                 z3="-1.388165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.668115"
                                 y3="-0.90659"
                                 z3="-1.822531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1863"
                                 y3="-0.027053"
                                 z3="-0.353961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.287303"
                                 y3="-1.681473"
                                 z3="0.566382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.606703"
                                 y3="2.301517"
                                 z3="-1.088364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.354171"
                                 y3="-2.833121"
                                 z3="-0.26552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.241852"
                                 y3="-2.925774"
                                 z3="1.138623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.834651"
                                 y3="2.057859"
                                 z3="-2.284157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.762268"
                                 y3="3.284793"
                                 z3="-1.534711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-8(2)15-12(16)17-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,16,17,6,7,8,9,15,1,2,5,4,3/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3;s6;s6;s7s8;s7s9;s8s9;s3s4s5;s1s7;s2s8;s6;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.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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                            delimiter="|"
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                            delimiter="|"
                            dictRef="x:label"
                            size="216">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74382 1.22406 0.97376 1.01200 1.08227 0.92172 1.79133 1.80219 1.79508 0.22826 0.22748 0.22811 0.77833 0.91501 0.82437 0.71262 0.95445 0.79459 0.74382 1.22406 0.97377 1.01202 1.08237 0.92177 1.79269 1.80208 1.79381 0.22817 0.22769 0.22801 0.79525 0.91129 0.81058 0.74208 0.96015 0.75757 1.13225 0.85943 0.94124 0.88196 1.00234 1.19956 1.26744 0.18721 0.38239 0.47090 1.13242 0.85927 0.97003 0.83078 1.27841 1.06389 1.08392 0.41272 0.21639 0.39140 1.15914 0.83119 0.82210 0.71192 0.94717 0.97828 1.19028 0.10362 0.15733 0.47938 1.17440 0.81420 0.73439 0.54434 0.77886 0.90414 0.89062 0.02023 0.15227 0.03415 1.17436 0.81393 0.75824 0.34232 0.92447 0.88497 0.79238 -0.20128 -0.17350 0.13428 1.17436 0.81400 0.75899 0.32794 0.91878 0.88947 0.79598 -0.19193 -0.20005 0.15979 1.17441 0.81395 0.77807 0.27278 0.74736 0.95721 0.84936 -0.06604 -0.07819 0.14415 1.17422 0.81431 0.72706 0.67997 0.91498 0.91050 0.89868 0.20065 0.19384 0.17490 1.17423 0.81432 0.72834 0.67096 0.91491 0.92581 0.88193 0.19961 0.21423 0.14818 1.17431 0.81394 0.74612 0.57373 0.95316 0.89118 0.79791 0.24564 0.03635 0.19281 1.17428 0.81396 0.74577 0.58505 0.93118 0.91416 0.81018 0.09821 0.23778 0.24832 1.17430 0.81398 0.74732 0.57866 0.92534 0.91288 0.81019 0.18293 0.25176 0.24817 1.17445 0.81430 0.80005 0.12087 0.84621 0.85531 0.80059 0.09093 0.09420 0.14950 1.17430 0.81408 0.72094 0.88048 0.84086 0.93198 0.88344 0.17990 0.17156 0.19793 1.17430 0.81408 0.72075 0.88077 0.84922 0.93757 0.86952 0.17687 0.21801 0.16009 0.50364 0.25332 0.49107 0.19066 0.51228 0.26503 0.51384 0.28027 0.51154 0.24724 0.51244 0.26685 0.51356 0.28033 0.51222 0.24772 0.51226 0.21584 0.50381 0.18766 0.51522 0.21488 0.50559 0.22262 0.50828 0.21774 0.50580 0.22242 0.50947 0.22295</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3947 1.0265 -2.3903</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9891</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4625 -112.9931 -114.8099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7731 10.2398 -2.7110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6260 0.0954 -1.7214 7.7731 10.2398 -2.7110</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">377.6662 -30.6257 -31.9862 79.6842 -21.8839 -41.2692 66.7479 0.0918 -23.0391 -1.8100</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8451.4643 -1757.9352 -659.7442 356.3914 198.9226 383.7478 247.2944 80.0763 271.1614 -1813.8873 -1525.1646 -396.1040 118.4890 54.8728 51.7375</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="-3.519958"
                                 y3="-2.404925"
                                 z3="2.181052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.983248"
                                 y3="3.537808"
                                 z3="0.008933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.004162"
                                 y3="0.698406"
                                 z3="-0.042193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.88423"
                                 y3="-1.528771"
                                 z3="-0.057805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.208622"
                                 y3="0.370513"
                                 z3="0.326921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.503338"
                                 y3="-0.341032"
                                 z3="0.454351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.338753"
                                 y3="-1.051606"
                                 z3="-0.012046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.551881"
                                 y3="1.247949"
                                 z3="-0.857784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.365227"
                                 y3="0.367502"
                                 z3="-0.202843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.443247"
                                 y3="0.485457"
                                 z3="1.353421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.120195"
                                 y3="-0.62866"
                                 z3="-0.93456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.136942"
                                 y3="0.0056"
                                 z3="-0.509912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.941053"
                                 y3="-0.87331"
                                 z3="0.148001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.156298"
                                 y3="1.422176"
                                 z3="-0.704069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.039888"
                                 y3="-0.290671"
                                 z3="0.067475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.95973"
                                 y3="-2.370263"
                                 z3="0.344047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.39584"
                                 y3="2.365205"
                                 z3="-1.394607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.279585"
                                 y3="-1.307671"
                                 z3="0.942637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.181328"
                                 y3="1.390286"
                                 z3="0.378852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.40187"
                                 y3="-0.044831"
                                 z3="1.486103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.667888"
                                 y3="1.469117"
                                 z3="0.897036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.999534"
                                 y3="0.65347"
                                 z3="2.350619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.050877"
                                 y3="-1.214763"
                                 z3="-0.826129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.363181"
                                 y3="0.312884"
                                 z3="-1.461031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.417302"
                                 y3="-1.210393"
                                 z3="-1.555219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.21922"
                                 y3="-0.13429"
                                 z3="-0.616092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.317088"
                                 y3="-1.686936"
                                 z3="0.522104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.675108"
                                 y3="2.37188"
                                 z3="-0.958972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.88376"
                                 y3="-2.577929"
                                 z3="-0.213741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.25759"
                                 y3="-3.211998"
                                 z3="0.267772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.331029"
                                 y3="2.015034"
                                 z3="-1.85357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.850622"
                                 y3="3.031461"
                                 z3="-2.07785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-8(2)15-12(16)17-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,16,17,6,7,8,9,15,1,2,5,4,3/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3;s6;s6;s7s8;s7s9;s8s9;s3s4s5;s1s7;s2s8;s6;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.344195 0.000000 5.919556 5.739258 0.000000 5.914844 7.752547 2.394803 0.000000 7.510969 7.864850 2.259071 2.347192 0.000000 8.462531 9.341624 3.683913 2.921088 1.482843 0.000000 2.834854 4.875194 3.773398 4.250102 5.736784 6.894683 0.000000 4.849247 2.836100 3.689530 5.294264 5.946160 7.350012 2.459401 0.000000 4.829248 4.815160 1.417932 2.945665 3.612901 4.963551 2.438253 2.446548 0.000000 9.454012 9.999166 4.658171 4.326116 2.461801 1.541052 8.049012 8.330240 6.014502 0.000000 9.354914 10.055959 4.415784 3.471364 2.498758 1.546712 7.527670 7.898627 5.622953 2.565245 0.000000 3.632990 3.669050 4.224629 5.269807 6.410900 7.708686 1.415154 1.416596 2.812058 8.793289 8.292341 0.000000 3.623520 5.360247 2.508052 2.907612 4.335771 5.478919 1.418087 2.847124 1.412190 6.637663 6.162022 2.455048 0.000000 5.343923 3.602210 2.372659 4.286089 4.606676 6.040059 2.827842 1.414792 1.410446 6.976009 6.607073 2.442813 2.457968 0.000000 6.312620 7.137145 1.436324 1.254120 1.367632 2.494152 4.444979 4.930294 2.508154 3.720066 3.256778 5.217348 3.038414 3.707388 0.000000 1.920844 6.005430 5.027758 4.932904 6.749868 7.734812 1.500423 3.834345 3.811285 8.932189 8.363803 2.530884 2.520785 4.328222 5.421934 0.000000 5.962792 1.920930 4.895638 6.695464 7.110652 8.552156 3.834515 1.499569 3.820437 9.445347 9.038679 2.533269 4.346677 2.526202 6.224026 5.063375 0.000000 7.973112 9.624182 3.965177 2.605282 2.083836 1.105839 6.691740 7.512765 5.068787 2.176732 2.166000 7.670688 5.298601 6.301787 2.610832 7.341327 8.824108 0.000000 7.909412 7.488647 2.322935 3.223977 1.021459 2.179649 6.048713 5.866789 3.736644 2.623887 3.091989 6.528997 4.708628 4.470876 2.055591 7.201078 6.881480 2.966984 0.000000 10.222313 11.084584 5.658916 4.999480 3.422433 2.180979 8.925051 9.345306 6.986855 1.103525 2.800564 9.745540 7.509688 8.004677 4.593455 9.713469 10.492944 2.528679 3.695599 0.000000 10.053527 9.910229 4.819386 4.920886 2.753171 2.197449 8.443149 8.407908 6.230711 1.107401 2.838200 9.035841 7.051674 7.009654 4.116723 9.459515 9.391792 3.104838 2.541202 1.782629 0.000000 9.053413 9.720765 4.657313 4.501977 2.717128 2.197971 7.895564 8.226246 5.948328 1.104316 3.528572 8.648967 6.517143 6.914933 3.855341 8.747524 9.350886 2.519288 2.781481 1.789290 1.795794 0.000000 10.102500 11.134088 5.453815 4.248513 3.452685 2.190414 8.430613 8.948374 6.637652 2.830265 1.105189 9.273904 7.067715 7.675396 4.211948 9.159450 10.118290 2.504924 4.058641 2.615024 3.212350 3.832407 0.000000 9.978047 9.995832 4.600301 4.178976 2.800396 2.199006 7.954947 7.992901 5.865209 2.820874 1.105766 8.558688 6.613577 6.656360 3.707410 8.929078 8.996493 3.094835 3.050647 3.145223 2.643899 3.844075 1.791572 0.000000 8.853628 9.775542 4.193123 2.959741 2.739091 2.191247 6.931874 7.422895 5.214523 3.519753 1.103489 7.722558 5.632632 6.222531 3.021775 7.705395 8.593945 2.503540 3.468687 3.814011 3.841522 4.366755 1.788898 1.795531 0.000000 3.669982 3.732377 5.320382 6.285568 7.504461 8.790427 2.177727 2.179224 3.908431 9.880604 9.357910 1.096434 3.446211 3.436832 6.298265 2.740029 2.744361 8.719870 7.621178 10.827501 10.129924 9.716345 10.328912 9.629968 8.753826 0.000000 3.677770 6.403282 2.784599 2.281910 4.086787 5.005253 2.185427 3.938521 2.179124 6.212234 5.727641 3.446928 1.091454 3.445918 2.776973 2.735360 5.438046 4.631424 4.661409 6.983567 6.776517 6.089946 6.526228 6.340155 5.191995 4.351187 0.000000 6.385201 3.638684 2.541840 4.751567 4.554377 6.014455 3.922326 2.189917 2.164553 6.807351 6.526053 3.444063 3.439095 1.094741 3.938777 5.422663 2.755396 6.457878 4.198261 7.867814 6.670333 6.790279 7.623681 6.399411 6.254664 4.354214 4.335407 0.000000 2.428438 6.120598 5.886899 5.864704 7.699838 8.705944 2.181144 4.101955 4.588655 9.941498 9.240694 2.705563 3.419957 4.866241 6.356118 1.099128 5.105594 8.342119 8.124861 10.728477 10.432946 9.794426 10.046404 9.768237 8.519234 2.499158 3.749197 5.945706 0.000000 2.430140 6.971712 5.101604 4.482625 6.535852 7.347612 2.179949 4.609188 4.076191 8.611197 7.908916 3.425053 2.686462 4.861366 5.200249 1.098788 5.929950 6.842263 7.125671 9.300620 9.226159 8.482096 8.614882 8.572614 7.203048 3.755195 2.481138 5.932018 1.810614 0.000000 6.039209 2.430784 5.786092 7.376501 8.019060 9.429930 4.094466 2.178388 4.600745 10.400042 9.856943 2.696124 4.882699 3.428083 7.042390 5.093212 1.099020 9.643744 7.861903 11.427667 10.384710 10.324169 10.921135 9.850335 9.328756 2.482628 5.954841 3.780662 4.897386 6.010083 0.000000 6.938339 2.427734 4.944331 6.877145 7.041165 8.477409 4.604453 2.181449 4.097502 9.329739 8.845197 3.419977 4.883452 2.710684 6.289361 5.920820 1.099081 8.876444 6.716640 10.381422 9.157285 9.321541 9.941524 8.673966 8.431440 3.745901 5.953303 2.533732 6.000627 6.695850 1.809705 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4321459 0.1626691 0.1282947</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= 200 200 201 201 201 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 48605 LenC2= 8196 LenP2D= 25539.</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= 216 RedAO= T EigKep= 6.93D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32.</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">-1590.22019197863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.20117561299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019016365640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.44738664695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246211033957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.28891740888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.158469238069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.54248129061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253563881732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57007499292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027593702311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57111292637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001037933443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57127137793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158451563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57128210520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010727269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136373080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081625599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136353173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000199070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136413683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000605103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136424123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136429374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136429606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136429612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.57136429618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-1590.57136430</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.585568732053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.489418485317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.943862458234e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   402653184 MDV=   127857245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857245 LenY=   127810148</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=  23436 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">2.12242035e+00 4.03852975e-01 -9.40398855e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032378817 0.001226039 0.025637209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032126728 0.014471183 0.022783251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007080453 0.009944638 -0.000602136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421778 -0.065740497 0.009302750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007511352 -0.022109412 0.002447434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010680825 0.001152628 0.002527466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427311 -0.003185809 -0.002166814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137342 0.005061156 -0.006568922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004400288 0.010247597 -0.005878097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002948139 -0.003323168 0.008348811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403985 -0.006568103 -0.005853640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003933143 -0.001678586 -0.002431925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001178707 -0.010338756 0.005918248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004375541 -0.005086595 0.002334824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019230466 0.064033618 -0.006922223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023124065 -0.017381737 -0.018448886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019512430 -0.000543191 -0.028014136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612201 0.013767686 -0.003926196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037236 0.002196476 -0.000508813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004840849 -0.002851901 -0.000071635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000886445 0.006357763 -0.004337534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326658 -0.000762238 0.002672371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126726 -0.002929248 0.001611579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635806 0.007607574 0.000261893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003584752 -0.002275472 -0.002121403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001609891 0.000020301 0.000611975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002342881 0.002236264 -0.001082851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002513139 0.003409882 -0.000991030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053277 0.001960752 0.003887461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001518207 0.004640758 -0.003601205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000350338 0.001540407 0.004168649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305907 -0.005100009 0.001013526</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065740497</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013222265</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59236954396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59238294825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013404293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59238296275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59238298894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59238299554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59238299728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59238299741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59238299737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1590.59238300</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.584721926328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.439583442557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919400249395e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   402653184 MDV=   127857245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857245 LenY=   127810148</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-100.681365 -100.678710 -18.821594 -18.760207 -14.041763 -10.060536 -9.986316 -9.963636 -9.960364 -9.959051 -9.938362 -9.936853 -9.924692 -9.922245 -9.921052 -9.906231 -9.895760 -9.159828 -9.157173 -6.985742 -6.983086 -6.971936 -6.971853 -6.969287 -6.969195 -1.022893 -0.950082 -0.869604 -0.808396 -0.770733 -0.753727 -0.728585 -0.704546 -0.695975 -0.635967 -0.626679 -0.623077 -0.608270 -0.551554 -0.546312 -0.536188 -0.500389 -0.465967 -0.459574 -0.446141 -0.422070 -0.417153 -0.409634 -0.404783 -0.394294 -0.392925 -0.382916 -0.376779 -0.371125 -0.369286 -0.357216 -0.354671 -0.349913 -0.337196 -0.333875 -0.323328 -0.319434 -0.314195 -0.291871 -0.253744 -0.249481 -0.247957 -0.245860 -0.243583 -0.236555 -0.233102 -0.219180 -0.082493 -0.068802 -0.030200 -0.006090 0.005942 0.046085 0.057771 0.075666 0.080049 0.088792 0.095244 0.102177 0.106433 0.117520 0.126689 0.135937 0.137290 0.143155 0.145902 0.148097 0.156176 0.160332 0.168396 0.171015 0.181098 0.182833 0.191543 0.200991 0.223806 0.229892 0.236869 0.245461 0.248717 0.251519 0.260630 0.263149 0.266269 0.275118 0.288151 0.297403 0.301815 0.308720 0.310822 0.319812 0.325082 0.339731 0.346669 0.352870 0.356336 0.363701 0.373156 0.380853 0.383823 0.396474 0.406916 0.415872 0.421119 0.433356 0.441750 0.450536 0.461017 0.466466 0.479994 0.482255 0.513617 0.567269 0.575907 0.583362 0.597311 0.610634 0.615917 0.623887 0.628826 0.649939 0.675707 0.689887 0.697266 0.709422 0.715824 0.727594 0.738879 0.752389 0.760461 0.790865 0.815411 0.830934 0.848348 0.850479 0.873277 0.880107 0.900533 0.936938 0.942506 0.955386 0.968291 1.000442 1.002324 1.020533 1.029182 1.050675 1.064962 1.073667 1.085991 1.088538 1.100695 1.109375 1.112036 1.121910 1.181410 1.195788 1.206418 1.234093 1.265560 1.292996 1.346493 1.420891 1.439220 1.667046 1.711871 5.908467 5.909362 5.913142 5.916276 5.927924 5.932896 8.639737 8.674029 22.274205 22.361302 22.494829 22.509769 22.516786 22.591437 22.609205 22.613828 22.619717 22.669724 22.679601 22.774509 31.476957 41.513728 41.525960 217.509562 217.546978</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">137.017167 137.017168 29.115465 29.117386 22.045206 15.959473 15.956842 15.957276 15.957174 15.960888 15.955425 15.955206 15.953326 15.953861 15.953224 15.956547 15.956712 21.398560 21.398560 20.479875 20.479880 20.497739 20.497830 20.497724 20.497839 2.443922 2.742218 2.024410 1.580343 2.091652 2.290902 1.678301 2.256977 1.922079 1.351924 1.843929 1.951221 1.772660 1.473081 1.624251 1.608178 1.629660 1.179559 1.261511 1.328160 1.375688 1.507113 1.162741 1.801569 1.342504 1.269366 1.396686 1.467609 1.521252 1.753152 1.111186 1.591151 1.313429 1.525538 1.575376 1.524100 1.686799 1.200082 1.848803 2.004653 2.303614 2.300162 2.302195 2.326151 1.968891 1.858924 1.730935 1.839201 1.901146 2.251801 2.264350 2.021472 2.427946 1.445147 1.510601 1.164979 1.399325 1.146773 1.101441 1.107488 1.434509 1.851270 1.274974 1.132766 1.446175 1.396999 1.427623 1.277444 1.271696 1.115012 1.221480 1.411178 1.313878 1.861879 1.256258 1.156456 1.304899 1.529047 1.071164 1.340898 1.375325 1.355244 1.395043 1.508077 1.476572 1.793640 1.579596 1.515036 1.503252 2.031392 1.292931 1.475717 1.825293 2.146954 1.629693 1.750505 1.948116 2.140840 1.916087 2.024252 1.788775 2.455388 2.274552 2.632804 1.844267 1.937208 2.299197 2.037409 1.798009 1.725665 2.364758 2.748925 2.954345 2.521724 2.553506 2.330276 2.756192 3.318465 2.827312 2.313874 2.344645 2.378147 2.600305 2.546003 2.882102 3.087819 3.043403 2.808200 2.902639 2.572444 2.661059 2.822371 2.771723 2.949138 2.958378 2.805241 2.840582 2.846186 2.782099 3.032628 2.969062 3.128809 3.080724 3.050161 3.278815 2.831214 2.701824 2.975406 2.916380 2.681406 2.730306 2.852757 2.657341 2.702704 2.777919 2.602678 2.845924 2.794720 2.612471 2.683719 2.814320 3.002968 3.374664 3.398714 5.025445 5.406418 16.520063 16.521121 16.520680 16.518387 16.567424 16.572442 34.746451 34.759162 57.409160 57.394846 57.414822 57.411722 57.409694 57.391894 57.393723 57.394066 57.376815 57.397069 57.393889 57.384028 80.073848 105.847081 105.843894 561.675708 561.716500</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.584721926328D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4741.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T00:38:14.000+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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.009439 -0.007190 -0.324712 -0.239239 -0.380417 -0.047597 0.549814 0.552672 0.406939 -0.689106 -0.672521 -0.425147 -0.558890 -0.645548 0.253596 -0.795481 -0.801169 0.243034 0.318263 0.222693 0.205890 0.241222 0.220706 0.206112 0.240060 0.271900 0.308525 0.269896 0.271799 0.273979 0.271783 0.267575</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-10.06054 -9.98632 -9.96364 -9.96036 -9.95905 -9.93836 -9.93685 -9.92469 -9.92225 -9.92105 -9.90623 -9.89576 -9.15983 -9.15717 -6.98574 -6.98309 -6.97194 -6.97185 -6.96929 -6.96919 -1.02289 -0.95008 -0.86960 -0.80840 -0.77073 -0.75373 -0.72858 -0.70455 -0.69597 -0.63597 -0.62668 -0.62308 -0.60827 -0.55155 -0.54631 -0.53619 -0.50039 -0.46597 -0.45957 -0.44614 -0.42207 -0.41715 -0.40963 -0.40478 -0.39429 -0.39292 -0.38292 -0.37678 -0.37113 -0.36929 -0.35722 -0.35467 -0.34991 -0.33720 -0.33388 -0.32333 -0.31943 -0.31420 -0.29187 -0.25374 -0.24948 -0.24796 -0.24586 -0.24358 -0.23655 -0.23310 -0.21918</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   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">7   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">8   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">9   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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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>
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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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74384 1.22403 0.97409 1.01245 1.08087 0.93285 1.80105 1.80279 1.78326 0.22811 0.22806 0.22951 0.89459 0.91564 0.66777 0.95515 1.00411 0.60284 0.74384 1.22403 0.97410 1.01244 1.08094 0.93264 1.80084 1.79480 1.79145 0.22817 0.22869 0.22882 0.89140 0.81377 0.77281 0.95536 0.84278 0.76264 1.13230 0.85940 0.94246 0.89457 0.98608 1.18096 1.27683 0.20326 0.38551 0.48170 1.13252 0.85919 0.97358 0.85367 1.27829 1.02697 1.08079 0.42650 0.22622 0.40643 1.15913 0.83118 0.82352 0.70734 0.95748 0.98210 1.18191 0.10185 0.16083 0.47067 1.17439 0.81421 0.73617 0.53541 0.77511 0.90260 0.89914 0.02040 0.11779 0.05912 1.17439 0.81400 0.75814 0.35798 0.91064 0.88878 0.79066 -0.25693 -0.18705 0.16952 1.17438 0.81405 0.75891 0.34107 0.90560 0.88917 0.79808 -0.24696 -0.17892 0.16249 1.17445 0.81400 0.77599 0.28998 0.74356 0.95154 0.83769 -0.06724 -0.08938 0.14870 1.17424 0.81433 0.72440 0.70054 0.90570 0.90063 0.90596 0.19689 0.19276 0.18913 1.17426 0.81434 0.72725 0.67986 0.91616 0.92233 0.86842 0.20891 0.21025 0.13811 1.17437 0.81397 0.75089 0.59091 0.93533 0.89596 0.78431 0.23678 0.12843 0.22598 1.17434 0.81397 0.75072 0.58799 0.92490 0.91642 0.78701 0.07758 0.20785 0.22886 1.17434 0.81399 0.74959 0.59384 0.91843 0.91808 0.79097 0.12365 0.22174 0.23991 1.17453 0.81433 0.80025 0.14354 0.82934 0.84318 0.79217 0.10102 0.08437 0.15744 1.17443 0.81405 0.72592 0.89664 0.95507 0.93402 0.70784 0.26854 0.18782 0.11480 1.17443 0.81406 0.72604 0.89266 0.94348 0.85559 0.79802 0.24539 0.16624 0.16098 0.51338 0.24225 0.48911 0.18310 0.50895 0.26304 0.50929 0.28442 0.50932 0.25387 0.50942 0.27614 0.50934 0.28709 0.50920 0.24157 0.51418 0.23657 0.50587 0.19275 0.51091 0.22150 0.51069 0.22273 0.51020 0.21492 0.51064 0.22109 0.51058 0.22066</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.081013 -0.079526 -0.343086 -0.264171 -0.376010 -0.034338 0.579874 0.582134 0.420710 -0.704588 -0.659884 -0.536925 -0.469645 -0.544549 0.259819 -0.779128 -0.776877 0.244373 0.327786 0.228002 0.206284 0.236808 0.214442 0.203578 0.249227 0.249248 0.301376 0.267586 0.266580 0.274880 0.268275 0.268758</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">1.75333995e+00 3.23541188e-01 -1.15644112e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.4565 0.8224 -2.9394</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4016</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.8054 -121.5283 -117.0687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5706 16.7485 -0.4294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3288 -8.3942 -3.9346 10.5706 16.7485 -0.4294</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">269.8809 -60.5963 -53.0704 85.2479 -31.3721 -52.3555 57.2290 6.8237 -36.8184 -6.7754</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7288.1195 -2461.1241 -782.5167 417.3406 282.0075 472.9410 312.1243 52.3399 299.4715 -1833.8307 -1427.8283 -524.1513 127.7332 74.4113 37.8717</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">-1590.592383</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.334E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.492E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.1661326,-6.2408538,-2.9252788,7.8590067,12.4520827,-0.319229</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15Cl2N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7533399 0.3235412 -1.1564411</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="-3.51995846"
                        y3="-2.40492523"
                        z3="2.18105168">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000384 -0.000000259 0.000009557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006271 0.000009865 0.000007197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023596 0.000012149 -0.000000492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003327 0.000017082 0.000003985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004174 -0.000002987 -0.000003353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006753 -0.000000982 -0.000001629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006016 -0.000007122 0.000001479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009251 0.000010782 -0.000003592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017686 -0.000002496 0.000004326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002874 0.000003819 0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007938 0.000000884 0.000010013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001107 -0.000011356 0.000003630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008003 0.000014089 -0.000000602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015705 -0.000001292 -0.000007120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018424 -0.000037980 -0.000001678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003036 0.000004211 -0.000009519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006012 -0.000014387 -0.000013228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005268 0.000003413 -0.000000842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000671 0.000001089 -0.000001185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000388 -0.000000831 0.000001994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000852 -0.000000572 -0.000000631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000621 0.000000350 0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001712 0.000000583 -0.000000517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000013 -0.000000004 -0.000002715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000922 -0.000001300 -0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000755 0.000002235 -0.000001324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002840 -0.000002243 0.000002126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003106 0.000000113 -0.000000453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001107 0.000002841 0.000002614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001616 -0.000000806 0.000001743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000234 -0.000000570 -0.000000942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000813 0.000001680 0.000002433</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.98324803"
                        y3="3.53780794"
                        z3="0.00893276"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.00416239"
                        y3="0.6984055"
                        z3="-0.04219257"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.8842303"
                        y3="-1.52877126"
                        z3="-0.05780469"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.20862206"
                        y3="0.37051308"
                        z3="0.3269208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.50333764"
                        y3="-0.34103167"
                        z3="0.4543513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.33875314"
                        y3="-1.05160567"
                        z3="-0.0120457"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.55188116"
                        y3="1.24794949"
                        z3="-0.85778432"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.36522656"
                        y3="0.36750186"
                        z3="-0.20284252"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.44324746"
                        y3="0.48545711"
                        z3="1.3534211"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.12019485"
                        y3="-0.62865987"
                        z3="-0.93456048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.13694217"
                        y3="0.00559953"
                        z3="-0.50991232"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9410528"
                        y3="-0.87330991"
                        z3="0.14800083"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.15629786"
                        y3="1.42217563"
                        z3="-0.70406919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.03988772"
                        y3="-0.29067052"
                        z3="0.06747479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95972995"
                        y3="-2.37026264"
                        z3="0.34404707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.39584001"
                        y3="2.36520521"
                        z3="-1.39460742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.27958459"
                        y3="-1.30767127"
                        z3="0.9426374"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.18132803"
                        y3="1.39028594"
                        z3="0.37885151"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.40186994"
                        y3="-0.04483081"
                        z3="1.48610251"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.66788756"
                        y3="1.46911681"
                        z3="0.89703645"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.99953422"
                        y3="0.65347007"
                        z3="2.35061875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.05087669"
                        y3="-1.21476279"
                        z3="-0.82612903"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.36318116"
                        y3="0.31288439"
                        z3="-1.46103088"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4173019"
                        y3="-1.21039304"
                        z3="-1.55521886"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2192197"
                        y3="-0.13428984"
                        z3="-0.61609222"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.31708825"
                        y3="-1.68693635"
                        z3="0.52210359"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.67510762"
                        y3="2.37187985"
                        z3="-0.95897209"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.88375966"
                        y3="-2.57792883"
                        z3="-0.2137408"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.25759039"
                        y3="-3.21199779"
                        z3="0.26777185"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.33102889"
                        y3="2.01503352"
                        z3="-1.85357007"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.85062188"
                        y3="3.03146055"
                        z3="-2.07785022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.0398999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15Cl2NO2/c1-8(2)15-12(16)17-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,16,17,6,7,8,9,15,1,2,5,4,3/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3;s6;s6;s7s8;s7s9;s8s9;s3s4s5;s1s7;s2s8;s6;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260214</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15Cl2NO2)]</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="-3.51996"
                        y3="-2.40492"
                        z3="2.18105"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.98325"
                        y3="3.53781"
                        z3="0.00893"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.00416"
                        y3="0.69841"
                        z3="-0.04219"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.88423"
                        y3="-1.52877"
                        z3="-0.05781"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.20862"
                        y3="0.37051"
                        z3="0.32692"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.50334"
                        y3="-0.34103"
                        z3="0.45435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.33875"
                        y3="-1.05161"
                        z3="-0.01205"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.55188"
                        y3="1.24795"
                        z3="-0.85778"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.36523"
                        y3="0.3675"
                        z3="-0.20284"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.44325"
                        y3="0.48546"
                        z3="1.35342"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.12019"
                        y3="-0.62866"
                        z3="-0.93456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.13694"
                        y3="0.0056"
                        z3="-0.50991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.94105"
                        y3="-0.87331"
                        z3="0.1480"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.1563"
                        y3="1.42218"
                        z3="-0.70407"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.03989"
                        y3="-0.29067"
                        z3="0.06748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95973"
                        y3="-2.37026"
                        z3="0.34405"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.39584"
                        y3="2.36521"
                        z3="-1.39461"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.27958"
                        y3="-1.30767"
                        z3="0.94264"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.18133"
                        y3="1.39029"
                        z3="0.37885"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.40187"
                        y3="-0.04483"
                        z3="1.4861"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.66789"
                        y3="1.46912"
                        z3="0.89704"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.99953"
                        y3="0.65347"
                        z3="2.35062"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.05088"
                        y3="-1.21476"
                        z3="-0.82613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.36318"
                        y3="0.31288"
                        z3="-1.46103"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4173"
                        y3="-1.21039"
                        z3="-1.55522"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21922"
                        y3="-0.13429"
                        z3="-0.61609"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.31709"
                        y3="-1.68694"
                        z3="0.5221"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.67511"
                        y3="2.37188"
                        z3="-0.95897"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.88376"
                        y3="-2.57793"
                        z3="-0.21374"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.25759"
                        y3="-3.2120"
                        z3="0.26777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.33103"
                        y3="2.01503"
                        z3="-1.85357"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.85062"
                        y3="3.03146"
                        z3="-2.07785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C12H15Cl2NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.0398999999998</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/C12H15Cl2NO2/c1-8(2)15-12(16)17-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,16,17,6,7,8,9,15,1,2,5,4,3/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3;s6;s6;s7s8;s7s9;s8s9;s3s4s5;s1s7;s2s8;s6;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;/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-22349.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=000260214-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">000260214</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000095 0.000030 0.103232 0.029871</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">-9.221017e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1344.8688862417</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-3.519958"
                                 y3="-2.404925"
                                 z3="2.181052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.983248"
                                 y3="3.537808"
                                 z3="0.008933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.004162"
                                 y3="0.698406"
                                 z3="-0.042193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.88423"
                                 y3="-1.528771"
                                 z3="-0.057805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.208622"
                                 y3="0.370513"
                                 z3="0.326921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.503338"
                                 y3="-0.341032"
                                 z3="0.454351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.338753"
                                 y3="-1.051606"
                                 z3="-0.012046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.551881"
                                 y3="1.247949"
                                 z3="-0.857784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.365227"
                                 y3="0.367502"
                                 z3="-0.202843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.443247"
                                 y3="0.485457"
                                 z3="1.353421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.120195"
                                 y3="-0.62866"
                                 z3="-0.93456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.136942"
                                 y3="0.0056"
                                 z3="-0.509912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.941053"
                                 y3="-0.87331"
                                 z3="0.148001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.156298"
                                 y3="1.422176"
                                 z3="-0.704069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.039888"
                                 y3="-0.290671"
                                 z3="0.067475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.95973"
                                 y3="-2.370263"
                                 z3="0.344047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.39584"
                                 y3="2.365205"
                                 z3="-1.394607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.279585"
                                 y3="-1.307671"
                                 z3="0.942637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.181328"
                                 y3="1.390286"
                                 z3="0.378852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.40187"
                                 y3="-0.044831"
                                 z3="1.486103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.667888"
                                 y3="1.469117"
                                 z3="0.897036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.999534"
                                 y3="0.65347"
                                 z3="2.350619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.050877"
                                 y3="-1.214763"
                                 z3="-0.826129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.363181"
                                 y3="0.312884"
                                 z3="-1.461031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.417302"
                                 y3="-1.210393"
                                 z3="-1.555219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.21922"
                                 y3="-0.13429"
                                 z3="-0.616092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.317088"
                                 y3="-1.686936"
                                 z3="0.522104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.675108"
                                 y3="2.37188"
                                 z3="-0.958972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.88376"
                                 y3="-2.577929"
                                 z3="-0.213741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.25759"
                                 y3="-3.211998"
                                 z3="0.267772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.331029"
                                 y3="2.015034"
                                 z3="-1.85357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.850622"
                                 y3="3.031461"
                                 z3="-2.07785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-8(2)15-12(16)17-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,16,17,6,7,8,9,15,1,2,5,4,3/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3;s6;s6;s7s8;s7s9;s8s9;s3s4s5;s1s7;s2s8;s6;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.344195 0.000000 5.919556 5.739257 0.000000 5.914844 7.752546 2.394803 0.000000 7.510968 7.864850 2.259071 2.347192 0.000000 8.462531 9.341624 3.683914 2.921088 1.482843 0.000000 2.834854 4.875195 3.773398 4.250102 5.736784 6.894683 0.000000 4.849246 2.836100 3.689530 5.294263 5.946160 7.350012 2.459400 0.000000 4.829248 4.815160 1.417932 2.945665 3.612901 4.963552 2.438253 2.446547 0.000000 9.454011 9.999165 4.658171 4.326115 2.461801 1.541052 8.049012 8.330240 6.014503 0.000000 9.354913 10.055959 4.415784 3.471364 2.498758 1.546711 7.527670 7.898627 5.622953 2.565244 0.000000 3.632990 3.669050 4.224628 5.269807 6.410900 7.708686 1.415154 1.416595 2.812058 8.793288 8.292341 0.000000 3.623519 5.360247 2.508052 2.907612 4.335771 5.478920 1.418087 2.847123 1.412190 6.637663 6.162022 2.455048 0.000000 5.343923 3.602210 2.372659 4.286089 4.606676 6.040060 2.827842 1.414792 1.410446 6.976009 6.607073 2.442813 2.457969 0.000000 6.312620 7.137146 1.436325 1.254120 1.367631 2.494152 4.444979 4.930294 2.508155 3.720065 3.256778 5.217348 3.038414 3.707389 0.000000 1.920845 6.005430 5.027758 4.932904 6.749868 7.734813 1.500424 3.834344 3.811285 8.932189 8.363803 2.530884 2.520785 4.328222 5.421935 0.000000 5.962792 1.920930 4.895637 6.695463 7.110652 8.552156 3.834515 1.499569 3.820436 9.445346 9.038679 2.533268 4.346677 2.526202 6.224026 5.063375 0.000000 7.973112 9.624182 3.965177 2.605282 2.083835 1.105839 6.691740 7.512765 5.068788 2.176732 2.165999 7.670688 5.298601 6.301788 2.610831 7.341328 8.824108 0.000000 7.909411 7.488647 2.322935 3.223977 1.021459 2.179650 6.048713 5.866789 3.736644 2.623886 3.091990 6.528996 4.708629 4.470876 2.055592 7.201079 6.881480 2.966984 0.000000 10.222312 11.084584 5.658917 4.999480 3.422433 2.180979 8.925051 9.345306 6.986856 1.103525 2.800564 9.745540 7.509688 8.004678 4.593455 9.713469 10.492945 2.528678 3.695600 0.000000 10.053527 9.910229 4.819387 4.920886 2.753171 2.197450 8.443150 8.407908 6.230712 1.107401 2.838200 9.035841 7.051675 7.009654 4.116723 9.459515 9.391793 3.104838 2.541202 1.782630 0.000000 9.053412 9.720765 4.657313 4.501977 2.717128 2.197971 7.895564 8.226246 5.948328 1.104316 3.528572 8.648966 6.517143 6.914933 3.855341 8.747524 9.350885 2.519288 2.781481 1.789290 1.795795 0.000000 10.102500 11.134088 5.453816 4.248514 3.452686 2.190414 8.430613 8.948374 6.637653 2.830265 1.105189 9.273904 7.067716 7.675397 4.211948 9.159450 10.118290 2.504923 4.058642 2.615025 3.212350 3.832407 0.000000 9.978047 9.995832 4.600302 4.178976 2.800396 2.199005 7.954947 7.992901 5.865209 2.820874 1.105766 8.558688 6.613577 6.656360 3.707410 8.929078 8.996493 3.094834 3.050647 3.145224 2.643899 3.844075 1.791572 0.000000 8.853628 9.775542 4.193124 2.959741 2.739091 2.191247 6.931874 7.422895 5.214524 3.519752 1.103490 7.722558 5.632633 6.222531 3.021775 7.705395 8.593945 2.503540 3.468688 3.814012 3.841522 4.366755 1.788899 1.795531 0.000000 3.669982 3.732378 5.320382 6.285568 7.504461 8.790427 2.177727 2.179224 3.908431 9.880604 9.357911 1.096435 3.446211 3.436832 6.298266 2.740029 2.744361 8.719871 7.621178 10.827501 10.129925 9.716345 10.328912 9.629969 8.753826 0.000000 3.677770 6.403282 2.784599 2.281910 4.086786 5.005253 2.185427 3.938520 2.179124 6.212233 5.727640 3.446928 1.091454 3.445918 2.776973 2.735360 5.438046 4.631424 4.661409 6.983566 6.776517 6.089946 6.526228 6.340155 5.191995 4.351188 0.000000 6.385201 3.638684 2.541839 4.751567 4.554377 6.014456 3.922326 2.189917 2.164553 6.807351 6.526053 3.444062 3.439095 1.094741 3.938778 5.422663 2.755396 6.457879 4.198261 7.867814 6.670333 6.790279 7.623682 6.399411 6.254665 4.354215 4.335407 0.000000 2.428439 6.120598 5.886899 5.864704 7.699838 8.705944 2.181144 4.101955 4.588655 9.941498 9.240695 2.705564 3.419957 4.866242 6.356118 1.099129 5.105593 8.342120 8.124861 10.728478 10.432947 9.794427 10.046405 9.768237 8.519234 2.499158 3.749198 5.945707 0.000000 2.430140 6.971712 5.101604 4.482625 6.535852 7.347612 2.179949 4.609188 4.076191 8.611196 7.908916 3.425053 2.686462 4.861367 5.200249 1.098789 5.929950 6.842263 7.125671 9.300620 9.226159 8.482095 8.614882 8.572614 7.203048 3.755196 2.481138 5.932019 1.810615 0.000000 6.039209 2.430784 5.786092 7.376501 8.019060 9.429930 4.094466 2.178389 4.600744 10.400042 9.856943 2.696124 4.882700 3.428083 7.042391 5.093212 1.099020 9.643745 7.861903 11.427667 10.384710 10.324169 10.921135 9.850335 9.328756 2.482629 5.954841 3.780662 4.897387 6.010084 0.000000 6.938339 2.427734 4.944331 6.877145 7.041165 8.477410 4.604454 2.181450 4.097501 9.329738 8.845198 3.419977 4.883452 2.710684 6.289362 5.920820 1.099082 8.876444 6.716641 10.381423 9.157286 9.321541 9.941524 8.673966 8.431440 3.745901 5.953304 2.533732 6.000628 6.695850 1.809704 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15Cl2NO2</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="2.785247"
                                 y3="3.383053"
                                 z3="0.97815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.953938"
                                 y3="-2.85143"
                                 z3="0.858994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.332219"
                                 y3="-0.76757"
                                 z3="0.050816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.467769"
                                 y3="1.216133"
                                 z3="-0.663696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.561681"
                                 y3="-0.58658"
                                 z3="0.367271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.931624"
                                 y3="-0.023217"
                                 z3="0.29869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.781759"
                                 y3="1.258972"
                                 z3="-0.608574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.267634"
                                 y3="-1.151391"
                                 z3="-0.660779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.010435"
                                 y3="-0.35624"
                                 z3="-0.256147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.772228"
                                 y3="-0.607535"
                                 z3="1.450557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.571327"
                                 y3="-0.280566"
                                 z3="-1.08582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.701008"
                                 y3="0.19367"
                                 z3="-0.75948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.413934"
                                 y3="0.98732"
                                 z3="-0.351223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.901464"
                                 y3="-1.421077"
                                 z3="-0.410812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.477489"
                                 y3="0.079247"
                                 z3="-0.134345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.241795"
                                 y3="2.682316"
                                 z3="-0.725749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.239577"
                                 y3="-2.280672"
                                 z3="-0.830354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.825334"
                                 y3="1.068995"
                                 z3="0.435274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.415017"
                                 y3="-1.52238"
                                 z3="0.749562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.787139"
                                 y3="-0.17455"
                                 z3="1.434839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.877553"
                                 y3="-1.705293"
                                 z3="1.349701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.31664"
                                 y3="-0.386585"
                                 z3="2.431951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.564932"
                                 y3="0.199896"
                                 z3="-1.143682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.699482"
                                 y3="-1.363997"
                                 z3="-1.266023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.938676"
                                 y3="0.139368"
                                 z3="-1.886505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.759853"
                                 y3="0.411581"
                                 z3="-0.942596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.303088"
                                 y3="1.803105"
                                 z3="-0.243303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.536412"
                                 y3="-2.449484"
                                 z3="-0.32379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.137695"
                                 y3="2.797175"
                                 z3="-1.352052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.4460"
                                 y3="3.367276"
                                 z3="-1.049595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.129342"
                                 y3="-1.998409"
                                 z3="-1.410433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.779697"
                                 y3="-3.191687"
                                 z3="-1.238451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.0398999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO2/c1-8(2)15-12(16)17-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,16,17,6,7,8,9,15,1,2,5,4,3/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;;;s3;s6;s6;s7s8;s7s9;s8s9;s3s4s5;s1s7;s2s8;s6;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4321459 0.1626692 0.1282947</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 48605 LenC2= 8196 LenP2D= 25539.</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= 216 RedAO= T EigKep= 6.93D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32.</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">-1590.24709840390</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.14701209175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.100086312150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.43911850650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292106414749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.33904212237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.100076384134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.56027143521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221229312839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59137316095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031101725742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59198274629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000609585342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59232673876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000343992471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59234059915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013860389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235329822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012699069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235241911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000879112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235361814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001199035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235370901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235375513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235376131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235376149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235376151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.59235376151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1590.59235376</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.584722044881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.439583624662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919400339778e+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=279905344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161530 IEndB=      161530 NGot=   402653184 MDV=   127856889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856889 LenY=   127809792</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=  23436 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652644 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=279753420.</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= 23436 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 3.40D+02 9.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 1.24D+02 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 4.06D-01 7.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 2.49D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 4.76D-08 1.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 2.94D-12 1.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 9.88D-16 2.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 465 with 99 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 172.84 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">222.449 -1.727 177.634 -0.970 -2.957 118.433</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.205 -0.861 338.495 -1.599 -15.307 203.404</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">PT1723.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T00:45:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-100.68136 -100.67871 -18.82160 -18.76020 -14.04176 -10.06054 -9.98632 -9.96364 -9.96036 -9.95905 -9.93836 -9.93685 -9.92469 -9.92225 -9.92105 -9.90623 -9.89576 -9.15983 -9.15717 -6.98574 -6.98308 -6.97193 -6.97185 -6.96928 -6.96919 -1.02289 -0.95008 -0.86960 -0.80839 -0.77073 -0.75373 -0.72858 -0.70455 -0.69598 -0.63597 -0.62668 -0.62308 -0.60827 -0.55155 -0.54631 -0.53619 -0.50039 -0.46597 -0.45957 -0.44614 -0.42207 -0.41715 -0.40963 -0.40478 -0.39429 -0.39292 -0.38292 -0.37678 -0.37112 -0.36929 -0.35722 -0.35467 -0.34991 -0.33720 -0.33388 -0.32333 -0.31943 -0.31420 -0.29187 -0.25374 -0.24948 -0.24796 -0.24586 -0.24358 -0.23655 -0.23310 -0.21918</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.08250 -0.06881 -0.03020 -0.00609 0.00594 0.04609 0.05777 0.07567 0.08005 0.08880 0.09524 0.10218 0.10643 0.11752 0.12669 0.13594 0.13729 0.14316 0.14590 0.14810 0.15617 0.16033 0.16839 0.17102 0.18110 0.18283 0.19154 0.20099 0.22381 0.22988 0.23685 0.24545 0.24870 0.25151 0.26062 0.26316 0.26627 0.27512 0.28815 0.29740 0.30183 0.30873 0.31083 0.31981 0.32508 0.33973 0.34667 0.35288 0.35635 0.36370 0.37315 0.38085 0.38385 0.39652 0.40693 0.41588 0.42113 0.43335 0.44175 0.45055 0.46102 0.46649 0.47998 0.48225 0.51362 0.56727 0.57590 0.58337 0.59732 0.61064 0.61593 0.62389 0.62884 0.64995 0.67572 0.68991 0.69726 0.70943 0.71583 0.72761 0.73888 0.75240 0.76047 0.79086 0.81542 0.83092 0.84836 0.85047 0.87326 0.88010 0.90055 0.93694 0.94251 0.95538 0.96829 1.00044 1.00232 1.02054 1.02918 1.05067 1.06497 1.07368 1.08599 1.08854 1.10070 1.10937 1.11204 1.12191 1.18141 1.19578 1.20642 1.23409 1.26557 1.29299 1.34650 1.42088 1.43922 1.66706 1.71186 5.90844 5.90940 5.91316 5.91627 5.92793 5.93290 8.63974 8.67403 22.27420 22.36130 22.49483 22.50977 22.51679 22.59144 22.60921 22.61383 22.61972 22.66972 22.67960 22.77451 31.47696 41.51373 41.52596 217.50957 217.54698</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.081005 -0.079542 -0.343065 -0.264174 -0.376012 -0.034240 0.579736 0.582240 0.420570 -0.704568 -0.659923 -0.536861 -0.469502 -0.544583 0.259825 -0.779129 -0.776871 0.244336 0.327779 0.228002 0.206273 0.236794 0.214440 0.203572 0.249236 0.249224 0.301372 0.267580 0.266595 0.274893 0.268260 0.268747</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.081005 -0.079542 -0.343065 -0.264174 -0.048234 0.210096 0.579736 0.582240 0.420570 -0.033500 0.007325 -0.287637 -0.168130 -0.277002 0.259825 -0.237641 -0.239863</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">-1.69759395e+00 -8.81563601e-01 -9.25723349e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22449118e+02 -1.72742927e+00 1.77634067e+02 -9.69716154e-01 -2.95680180e+00 1.18433047e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2668 -4.6698 0.0017 0.0018 0.0022 3.9782 7.2209 21.4850 23.6498</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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