<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064859</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="1.1404"
                        y3="-1.0704"
                        z3="-2.7363"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3828"
                        y3="-0.6513"
                        z3="1.8017"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.5802"
                        y3="2.2040"
                        z3="-1.0185"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.9845"
                        y3="2.0110"
                        z3="0.5835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.7329"
                        y3="-0.0432"
                        z3="-0.2918"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.5544"
                        y3="-0.9588"
                        z3="0.6327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.1114"
                        y3="1.4335"
                        z3="-0.0826"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.0544"
                        y3="-0.7276"
                        z3="0.4579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6133"
                        y3="1.6547"
                        z3="-0.2543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.4252"
                        y3="0.7390"
                        z3="0.6572"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2409"
                        y3="-0.2727"
                        z3="-0.1326"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.4551"
                        y3="-0.7345"
                        z3="-1.1881"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6596"
                        y3="-0.0097"
                        z3="1.1075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9579"
                        y3="-0.8820"
                        z3="0.4349"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4950"
                        y3="-0.6702"
                        z3="0.2368"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9133"
                        y3="-0.9332"
                        z3="-1.0034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.7085"
                        y3="-0.2084"
                        z3="1.2922"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.9063"
                        y3="-0.0036"
                        z3="-0.4453"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.3153"
                        y3="-2.3657"
                        z3="0.1690"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.7438"
                        y3="1.4890"
                        z3="-0.2205"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0541"
                        y3="-0.2878"
                        z3="-1.3088"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3238"
                        y3="-2.0104"
                        z3="0.4212"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.2955"
                        y3="-0.7880"
                        z3="1.6850"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.8208"
                        y3="1.7749"
                        z3="0.9186"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5690"
                        y3="2.0650"
                        z3="-0.7974"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.3591"
                        y3="-1.0485"
                        z3="-0.5459"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6079"
                        y3="-1.3478"
                        z3="1.1721"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.8582"
                        y3="2.7008"
                        z3="-0.0381"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.8926"
                        y3="1.4713"
                        z3="-1.2991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.2522"
                        y3="1.0198"
                        z3="1.7034"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.4944"
                        y3="0.8786"
                        z3="0.4617"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.2487"
                        y3="0.3513"
                        z3="1.9459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5211"
                        y3="-1.2852"
                        z3="-1.8333"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1278"
                        y3="0.0091"
                        z3="2.2701"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.9528"
                        y3="-0.2419"
                        z3="-0.2162"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.7241"
                        y3="-0.1997"
                        z3="-1.5084"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.1458"
                        y3="-2.6596"
                        z3="-0.8720"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.3668"
                        y3="-2.5677"
                        z3="0.4063"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.7228"
                        y3="-3.0284"
                        z3="0.8118"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.3342"
                        y3="-0.8419"
                        z3="1.8646"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.4889"
                        y3="3.1695"
                        z3="-0.8708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 Cl 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.62239999999986</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/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,18,20H,2-6,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,8,9,6,7,17,13,16,18,5,15,11,12,20,14,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOOO1CCCCCCC3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s11;s2;s14;s12s15;s13s15;s14;s14;s3s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-977.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=000064859.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000064859</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">12 14 40 20 41 20 6 7 11 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 16 17 32 15 18 19 16 17 33 34 20 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7261 1.4498 0.9723 1.3593 0.981 1.2229 1.5388 1.5387 1.5179 1.0942 1.5277 1.0972 1.0971 1.5278 1.097 1.0972 1.5258 1.097 1.0959 1.5259 1.0959 1.0969 1.097 1.0959 1.3946 1.3946 1.395 1.3947 1.0864 1.4914 1.5639 1.5491 1.3949 1.3949 1.0872 1.086 1.5182 1.0975 1.0963 1.0949 1.0967 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">14 20 6 6 6 7 7 11 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 5 5 12 1 1 11 11 11 17 2 2 2 15 15 18 14 14 16 12 12 15 13 13 15 14 14 14 20 20 35 14 14 14 37 37 38 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">40 41 7 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 13 13 11 16 16 17 32 32 15 18 19 18 19 19 16 17 17 15 33 33 15 34 34 20 35 36 35 36 36 37 38 39 38 39 39 4 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.4549 111.8423 110.9789 111.8248 105.5858 111.8775 105.5861 110.6229 111.4308 110.0159 110.9565 109.2296 108.5358 106.5306 111.4375 110.9523 110.0092 108.5377 109.2333 106.5289 111.6613 109.4593 109.6132 109.4625 109.6386 106.8871 111.6561 109.6158 109.4597 109.6375 109.4596 106.8937 111.6831 109.4081 109.6485 109.4007 109.6402 106.9423 121.637 118.3236 120.0393 121.3048 118.7168 119.9784 119.9833 121.5248 118.4919 112.9613 105.2776 104.2769 116.1248 109.848 107.5437 120.0262 119.9733 120.0005 119.9955 119.5655 120.4371 120.003 117.9974 121.9994 113.8263 109.8048 110.153 106.5371 107.5579 108.7884 112.6171 111.129 110.6954 107.7408 108.1404 106.2476 122.9233 111.3688 125.6964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">40 40 40 41 41 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 13 13 5 5 12 12 1 1 11 11 11 11 32 32 2 2 18 18 19 19 2 2 2 15 15 15 19 19 19 2 2 2 15 15 15 18 18 18 14 14 17 17 14 14 16 16 14 14 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">14 14 14 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">15 18 19 4 18 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 12 13 12 13 12 13 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 1 16 1 16 17 32 17 32 15 33 15 33 15 34 15 34 16 17 16 17 16 17 20 35 36 20 35 36 20 35 36 37 38 39 37 38 39 37 38 39 12 33 12 33 13 34 13 34 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-177.7201 54.5845 -58.4908 0.4552 179.2864 -54.7193 -176.0214 66.347 179.5872 58.2852 -59.3465 59.2159 -62.0861 -179.7178 54.7182 -66.3523 176.0248 -179.6178 59.3117 -58.3112 -59.2169 179.7126 62.0897 -117.3812 62.6144 117.4207 -62.5837 0.0029 179.9985 54.8091 -66.5602 176.5059 176.568 55.1988 -61.7352 -67.6606 170.9702 54.0362 -54.7997 -176.4935 66.5628 67.6703 -54.0234 -170.9672 -176.5572 61.7491 -55.1947 -54.6536 66.6173 -176.3912 66.7138 -172.0153 -55.0238 -176.3358 -55.0648 61.9266 54.6458 -66.6294 176.3882 176.327 55.0518 -61.9306 -66.7168 172.008 55.0256 -0.0028 -179.9906 -179.9983 0.0139 179.9929 0.0453 -0.0114 -179.959 180.0 -0.5157 -0.0119 179.4724 0.007 -179.8393 179.9561 0.1098 175.9803 -4.0452 -62.2493 117.7253 60.0244 -120.001 65.1303 -54.1935 -173.9826 -60.6287 -179.9525 60.2584 175.891 56.5672 -63.2219 173.9463 52.9563 -64.8598 -64.7336 174.2764 56.4603 62.5016 -58.4884 -176.3045 179.982 0.5022 0.0075 -179.4724 -179.9796 -0.1396 -0.005 179.835 179.381 -1.8271 -59.4553 119.3366 57.0535 -124.1545</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 69117 LenC2= 12021 LenP2D= 37762.</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= 250 RedAO= T EigKep= 4.21D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 35 out of a maximum of 246</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="117">0.00110 0.00232 0.00287 0.00413 0.00528 0.00568 0.00663 0.00688 0.01394 0.01543 0.01701 0.01894 0.01985 0.02129 0.02155 0.02162 0.02167 0.02192 0.02215 0.02245 0.02379 0.03738 0.03868 0.03941 0.04004 0.04217 0.04470 0.04807 0.04873 0.04904 0.05137 0.05173 0.05509 0.05534 0.05649 0.05677 0.05863 0.06093 0.06505 0.07387 0.07893 0.08064 0.08102 0.08154 0.08160 0.08323 0.08384 0.08590 0.09293 0.12047 0.12089 0.12957 0.13042 0.14590 0.15435 0.15954 0.16000 0.16017 0.16061 0.16156 0.16307 0.16704 0.16749 0.17547 0.17987 0.20224 0.21183 0.21920 0.22276 0.24148 0.24417 0.24820 0.25072 0.26813 0.27207 0.27501 0.27607 0.28197 0.28425 0.28936 0.29391 0.29501 0.29932 0.30749 0.31523 0.33320 0.33967 0.33993 0.34006 0.34017 0.34019 0.34021 0.34033 0.34057 0.34092 0.34125 0.34136 0.34144 0.34255 0.34398 0.34478 0.34985 0.35246 0.35272 0.35957 0.37765 0.42337 0.43186 0.43826 0.44179 0.46406 0.47032 0.47910 0.50203 0.51113 0.53639 0.89996</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.39670634D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00059057 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">3.47588 2.78576 1.88469 2.67747 1.88026 2.35335 2.94005 2.94581 2.88112 2.09279 2.92404 2.09180 2.09648 2.92252 2.09709 2.09174 2.92422 2.09707 2.09254 2.92372 2.09262 2.09702 2.09779 2.09240 2.67286 2.68969 2.66311 2.65940 2.07153 2.91630 2.95721 2.91745 2.67465 2.67831 2.06724 2.06783 2.86456 2.09148 2.08194 2.08576 2.08644 2.08361 1.87087 1.91437 1.92436 1.96738 1.87302 1.93456 1.87132 1.88926 1.94099 1.91301 1.91495 1.92744 1.90201 1.86381 1.94467 1.90379 1.91135 1.91063 1.92722 1.86431 1.94518 1.90603 1.91702 1.90460 1.92545 1.86362 1.94506 1.91735 1.90468 1.92583 1.90535 1.86362 1.93835 1.90587 1.92329 1.90624 1.92391 1.86456 2.16473 2.10518 2.01282 2.09825 2.02803 2.15689 2.13761 2.06630 2.07928 1.92796 1.90502 1.82708 1.96768 1.92294 1.90780 2.13213 2.08550 2.06443 2.08936 2.07216 2.12166 2.10525 2.10851 2.06940 2.01055 1.85810 1.94965 1.88950 1.87143 1.88014 1.93980 1.92284 1.90550 1.91078 1.89395 1.89005 2.11537 1.94505 2.22261 1.25178 -0.92108 -2.96183 -0.04028 3.11875 -0.97478 -3.11103 1.13079 3.13630 1.00005 -1.04132 1.05785 -1.07840 -3.11977 0.97208 -1.13922 3.10937 -3.12027 1.05162 -0.98297 -1.06161 3.11028 1.07569 -2.20528 0.97038 1.91141 -1.19612 -0.13629 3.03936 0.98046 -1.12513 3.11978 3.10834 1.00275 -1.03552 -1.13272 3.04488 1.00661 -0.97192 -3.11188 1.13362 1.13537 -1.00459 -3.04227 -3.10006 1.04316 -0.99452 -0.96712 1.13608 -3.10418 1.13931 -3.04069 -0.99776 -3.10160 -0.99841 1.04452 0.96223 -1.14074 3.09894 3.09732 0.99434 -1.04916 -1.14292 3.03729 0.99378 0.02768 -3.10800 3.13685 0.00116 3.10939 -0.03087 -0.00098 -3.14124 -3.13321 0.00363 0.00269 3.13953 -0.00308 -3.13635 3.13717 0.00390 -2.73238 0.46103 -0.59583 2.59758 1.54064 -1.54914 1.23767 -0.85683 -2.90484 -0.91170 -3.00620 1.22897 -3.05665 1.13204 -0.91597 -3.09675 1.06533 -1.00814 -1.02377 3.13831 1.06484 1.14760 -0.97351 -3.04698 -3.09700 0.04948 -0.00662 3.13986 3.09864 -0.05110 0.00685 3.14031 -0.80829 2.35207 1.26887 -1.85395 -2.99023 0.17013</array>
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                     </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">0.000060 0.000009 0.004545 0.000591</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.763619e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">12 14 40 20 41 20 6 7 11 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 16 17 32 15 18 19 16 17 33 34 20 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8394 1.4742 0.9973 1.4169 0.995 1.2453 1.5558 1.5589 1.5246 1.1075 1.5473 1.1069 1.1094 1.5465 1.1097 1.1069 1.5474 1.1097 1.1073 1.5472 1.1074 1.1097 1.1101 1.1072 1.4144 1.4233 1.4093 1.4073 1.0962 1.5432 1.5649 1.5438 1.4154 1.4173 1.0939 1.0943 1.5159 1.1068 1.1017 1.1037 1.1041 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">14 20 6 6 6 7 7 11 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 5 5 12 1 1 11 11 11 17 2 2 2 15 15 18 14 14 16 12 12 15 13 13 15 14 14 14 20 20 35 14 14 14 37 37 38 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">40 41 7 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 13 13 11 16 16 17 32 32 15 18 19 18 19 19 16 17 17 15 33 33 15 34 34 20 35 36 35 36 36 37 38 39 38 39 39 4 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">107.1932 109.6855 110.2576 112.7225 107.3161 110.8422 107.2189 108.2467 111.2105 109.6071 109.7186 110.4342 108.977 106.7886 111.4213 109.079 109.5126 109.4708 110.4214 106.8169 111.4505 109.2075 109.8374 109.1256 110.3202 106.7774 111.4435 109.8562 109.1303 110.3421 109.1684 106.7774 111.0592 109.1982 110.1963 109.2196 110.2317 106.8316 124.0298 120.6179 115.326 120.2211 116.1973 123.5808 122.476 118.3902 119.1337 110.4639 109.1498 104.684 112.74 110.1763 109.3088 122.1623 119.4904 118.283 119.7112 118.7261 121.5621 120.6218 120.8088 118.5678 115.1958 106.4614 111.7069 108.2601 107.2249 107.7243 111.1423 110.1703 109.1773 109.4797 108.5154 108.2918 121.2019 111.443 127.3464</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">40 40 40 41 41 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 13 13 5 5 12 12 1 1 11 11 11 11 32 32 2 2 18 18 19 19 2 2 2 15 15 15 19 19 19 2 2 2 15 15 15 18 18 18 14 14 17 17 14 14 16 16 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">14 14 14 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">15 18 19 4 18 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 12 13 12 13 12 13 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 1 16 1 16 17 32 17 32 15 33 15 33 15 34 15 34 16 17 16 17 16 17 20 35 36 20 35 36 20 35 36 37 38 39 37 38 39 37 38 39 12 33 12 33 13 34 13 34 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">71.7216 -52.7738 -169.7001 -2.3081 178.6913 -55.8508 -178.2489 64.7892 179.6968 57.2987 -59.6632 60.6101 -61.788 -178.7499 55.6959 -65.2727 178.1537 -178.7781 60.2533 -56.3203 -60.8256 178.2058 61.6322 -126.3531 55.5984 109.5159 -68.5326 -7.8089 174.1426 56.176 -64.4651 178.7505 178.0947 57.4536 -59.3308 -64.8999 174.459 57.6746 -55.687 -178.2977 64.9519 65.0521 -57.5585 -174.309 -177.6204 59.7689 -56.9815 -55.4117 65.0923 -177.8565 65.2774 -174.2186 -57.1674 -177.7085 -57.2045 59.8467 55.1318 -65.3596 177.5561 177.4631 56.9717 -60.1126 -65.4847 174.0239 56.9396 1.5862 -178.0753 179.7282 0.0667 178.1548 -1.7688 -0.056 -179.9796 -179.5199 0.2079 0.1541 179.8819 -0.1763 -179.6994 179.7468 0.2237 -156.5536 26.4152 -34.1384 148.8304 88.272 -88.7592 70.9134 -49.0928 -166.4351 -52.2367 -172.2429 70.4148 -175.133 64.8609 -52.4814 -177.4305 61.0388 -57.762 -58.6575 179.8118 61.011 65.7526 -55.7781 -174.5789 -177.4449 2.8352 -0.3793 179.9007 177.5388 -2.9276 0.3926 179.9262 -46.3115 134.7637 72.701 -106.2237 -171.3273</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.1404"
                                 y3="-1.0704"
                                 z3="-2.7363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.3828"
                                 y3="-0.6513"
                                 z3="1.8017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.5802"
                                 y3="2.2040"
                                 z3="-1.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.9845"
                                 y3="2.0110"
                                 z3="0.5835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.7329"
                                 y3="-0.0432"
                                 z3="-0.2918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.5544"
                                 y3="-0.9588"
                                 z3="0.6327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.1114"
                                 y3="1.4335"
                                 z3="-0.0826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.0544"
                                 y3="-0.7276"
                                 z3="0.4579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.6133"
                                 y3="1.6547"
                                 z3="-0.2543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.4252"
                                 y3="0.7390"
                                 z3="0.6572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2409"
                                 y3="-0.2727"
                                 z3="-0.1326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.4551"
                                 y3="-0.7345"
                                 z3="-1.1881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.6596"
                                 y3="-0.0097"
                                 z3="1.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9579"
                                 y3="-0.8820"
                                 z3="0.4349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4950"
                                 y3="-0.6702"
                                 z3="0.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.9133"
                                 y3="-0.9332"
                                 z3="-1.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7085"
                                 y3="-0.2084"
                                 z3="1.2922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.9063"
                                 y3="-0.0036"
                                 z3="-0.4453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.3153"
                                 y3="-2.3657"
                                 z3="0.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.7438"
                                 y3="1.4890"
                                 z3="-0.2205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.0541"
                                 y3="-0.2878"
                                 z3="-1.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3238"
                                 y3="-2.0104"
                                 z3="0.4212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2955"
                                 y3="-0.7880"
                                 z3="1.6850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.8208"
                                 y3="1.7749"
                                 z3="0.9186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.5690"
                                 y3="2.0650"
                                 z3="-0.7974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.3591"
                                 y3="-1.0485"
                                 z3="-0.5459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.6079"
                                 y3="-1.3478"
                                 z3="1.1721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.8582"
                                 y3="2.7008"
                                 z3="-0.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.8926"
                                 y3="1.4713"
                                 z3="-1.2991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.2522"
                                 y3="1.0198"
                                 z3="1.7034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.4944"
                                 y3="0.8786"
                                 z3="0.4617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.2487"
                                 y3="0.3513"
                                 z3="1.9459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.5211"
                                 y3="-1.2852"
                                 z3="-1.8333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.1278"
                                 y3="0.0091"
                                 z3="2.2701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.9528"
                                 y3="-0.2419"
                                 z3="-0.2162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.7241"
                                 y3="-0.1997"
                                 z3="-1.5084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.1458"
                                 y3="-2.6596"
                                 z3="-0.8720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.3668"
                                 y3="-2.5677"
                                 z3="0.4063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.7228"
                                 y3="-3.0284"
                                 z3="0.8118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.3342"
                                 y3="-0.8419"
                                 z3="1.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.4889"
                                 y3="3.1695"
                                 z3="-0.8708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.62239999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,18,20H,2-6,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,8,9,6,7,17,13,16,18,5,15,11,12,20,14,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOOO1CCCCCCC3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s11;s2;s14;s12s15;s13s15;s14;s14;s3s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.420937 0.000000 6.811593 4.188082 0.000000 6.126247 2.954741 2.269342 0.000000 3.093021 6.492635 7.685013 6.137960 0.000000 4.146084 7.041723 8.882651 7.181876 1.538794 0.000000 4.146864 7.076130 7.786545 6.159318 1.538723 2.535942 0.000000 5.063578 8.543885 10.178387 8.493504 2.533736 1.527746 2.955967 0.000000 5.064339 8.572187 9.241546 7.652152 2.533806 2.956082 1.527781 2.525302 0.000000 5.757541 8.990199 10.249987 8.505673 2.959885 2.526463 2.526520 1.525821 1.525949 0.000000 2.725010 5.026277 6.387806 4.856139 1.517919 2.531541 2.532269 3.885667 3.886227 4.376721 0.000000 1.726090 4.865727 5.832477 4.744174 2.543545 3.601567 3.602539 4.884969 4.885784 5.502566 1.394568 0.000000 4.016348 4.151453 6.072549 4.199675 2.501547 3.083195 3.083908 4.500181 4.500719 4.845025 1.394606 2.415975 0.000000 5.185370 1.449795 3.777251 2.896936 5.798007 6.515756 6.516575 8.013821 8.014544 8.541278 4.280564 3.782123 3.781482 0.000000 3.993096 2.452154 4.399462 3.086688 4.306702 5.073112 5.074100 6.553382 6.554210 7.074726 2.789195 2.416064 2.415922 1.491368 0.000000 2.690623 3.747864 4.825806 3.934010 3.820111 4.757922 4.758923 6.147448 6.148307 6.762428 2.415601 1.395032 2.789761 2.500343 1.394862 0.000000 4.515561 2.758193 5.113616 3.257018 3.792042 4.378397 4.379218 5.846079 5.846739 6.238835 2.415440 2.789737 1.394738 2.499700 1.394887 2.416000 0.000000 5.644105 2.396367 2.378276 2.442695 6.641092 7.598456 7.172511 9.035159 8.681591 9.425702 5.163706 4.484170 4.822724 1.563906 2.593065 3.183344 3.645103 0.000000 5.474654 2.368424 4.887974 4.408712 6.495157 7.027600 7.469919 8.533388 8.899747 9.288371 5.023004 4.326482 4.715013 1.549130 2.488536 3.032521 3.565239 2.511207 0.000000 6.060956 2.966563 1.359262 1.222880 6.655852 7.744895 6.856811 9.098454 8.358811 9.241397 5.287584 4.848810 4.837315 2.582408 3.150932 3.806799 3.792423 1.518155 3.897953 0.000000 2.512462 7.158284 8.035912 6.732754 1.094206 2.114229 2.114172 2.704783 2.704881 3.246781 2.161335 2.639869 3.413133 6.287902 4.819691 4.031138 4.574786 7.019514 6.860818 7.110053 0.000000 3.952296 6.980789 9.072327 7.482824 2.174260 1.097165 3.487030 2.154507 3.943611 3.468541 2.768532 3.528060 3.401730 6.382259 5.005095 4.598137 4.501698 7.553305 6.653382 7.912556 2.456214 0.000000 4.926672 6.680718 8.848030 6.963196 2.186089 1.097058 2.844884 2.145496 3.385892 2.814911 2.791162 4.040475 2.808421 6.377821 5.006001 4.996256 4.064756 7.551118 6.963481 7.639856 3.044883 1.758480 0.000000 4.927248 6.719447 7.662329 5.819755 2.185928 2.844824 1.096998 3.385812 2.145507 2.815017 2.791733 4.041263 2.809140 6.378594 5.006945 4.997138 4.065589 7.090639 7.440309 6.668828 3.044745 3.850833 2.716830 0.000000 3.953601 7.039711 7.153969 5.722863 2.174167 3.487057 1.097237 3.943552 2.154638 3.468720 2.769594 3.529649 3.402768 6.383572 5.006694 4.599788 4.502975 6.806805 7.428998 6.365221 2.456119 4.320138 3.850938 1.758470 0.000000 4.753500 9.060343 10.468610 8.958334 2.823495 2.157333 3.380403 1.097011 2.819315 2.155684 4.210968 4.955828 5.089021 8.376287 6.909010 6.290119 6.395322 9.324676 8.802915 9.455558 2.544348 2.450098 3.050118 4.069314 4.188292 0.000000 5.942314 9.039590 11.009605 9.244313 3.480030 2.158503 3.942387 1.095943 3.469705 2.157136 4.682817 5.700704 5.126437 8.610073 7.196188 6.886998 6.419468 9.743863 9.036915 9.871224 3.714883 2.493993 2.433852 4.193262 4.976047 1.761535 0.000000 5.943422 9.084906 9.502178 7.897478 3.480057 3.942403 2.158550 3.469645 1.095921 2.157218 4.683534 5.701848 5.127129 8.611133 7.197386 6.888249 6.420381 9.181288 9.618649 8.688851 3.714995 4.976017 4.193189 2.433837 2.494236 3.816545 4.291596 0.000000 4.754449 9.088599 9.505237 8.116906 2.823591 3.380535 2.157307 2.819289 1.096928 2.155698 4.211552 4.956741 5.089536 8.377060 6.909880 6.291068 6.395979 8.962419 9.178644 8.703511 2.544525 4.188413 4.069400 3.050036 2.450163 2.671016 3.816518 1.761526 0.000000 6.402091 8.795764 10.270694 8.371373 3.384917 2.818471 2.818505 2.154948 2.154966 1.096956 4.596953 5.869456 4.744148 8.522422 7.108567 7.011017 6.099796 9.462684 9.339060 9.211382 3.951558 3.813774 2.664048 2.664168 3.813923 3.057555 2.452413 2.452309 3.057478 0.000000 6.533844 10.084407 11.251420 9.547079 3.945423 3.471150 3.471148 2.157196 2.157203 1.095854 5.410910 6.465066 5.937257 9.614905 8.141245 7.765511 7.331648 10.477380 10.336410 10.279043 4.041141 4.289600 3.808803 3.808864 4.289714 2.453136 2.499481 2.499473 2.453054 1.762049 0.000000 4.894482 4.740970 6.796782 4.746654 2.713997 2.959241 2.958990 4.226289 4.226141 4.387962 2.170161 3.410384 1.086404 4.636770 3.390041 3.875894 2.138041 5.693665 5.600853 5.559920 3.776373 3.494049 2.357003 2.356582 3.493659 5.006385 4.742186 4.741824 5.006239 4.066167 5.477067 0.000000 2.818711 4.132914 4.711317 4.341359 4.692047 5.652291 5.649455 6.985536 6.983346 7.651866 3.397967 2.150563 3.876939 2.715087 2.159681 1.087225 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6.725882 9.173407 9.776985 9.177721 8.779725 9.611285 10.462398 6.079846 2.477313 4.589274 1.783610 0.000000 4.936870 3.352329 5.072827 4.894793 6.460750 7.074569 7.518588 8.529041 8.899347 9.346174 5.048479 4.095413 5.041970 2.214307 2.812879 2.825204 4.078305 2.795491 1.094892 4.241808 6.652442 6.629446 7.178543 7.646656 7.415278 8.662292 9.084406 9.669193 9.047797 9.523501 10.355244 6.026418 2.335107 4.589888 3.088786 2.605867 0.000000 6.515143 2.566707 4.984447 4.786089 7.567442 8.086113 8.495416 9.599356 9.945212 10.338302 6.083070 5.399394 5.683286 2.197135 3.446226 4.072531 4.442328 2.740783 1.096708 4.151846 7.950426 7.710780 7.969520 8.413217 8.427107 9.889782 10.078157 10.632742 10.244921 10.347840 11.394987 6.513430 3.841695 4.539248 2.477952 3.112324 1.770124 0.000000 5.598847 2.658215 5.846190 5.051352 6.316171 6.612001 7.399081 8.118113 8.768487 8.978146 4.919013 4.400071 4.543195 2.191885 2.720152 3.310454 3.498655 3.482871 1.097005 4.744996 6.736498 6.144124 6.480880 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5609323 0.1493613 0.1450270</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.97557 -9.94949 -9.92368 -9.91074 -9.90699 -9.90653 -9.89486 -9.89261 -9.89072 -9.89035 -9.87886 -9.87817 -9.87778 -9.87744 -9.87708 -9.18423 -7.00936 -6.99618 -6.99562 -1.03729 -0.95235 -0.94530 -0.82713 -0.77410 -0.75778 -0.73354 -0.70024 -0.67188 -0.66602 -0.66451 -0.64331 -0.59319 -0.57455 -0.54669 -0.54038 -0.53601 -0.51305 -0.48754 -0.46450 -0.46348 -0.43881 -0.43397 -0.42138 -0.41768 -0.40478 -0.40250 -0.39434 -0.38870 -0.38640 -0.38328 -0.37825 -0.36386 -0.35962 -0.35380 -0.34827 -0.33106 -0.32738 -0.32573 -0.32350 -0.32166 -0.30640 -0.29364 -0.29059 -0.28678 -0.28016 -0.27501 -0.27070 -0.25619 -0.25527 -0.25145 -0.23359 -0.22359 -0.21459 -0.20248</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04181 -0.03684 -0.02568 0.02279 0.03840 0.04172 0.09011 0.09609 0.09933 0.10225 0.10498 0.11095 0.11317 0.11767 0.12719 0.13448 0.13796 0.14209 0.14358 0.15246 0.16336 0.16794 0.17868 0.18414 0.18701 0.19657 0.19838 0.19972 0.20285 0.20623 0.20755 0.21489 0.22208 0.22285 0.22642 0.23013 0.23271 0.23641 0.23853 0.25005 0.25636 0.26826 0.27314 0.28070 0.28987 0.30094 0.30621 0.30906 0.31686 0.31976 0.32612 0.33525 0.34135 0.35086 0.35346 0.35959 0.36764 0.36961 0.37660 0.38676 0.38852 0.39544 0.40512 0.41156 0.42140 0.42844 0.43962 0.44449 0.44798 0.45519 0.46419 0.46773 0.47858 0.48675 0.49993 0.50485 0.51417 0.52298 0.52892 0.53912 0.55303 0.55443 0.56322 0.57401 0.58955 0.61573 0.62474 0.63016 0.65022 0.66138 0.66608 0.68919 0.70785 0.71551 0.71929 0.73193 0.73961 0.75545 0.77630 0.79613 0.80935 0.82270 0.84665 0.85616 0.87303 0.87853 0.88784 0.91487 0.93395 0.94010 0.94469 0.95216 0.96832 0.97290 0.97530 1.00015 1.01615 1.02659 1.04702 1.05478 1.06875 1.07021 1.10902 1.12586 1.12692 1.12961 1.15052 1.15172 1.18648 1.19532 1.19577 1.20479 1.22988 1.23289 1.24941 1.26634 1.30834 1.31725 1.36606 1.39775 1.41012 1.45130 1.50059 1.52763 1.58915 1.72564 1.81004 5.88845 5.91471 5.93622 8.93736 22.34303 22.41111 22.51575 22.55541 22.59249 22.61018 22.62595 22.62761 22.64157 22.67387 22.69822 22.69946 22.70782 22.72987 22.77445 22.83498 41.45672 41.54302 41.56649 217.86427</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="250">0.74381 1.22405 0.97447 1.00926 1.08731 0.92040 1.80061 1.80163 1.78691 0.22713 0.22753 0.22814 0.90012 0.90793 0.72700 0.88761 0.94457 0.61718 1.13228 0.85949 0.93887 0.92320 1.04846 1.34572 1.06958 0.25677 0.52480 0.34942 1.13228 0.85944 0.95033 0.86990 1.21707 1.03743 1.22485 0.44138 0.22317 0.44725 1.13250 0.85917 0.97704 0.84223 1.06477 1.27206 1.05811 0.30504 0.38225 0.29452 1.17424 0.81399 0.71873 0.62338 0.86099 0.87108 0.92329 -0.00330 0.04159 0.17140 1.17426 0.81418 0.72420 0.62134 0.86946 0.90722 0.89839 0.06657 0.20164 0.18338 1.17426 0.81418 0.72413 0.62169 0.88116 0.87151 0.92276 0.09390 0.11625 0.23855 1.17425 0.81422 0.72396 0.60956 0.87575 0.88208 0.92070 0.10025 0.10343 0.21223 1.17425 0.81422 0.72393 0.60971 0.86707 0.90838 0.90313 0.07007 0.17127 0.17472 1.17425 0.81426 0.72501 0.60179 0.90981 0.86720 0.90113 0.16037 0.06287 0.17345 1.17433 0.81379 0.75301 0.36997 0.91759 0.78946 0.90446 -0.14305 0.11099 -0.41898 1.17431 0.81374 0.73389 0.77761 0.93887 0.86044 0.81456 0.19508 0.25214 -0.01206 1.17432 0.81391 0.75015 0.53894 0.93549 0.78675 0.92068 0.11238 0.24688 0.12227 1.17444 0.81383 0.74267 0.51754 0.90628 0.88830 0.72805 0.12261 0.00248 -0.00082 1.17429 0.81386 0.75362 0.39498 0.89807 0.81077 0.92320 -0.18179 0.14996 -0.24317 1.17428 0.81391 0.74524 0.52034 0.91315 0.81299 0.92788 0.10225 0.23634 0.16727 1.17433 0.81391 0.74953 0.57906 0.92637 0.76621 0.94311 0.05321 0.20125 0.23097 1.17425 0.81407 0.72826 0.64985 0.90990 0.85056 0.93219 0.18210 0.08759 0.22005 1.17425 0.81418 0.72829 0.69391 0.91824 0.86669 0.93366 0.20654 0.13744 0.25558 1.17459 0.81397 0.80945 0.19967 0.77063 0.91302 0.77550 0.11761 0.12758 0.11832 0.51985 0.25623 0.51929 0.26045 0.52009 0.27300 0.52003 0.27220 0.51911 0.25947 0.51891 0.27955 0.51993 0.27554 0.51989 0.27512 0.51897 0.27970 0.51880 0.28654 0.52025 0.27688 0.52051 0.23322 0.51868 0.23379 0.51479 0.19994 0.51135 0.24925 0.51137 0.23596 0.51542 0.26941 0.51572 0.28927 0.50999 0.22993 0.49854 0.16095 0.47712 0.14160</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1254 -0.3614 -0.4300</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1984</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.2247 -122.0384 -130.2492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1582 4.0355 -2.8380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6127 -3.2009 -11.4118 3.1582 4.0355 -2.8380</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-136.3681 58.2217 58.7024 -52.8236 8.0843 32.3075 -8.7562 10.6849 6.2519 8.8054</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7465.5499 -1189.4190 -1201.7767 -43.9602 -141.0199 -189.7763 -105.5623 46.6784 -43.1016 -1371.4309 -1530.2558 -424.1755 -53.3547 55.0555 5.6775</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="1.017704"
                                 y3="-0.368656"
                                 z3="-2.948092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.578082"
                                 y3="-0.335088"
                                 z3="1.677971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.717743"
                                 y3="1.946719"
                                 z3="0.123597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.642827"
                                 y3="1.703454"
                                 z3="-2.183295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.726083"
                                 y3="0.001248"
                                 z3="-0.255425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.57349"
                                 y3="-1.017156"
                                 z3="0.560231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.084968"
                                 y3="1.459426"
                                 z3="0.162842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.087441"
                                 y3="-0.739448"
                                 z3="0.401897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.599361"
                                 y3="1.734015"
                                 z3="0.011257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.44235"
                                 y3="0.710742"
                                 z3="0.808753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.226878"
                                 y3="-0.245771"
                                 z3="-0.12959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.355996"
                                 y3="-0.40743"
                                 z3="-1.232318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.603854"
                                 y3="-0.287183"
                                 z3="1.149464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.131418"
                                 y3="-0.889031"
                                 z3="0.38693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.624499"
                                 y3="-0.628115"
                                 z3="0.180261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.034802"
                                 y3="-0.596462"
                                 z3="-1.10602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.781724"
                                 y3="-0.474488"
                                 z3="1.309362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.011787"
                                 y3="-0.291088"
                                 z3="-0.760369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.398923"
                                 y3="-2.405453"
                                 z3="0.498172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.769115"
                                 y3="1.174281"
                                 z3="-1.063072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.008208"
                                 y3="-0.113231"
                                 z3="-1.320209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.333141"
                                 y3="-2.046871"
                                 z3="0.232784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.305138"
                                 y3="-0.951724"
                                 z3="1.634705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.784149"
                                 y3="1.618254"
                                 z3="1.21915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.49992"
                                 y3="2.173769"
                                 z3="-0.447617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.379755"
                                 y3="-0.902101"
                                 z3="-0.656206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.667448"
                                 y3="-1.461875"
                                 z3="1.00841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.829818"
                                 y3="2.764895"
                                 z3="0.343574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.874068"
                                 y3="1.67458"
                                 z3="-1.062256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.247889"
                                 y3="0.843497"
                                 z3="1.8936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.522123"
                                 y3="0.898573"
                                 z3="0.65124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.232345"
                                 y3="-0.166788"
                                 z3="2.039508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.634389"
                                 y3="-0.711205"
                                 z3="-2.013778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.232897"
                                 y3="-0.496999"
                                 z3="2.306016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.065036"
                                 y3="-0.409568"
                                 z3="-0.441691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.882545"
                                 y3="-0.844896"
                                 z3="-1.703966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.05675"
                                 y3="-2.937469"
                                 z3="-0.406325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.476613"
                                 y3="-2.591841"
                                 z3="0.6494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.852928"
                                 y3="-2.806708"
                                 z3="1.368007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.581324"
                                 y3="0.658114"
                                 z3="1.58732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.536724"
                                 y3="2.898379"
                                 z3="-0.10352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.62239999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,18,20H,2-6,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,8,9,6,7,17,13,16,18,5,15,11,12,20,14,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOOO1CCCCCCC3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s11;s2;s14;s12s15;s13s15;s14;s14;s3s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.520953 0.000000 6.100876 2.764457 0.000000 5.157432 4.366832 2.320892 0.000000 3.210272 6.602547 6.741766 6.868567 0.000000 4.388727 7.270456 7.882720 8.185590 1.555807 0.000000 4.158531 7.064851 6.820254 7.129315 1.558856 2.555392 0.000000 5.284191 8.768304 9.210006 9.427013 2.560608 1.547333 2.983638 0.000000 5.099730 8.598238 8.320582 8.529400 2.565692 2.987093 1.546533 2.551243 0.000000 5.903938 9.122362 9.268461 9.616562 3.002326 2.557348 2.556360 1.547431 1.547164 0.000000 2.828924 5.134481 5.414831 5.633047 1.524621 2.564658 2.538841 3.928122 3.913187 4.423302 0.000000 1.839359 4.894076 4.896516 4.620690 2.595892 3.733265 3.588720 5.016719 4.913086 5.593503 1.414419 0.000000 4.119209 4.215471 4.971812 5.753627 2.561398 3.114289 3.190610 4.567927 4.620048 4.952068 1.423325 2.397662 0.000000 5.348680 1.474160 2.907680 3.686269 5.959491 6.708370 6.648979 8.220234 8.172298 8.731935 4.435687 3.875043 3.859525 0.000000 4.103066 2.479009 3.318833 3.885391 4.417407 5.226358 5.151428 6.716521 6.659179 7.219965 2.893536 2.442630 2.453802 1.543241 0.000000 2.767293 3.779840 3.895882 3.640320 3.901926 4.918306 4.775897 6.306832 6.198648 6.879581 2.488292 1.409257 2.805005 2.590423 1.415366 0.000000 4.623317 2.823990 3.986036 5.012783 3.870348 4.452368 4.472789 5.944813 5.959752 6.355665 2.481407 2.785506 1.407294 2.558082 1.417300 2.431665 0.000000 5.485246 2.477002 2.423971 2.477710 6.763085 7.733536 7.367533 9.184108 8.879658 9.635689 5.276698 4.394746 4.995159 1.564890 2.587956 3.012501 3.840667 0.000000 5.960862 2.389652 4.379881 4.912523 6.623882 7.109554 7.555831 8.648886 9.019137 9.379512 5.143574 4.591961 4.575311 1.543849 2.531517 3.381560 3.352072 2.535758 0.000000 5.370995 3.134964 1.416856 1.245341 6.649503 7.832710 6.968688 9.178620 8.455701 9.411146 5.277109 4.421198 5.114102 2.601234 3.064944 3.257889 4.155885 1.515858 3.922884 0.000000 2.584057 7.239994 7.180974 6.948491 1.107459 2.161637 2.163004 2.771463 2.777929 3.337133 2.146690 2.669926 3.451154 6.419594 4.896784 4.077416 4.626958 7.044528 7.043587 6.903326 0.000000 4.277339 7.265243 8.104051 8.280489 2.191268 1.106934 3.515765 2.194431 3.993431 3.519224 2.794927 3.701038 3.374287 6.569236 5.156919 4.793225 4.534702 7.616895 6.746828 7.905510 2.501266 0.000000 5.155032 6.910921 7.746307 8.360701 2.194550 1.109409 2.833461 2.177494 3.394671 2.830842 2.816073 4.148918 2.823829 6.556685 5.149898 5.145179 4.127475 7.727238 6.953378 7.864029 3.085896 1.779189 0.000000 4.943081 6.671135 6.601721 7.272545 2.189167 2.828890 1.109732 3.395853 2.183438 2.838668 2.778270 4.001128 2.896418 6.478657 5.055853 4.989566 4.135597 7.331359 7.412180 6.953482 3.081654 3.835030 2.654978 0.000000 3.861770 6.910469 6.247972 6.400556 2.192701 3.514301 1.106900 3.987954 2.193537 3.518069 2.752444 3.445976 3.493139 6.464455 5.025497 4.538935 4.568307 6.969624 7.527293 6.377974 2.500029 4.355572 3.840983 1.779746 0.000000 4.956289 9.274305 9.564953 9.514616 2.831720 2.180722 3.393184 1.109723 2.829069 2.179745 4.237273 5.080823 5.142743 8.574868 7.059343 6.437569 6.481523 9.411973 8.980971 9.390353 2.586011 2.507874 3.091079 4.075086 4.218760 0.000000 6.202351 9.337975 10.024131 10.338642 3.519891 2.187076 3.989761 1.107324 3.514092 2.193353 4.742637 5.860396 5.199979 8.839367 7.386032 7.080954 6.531258 9.908930 9.129609 10.014443 3.783234 2.528400 2.496599 4.224337 5.036979 1.779624 0.000000 5.931814 9.059982 8.589447 8.904911 3.524520 3.991141 2.186644 3.514283 1.107365 2.193429 4.719022 5.706327 5.274790 8.759813 7.293655 6.913307 6.551012 9.419750 9.719495 8.857220 3.790784 5.040378 4.219588 2.503234 2.530581 3.840423 4.359956 0.000000 4.754233 9.109689 8.677529 8.590405 2.839869 3.401383 2.178999 2.831396 1.109696 2.180047 4.226063 4.977616 5.193741 8.529950 7.005542 6.330426 6.498542 9.105679 9.355425 8.657650 2.596968 4.230932 4.078310 3.094471 2.502709 2.657043 3.841154 1.779635 0.000000 6.542612 8.906925 9.205029 9.818627 3.418654 2.836109 2.837802 2.180972 2.181015 1.110105 4.631234 5.938586 4.837276 8.688181 7.234009 7.109389 6.199569 9.699094 9.341855 9.495140 4.032378 3.844321 2.657843 2.669297 3.847370 3.092897 2.504862 2.503824 3.093142 0.000000 6.697738 10.226936 10.306884 10.583413 4.004641 3.517490 3.516692 2.191711 2.191929 1.107249 5.473466 6.578340 6.056414 9.821213 8.301810 7.901279 7.460871 10.694446 10.457876 10.436688 4.154270 4.361233 3.839244 3.848754 4.360244 2.501369 2.535697 2.538052 2.500868 1.780495 0.000000 4.996296 4.826928 5.713230 6.715443 2.743393 2.896955 3.098170 4.227467 4.366195 4.473138 2.170542 3.395695 1.096209 4.721765 3.439648 3.901143 2.164317 5.946064 5.369914 6.036478 3.800560 3.348478 2.253101 2.503490 3.642903 5.000857 4.733979 4.940928 5.125790 4.143255 5.571717 0.000000 2.832646 4.189082 3.996660 3.145336 4.755325 5.817313 5.632197 7.142778 6.995678 7.750410 3.457404 2.159766 3.898157 2.834804 2.195634 1.093936 3.438943 2.720211 3.506272 3.002658 4.732052 5.613145 6.145584 5.949931 5.279057 7.146864 7.938132 7.708849 6.996955 8.065386 8.730544 4.994364 0.000000 5.717284 2.433218 4.112076 5.550106 4.741598 5.140008 5.202379 6.605386 6.652712 6.946895 3.470704 3.879744 2.180662 2.727813 2.165498 3.419229 1.094250 4.143350 3.406196 4.536114 5.593189 5.248723 4.609902 4.668215 5.352515 7.257137 7.087279 7.158746 7.304521 6.630806 8.051474 2.501496 4.343697 0.000000 6.579016 2.590279 2.772514 3.085568 7.804166 8.717634 8.383386 10.192804 9.909626 10.640670 6.301779 5.478383 5.889233 2.157633 3.503124 4.088893 4.627868 1.106764 2.764568 2.138715 8.126308 8.582834 8.640901 8.275274 7.993886 10.458598 10.881009 10.421228 10.174210 10.648012 11.711873 6.772909 3.785734 4.716231 0.000000 5.078099 3.433672 3.340697 2.604094 6.818225 7.794146 7.572391 9.214468 9.029701 9.781995 5.379946 4.287080 5.346109 2.222158 2.948911 2.920427 4.339635 1.101718 2.742015 2.121482 6.940106 7.567157 7.925965 7.684824 7.171234 9.321549 9.946859 9.650299 9.134430 9.957809 10.809430 6.374600 2.273337 4.818883 1.783574 0.000000 5.446151 3.374680 4.957118 5.003926 6.488451 6.970073 7.574784 8.474219 8.978485 9.328482 5.066685 4.327840 4.779594 2.197937 2.780026 3.171460 3.766378 2.835626 1.103738 4.224366 6.752424 6.483235 6.970123 7.583726 7.550036 8.682154 8.960496 9.761008 9.197778 9.410228 10.372487 5.661723 3.092453 4.079110 3.228738 2.597051 0.000000 6.933399 2.637850 4.631509 5.212381 7.708544 8.203155 8.592265 9.744935 10.074402 10.455538 6.216163 5.627311 5.601130 2.185864 3.494405 4.348459 4.309401 2.738060 1.104095 4.197235 8.126833 7.839823 8.013517 8.412383 8.519771 10.085030 10.213113 10.742337 10.419566 10.388240 11.539289 6.356531 4.325221 4.201719 2.509787 2.990496 1.802783 0.000000 6.289245 2.594385 4.989141 5.794588 6.453333 6.719661 7.410191 8.261743 8.831509 9.027561 5.044404 4.776549 4.283119 2.171992 2.768762 3.783064 3.119708 3.493033 1.102601 4.753716 6.988150 6.335103 6.436915 7.167921 7.533566 8.689191 8.633348 9.545513 9.257137 8.900757 10.106159 4.910147 4.160821 2.973066 3.730242 3.787590 1.790781 1.788552 0.000000 6.540282 0.997335 1.954891 3.913318 6.603830 7.419758 6.863723 8.860356 8.400307 9.057352 5.184940 4.958653 4.312890 2.009232 2.731917 3.913159 3.032789 2.568644 3.256526 2.706709 7.243662 7.547287 7.072283 6.447997 6.589363 9.368491 9.506276 8.759723 8.918919 8.836469 10.149567 4.904727 4.316654 2.714023 2.730976 3.630749 4.144638 3.499063 3.547344 0.000000 6.285533 3.691981 0.994991 2.400952 6.902116 8.144146 6.781470 9.373658 8.219781 9.286644 5.707738 5.230280 5.372352 3.840481 4.021604 4.413449 4.578481 3.290872 5.339632 1.986772 7.306591 8.471342 8.040883 6.583434 6.089707 9.708384 10.245242 8.379543 8.553261 9.240154 10.283447 6.060679 4.505227 4.758369 3.659592 4.085723 5.863378 5.620747 5.931357 2.807084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5541493 0.1513799 0.1426353</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= 241 242 242 242 243 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 69117 LenC2= 12003 LenP2D= 37677.</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= 250 RedAO= T EigKep= 4.69D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 239 240 240 240 240 MxSgAt= 41 MxSgA2= 41.</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">-1306.31033357408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.29854214777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011791426307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.66311046559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364568317819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.48892142747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174189038126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.81587762444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326956196970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.83840735014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022529725704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84118642642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002779076284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84139382330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207396874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84140951674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015693444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134192856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067588181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134163638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000292181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134228957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000653193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134237759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134244484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134244795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134244831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.84134244839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1306.84134245</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">1.302564974843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.504329947745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177237479580e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 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">-8.36214893e-01 -1.42167014e-01 -1.69177122e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016048647 -0.009845967 -0.042999436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026469481 0.012321313 0.023899394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023709870 0.002429816 -0.023707448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024308351 0.021387271 0.023337318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578811 0.001083118 0.003056348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437950 -0.003370852 0.001706274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000457956 0.003672677 -0.000417813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002418441 -0.001576396 0.001527132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001024092 0.002910623 0.000077133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004805352 0.000777890 -0.000383002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034934341 0.004985978 -0.004907240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020612588 0.005414079 0.030834159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010945266 -0.001746209 0.004732934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042747700 -0.017273896 -0.009692257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005223317 0.009147242 0.010374852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005600185 -0.002634126 -0.009207880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005613150 0.004457614 0.014706794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014576772 0.003518439 -0.004901188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002983243 -0.005561740 -0.006083701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001853634 -0.028463306 0.000994450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001206129 -0.002871809 -0.008860701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003570205 -0.005940368 -0.001225461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003876801 0.002192837 0.006904000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003554070 0.000789730 0.007247609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005130757 0.002731371 -0.003708531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002335296 -0.002204178 -0.007485245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004086187 -0.005232594 0.003969475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705645 0.007533099 0.000148051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264630 -0.001493203 -0.007773692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001397618 0.002099323 0.007883269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007764571 0.001413268 0.000028976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005835564 0.001843390 0.001863095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002465454 -0.002138577 -0.004804224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008483575 -0.000225694 0.000971569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005604818 -0.004790892 -0.002313632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003270018 -0.001376052 -0.006701137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001283628 -0.002775765 -0.006242078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008051298 0.000934406 -0.000426289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004850401 0.000116290 0.002522691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013717838 -0.003473810 0.002134997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447276 0.011235659 0.002920432</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042999436</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010925326</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87361647010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87366440071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047930603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377832531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113924605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377810677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377903926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000932492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377907386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377915737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377916384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377916394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87377916405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</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">-1306.87377916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.301308413465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.472048065425e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.161509733661e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="250">-100.699000 -18.831100 -18.784721 -18.754732 -10.056555 -9.982664 -9.964935 -9.931408 -9.924770 -9.923220 -9.918331 -9.912348 -9.907541 -9.905144 -9.892820 -9.891225 -9.891122 -9.889208 -9.888902 -9.888376 -9.178027 -7.003543 -6.990194 -6.989867 -1.032927 -0.955248 -0.930228 -0.810170 -0.762223 -0.756242 -0.736079 -0.701671 -0.673363 -0.668440 -0.665792 -0.646289 -0.581377 -0.576642 -0.550174 -0.543524 -0.538066 -0.514323 -0.492055 -0.474389 -0.467430 -0.442154 -0.436540 -0.426422 -0.418883 -0.408347 -0.401498 -0.393485 -0.387319 -0.383812 -0.380054 -0.378311 -0.365358 -0.362077 -0.354564 -0.345409 -0.343131 -0.331469 -0.329606 -0.324320 -0.321291 -0.313176 -0.297732 -0.296129 -0.293575 -0.284400 -0.277742 -0.275354 -0.261617 -0.260678 -0.259317 -0.249973 -0.228978 -0.226019 -0.213012 -0.070284 -0.048774 -0.041557 -0.015326 0.018358 0.068243 0.082000 0.085137 0.091458 0.093522 0.102125 0.103408 0.110040 0.117383 0.120272 0.126829 0.128185 0.130609 0.132855 0.139223 0.149363 0.159256 0.169618 0.170319 0.172546 0.183689 0.185009 0.188746 0.190732 0.193094 0.196243 0.197751 0.202379 0.210849 0.212677 0.218343 0.221843 0.223158 0.230551 0.239804 0.240782 0.250481 0.261605 0.273104 0.285582 0.287955 0.298160 0.304825 0.310425 0.312446 0.316744 0.326568 0.329684 0.333057 0.342511 0.356238 0.359295 0.363785 0.373079 0.380055 0.383150 0.387022 0.395077 0.398786 0.407997 0.416823 0.425476 0.431005 0.439813 0.443042 0.453670 0.460603 0.465560 0.471926 0.478159 0.487508 0.492006 0.498261 0.503603 0.519662 0.524616 0.546071 0.548024 0.554430 0.576287 0.598936 0.605349 0.623788 0.628112 0.646605 0.672852 0.689620 0.703819 0.710981 0.716004 0.720437 0.725911 0.742388 0.753703 0.781115 0.793156 0.814131 0.822338 0.826484 0.849183 0.864233 0.889829 0.904729 0.913300 0.926908 0.945366 0.952943 0.961743 0.970418 0.974128 0.999885 1.009206 1.018562 1.044915 1.050339 1.067349 1.086249 1.111217 1.112845 1.117683 1.127055 1.141956 1.161924 1.168202 1.177987 1.180099 1.197841 1.213828 1.219031 1.228246 1.243756 1.266750 1.299668 1.333997 1.386227 1.433324 1.440184 1.477004 1.502305 1.583442 1.692515 1.740251 5.889363 5.921561 5.937930 8.871840 22.320756 22.406986 22.506539 22.541098 22.578886 22.599752 22.608441 22.624058 22.638599 22.659106 22.673752 22.682566 22.687457 22.711144 22.749346 22.801257 41.431953 41.520635 41.549772 217.780469</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">137.016845 29.116430 29.116749 29.117571 15.957547 15.961179 15.955013 15.954432 15.954174 15.954048 15.953060 15.953822 15.953749 15.957339 15.955277 15.957736 15.957853 15.958304 15.958357 15.958429 21.398168 20.479484 20.497340 20.497253 2.512220 2.841127 2.478293 1.795844 2.224577 1.441033 1.631205 1.534687 1.588637 1.840843 1.405933 1.601994 1.615667 1.690265 1.504518 1.373561 1.537238 1.608324 1.140610 1.309187 1.682165 1.292636 1.841659 1.383132 1.439016 1.366317 1.237060 1.661405 0.986514 1.143213 1.559665 1.593289 1.629769 1.260675 1.250492 1.497215 1.273729 1.297068 1.152223 1.370525 1.490237 1.491228 1.127854 2.302020 1.353092 1.778377 2.162334 1.389527 1.333069 1.371703 2.090172 2.416036 1.783422 1.751686 1.679757 2.251889 1.485468 1.600724 2.662839 1.579129 1.759902 1.540232 1.683807 1.273448 1.147651 1.185435 1.012102 1.042162 1.559531 1.186443 1.406694 1.284318 1.379191 1.192546 1.220463 1.526414 1.233618 1.230314 1.750158 1.375155 1.508027 1.520545 1.440516 1.535643 1.470320 1.330565 1.506396 1.228565 1.197532 1.127704 1.278689 1.356093 1.555496 0.990790 1.533664 1.564280 1.289693 1.448101 1.314783 1.259383 1.618879 1.642996 1.887374 1.679175 1.613076 1.601586 1.662740 1.746085 2.051036 1.649932 1.637361 1.728827 1.731180 1.821757 1.657893 1.712982 1.883882 1.886887 1.947441 1.805514 1.764598 2.476860 2.192886 2.093495 2.376880 1.903921 1.897041 2.005760 2.609617 2.243570 2.558376 2.468461 2.034127 2.189118 2.128957 2.420988 2.054302 2.186513 2.480072 2.311179 2.783956 2.596830 2.917828 2.413533 2.056739 2.340599 2.406174 2.392182 2.264919 2.489602 2.630690 2.225443 2.473783 2.250692 2.549609 2.325995 2.515466 2.940845 2.598928 2.580957 3.014163 2.795274 2.897726 2.857225 2.968622 3.011038 2.997529 3.107194 2.994228 3.125647 2.993225 3.006447 3.078781 2.854591 2.776965 3.029649 2.640935 2.611896 2.707149 2.697182 3.043583 2.799219 2.820763 2.825288 2.982481 2.879906 2.780213 2.981798 2.767136 2.880860 3.128990 2.849590 2.814040 3.003845 2.746747 2.917387 2.977321 3.034159 3.182390 4.778931 5.134632 5.105157 16.518300 16.580541 16.512977 34.888957 57.409493 57.403210 57.419381 57.413335 57.407948 57.412634 57.405940 57.403730 57.385905 57.396070 57.363788 57.389021 57.397692 57.391289 57.401545 57.385050 105.854583 105.843012 105.845375 561.993748</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.301308413465D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13838.800S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">0.74383 1.22402 0.97476 1.00983 1.08718 0.93052 1.80077 1.80233 1.78445 0.22749 0.22788 0.22888 0.89749 0.91206 0.68866 0.92221 0.98100 0.63199 1.13234 0.85945 0.94254 0.92728 1.31135 1.05179 1.07864 0.51878 0.25885 0.37620 1.13235 0.85943 0.94816 0.89263 1.26856 1.03088 1.15046 0.51938 0.26611 0.39575 1.13255 0.85912 0.98026 0.84976 1.00956 1.26234 1.09970 0.36605 0.39223 0.25963 1.17429 0.81401 0.71824 0.63391 0.84665 0.86183 0.92338 -0.00148 0.03250 0.20163 1.17431 0.81420 0.72284 0.63833 0.86124 0.89552 0.89543 0.07003 0.18886 0.17916 1.17432 0.81420 0.72372 0.63466 0.87547 0.86336 0.91052 0.10290 0.12571 0.21272 1.17430 0.81424 0.72249 0.62873 0.86530 0.87583 0.91190 0.10293 0.10675 0.19917 1.17430 0.81425 0.72278 0.62866 0.85523 0.89706 0.90123 0.06870 0.15918 0.17919 1.17431 0.81428 0.72344 0.62311 0.90281 0.85487 0.89384 0.15995 0.06244 0.17503 1.17440 0.81382 0.75347 0.40935 0.91551 0.76861 0.89825 -0.14979 0.18499 -0.44950 1.17450 0.81372 0.73527 0.81546 0.92575 0.83831 0.76204 0.15772 0.26783 -0.03995 1.17437 0.81394 0.74935 0.56081 0.92773 0.76572 0.92345 0.10328 0.25125 0.12652 1.17451 0.81386 0.73919 0.53810 0.86696 0.87913 0.74565 0.02611 0.05832 0.00903 1.17440 0.81386 0.75178 0.46188 0.89371 0.77342 0.91642 -0.14365 0.20606 -0.24309 1.17433 0.81392 0.74599 0.55451 0.90576 0.78593 0.94072 0.05642 0.24339 0.16882 1.17436 0.81396 0.74685 0.58332 0.91741 0.75788 0.94506 0.07770 0.24042 0.19603 1.17424 0.81411 0.72639 0.67473 0.91926 0.84369 0.93198 0.22075 0.08148 0.17604 1.17424 0.81422 0.72750 0.69715 0.93254 0.84612 0.93421 0.22467 0.11670 0.23375 1.17473 0.81385 0.81197 0.25458 0.70755 0.89531 0.80188 0.16338 0.10879 0.05158 0.51304 0.25569 0.51460 0.26728 0.51515 0.29451 0.51444 0.28792 0.51480 0.26546 0.51334 0.28929 0.51485 0.28444 0.51479 0.28397 0.51321 0.28878 0.51336 0.29904 0.51516 0.28363 0.51612 0.25058 0.51354 0.21688 0.51104 0.20764 0.50237 0.22787 0.50818 0.25241 0.50971 0.27455 0.50942 0.26369 0.50813 0.24601 0.47271 0.15809 0.46760 0.13850</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.075359 -0.457215 -0.463710 -0.211205 -0.204945 -0.439923 -0.437568 -0.401638 -0.400579 -0.384075 0.680893 -0.450661 -0.396429 0.149144 0.395216 -0.389778 -0.452981 -0.562671 -0.701109 0.216377 0.231269 0.218122 0.190334 0.197636 0.219741 0.197376 0.200704 0.201243 0.198003 0.187599 0.201209 0.233299 0.269584 0.281324 0.269757 0.239411 0.215747 0.226891 0.245857 0.369207 0.393900</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">1.04404082e-01 2.23992045e-01 7.34888667e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2654 0.5693 1.8679</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9707</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.3094 -120.9104 -137.8658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4806 3.2798 6.4344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3858 4.7848 -12.1706 0.4806 3.2798 6.4344</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.0687 37.9798 118.7060 -36.4879 4.3325 20.7951 23.5944 -6.7171 39.3942 -26.2740</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7771.8871 -1027.7122 -1519.4182 -138.4617 -102.5940 -228.0081 81.9672 -173.5706 115.5349 -1431.6775 -1704.9792 -460.7259 110.9245 -77.1678 -8.3540</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">-1306.8737792</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.269E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.078E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.491145,3.5573881,-9.0485331,0.3573417,2.4384162,4.7838422</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H21Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1044041 0.223992 0.7348887</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="1.01770383"
                        y3="-0.36865596"
                        z3="-2.94809243">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000024371 0.000007548 -0.000042551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011839 -0.000001045 0.000021867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004450 -0.000035135 -0.000058713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004819 -0.000001411 -0.000023137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000045 -0.000011628 -0.000010087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009572 0.000007992 -0.000010085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009961 0.000019859 0.000006423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003798 0.000007123 0.000002545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008594 0.000006536 0.000003291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000671 0.000000873 0.000003883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025776 0.000003641 0.000050209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000084367 -0.000006024 0.000047826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019279 0.000002337 -0.000024914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000056584 -0.000022111 -0.000016163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022655 -0.000009514 0.000049115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000059402 0.000005860 -0.000059146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024591 -0.000011778 -0.000024128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000028930 0.000009448 -0.000060865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012233 -0.000010532 0.000002880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011577 0.000018955 0.000084707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003185 0.000010076 0.000001737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005120 0.000003509 0.000002223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003215 0.000005175 0.000004003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003013 -0.000000397 0.000002007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003264 -0.000000409 0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001075 0.000008325 0.000001702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000593 0.000006585 0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004023 0.000006286 0.000003977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001113 0.000006004 0.000003469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001485 0.000005511 0.000002643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003038 0.000009765 0.000003372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007035 0.000001429 0.000001442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002177 -0.000003601 0.000006507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000130 -0.000002825 0.000002286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007470 -0.000006490 0.000016350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000014425 -0.000002200 0.000010135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000007943 -0.000002011 -0.000004979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007103 -0.000003842 -0.000003186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003538 -0.000006326 -0.000005179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000243 -0.000009125 -0.000001704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000007842 -0.000006430 0.000008633</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.57808159"
                        y3="-0.33508756"
                        z3="1.67797063"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.71774259"
                        y3="1.94671863"
                        z3="0.12359666"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.64282712"
                        y3="1.70345419"
                        z3="-2.1832953"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72608318"
                        y3="0.00124761"
                        z3="-0.25542458"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.57348993"
                        y3="-1.01715554"
                        z3="0.56023055"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.08496775"
                        y3="1.45942635"
                        z3="0.16284244"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.08744128"
                        y3="-0.73944763"
                        z3="0.40189683"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.59936143"
                        y3="1.7340152"
                        z3="0.01125672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.44234974"
                        y3="0.71074228"
                        z3="0.80875317"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.22687834"
                        y3="-0.24577108"
                        z3="-0.12959004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.35599581"
                        y3="-0.40742993"
                        z3="-1.23231845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.60385377"
                        y3="-0.28718317"
                        z3="1.14946409"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.13141752"
                        y3="-0.8890315"
                        z3="0.3869301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.62449904"
                        y3="-0.62811538"
                        z3="0.18026087"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.03480236"
                        y3="-0.59646219"
                        z3="-1.10601959"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.78172432"
                        y3="-0.47448787"
                        z3="1.30936188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.01178657"
                        y3="-0.2910883"
                        z3="-0.76036928"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.39892292"
                        y3="-2.4054535"
                        z3="0.49817202"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.76911468"
                        y3="1.17428083"
                        z3="-1.06307158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.00820803"
                        y3="-0.11323128"
                        z3="-1.32020927"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.33314059"
                        y3="-2.0468713"
                        z3="0.2327839"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.30513801"
                        y3="-0.9517243"
                        z3="1.63470459"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.78414901"
                        y3="1.61825439"
                        z3="1.21915011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.49991957"
                        y3="2.17376893"
                        z3="-0.44761711"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.37975523"
                        y3="-0.90210077"
                        z3="-0.65620619"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.66744773"
                        y3="-1.4618754"
                        z3="1.00840972"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.82981815"
                        y3="2.76489461"
                        z3="0.34357373"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.87406782"
                        y3="1.67457984"
                        z3="-1.06225615"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.24788858"
                        y3="0.8434972"
                        z3="1.89360032"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.52212265"
                        y3="0.89857337"
                        z3="0.65124048"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.23234471"
                        y3="-0.16678835"
                        z3="2.03950791"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.63438911"
                        y3="-0.71120549"
                        z3="-2.0137776"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2328966"
                        y3="-0.49699852"
                        z3="2.30601637"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.06503595"
                        y3="-0.40956806"
                        z3="-0.44169087"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.88254458"
                        y3="-0.84489574"
                        z3="-1.70396647"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.05675045"
                        y3="-2.93746934"
                        z3="-0.40632536"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.47661341"
                        y3="-2.59184062"
                        z3="0.64939964"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.85292809"
                        y3="-2.80670815"
                        z3="1.3680067"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.5813244"
                        y3="0.65811399"
                        z3="1.58732042"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.53672384"
                        y3="2.89837949"
                        z3="-0.1035196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.62239999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,18,20H,2-6,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,8,9,6,7,17,13,16,18,5,15,11,12,20,14,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOOO1CCCCCCC3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s11;s2;s14;s12s15;s13s15;s14;s14;s3s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064859</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H21ClO3)]</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="1.0177"
                        y3="-0.36866"
                        z3="-2.94809"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.57808"
                        y3="-0.33509"
                        z3="1.67797"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.71774"
                        y3="1.94672"
                        z3="0.1236"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.64283"
                        y3="1.70345"
                        z3="-2.1833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72608"
                        y3="0.00125"
                        z3="-0.25543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.57349"
                        y3="-1.01716"
                        z3="0.56023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.08497"
                        y3="1.45943"
                        z3="0.16284"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.08744"
                        y3="-0.73945"
                        z3="0.4019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.59936"
                        y3="1.73402"
                        z3="0.01126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.44235"
                        y3="0.71074"
                        z3="0.80875"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.22688"
                        y3="-0.24577"
                        z3="-0.12959"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3560"
                        y3="-0.40743"
                        z3="-1.23232"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.60385"
                        y3="-0.28718"
                        z3="1.14946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.13142"
                        y3="-0.88903"
                        z3="0.38693"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6245"
                        y3="-0.62812"
                        z3="0.18026"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.0348"
                        y3="-0.59646"
                        z3="-1.10602"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.78172"
                        y3="-0.47449"
                        z3="1.30936"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.01179"
                        y3="-0.29109"
                        z3="-0.76037"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.39892"
                        y3="-2.40545"
                        z3="0.49817"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.76912"
                        y3="1.17428"
                        z3="-1.06307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.00821"
                        y3="-0.11323"
                        z3="-1.32021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.33314"
                        y3="-2.04687"
                        z3="0.23278"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.30514"
                        y3="-0.95172"
                        z3="1.63471"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.78415"
                        y3="1.61825"
                        z3="1.21915"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.49992"
                        y3="2.17377"
                        z3="-0.44762"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.37976"
                        y3="-0.9021"
                        z3="-0.65621"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.66745"
                        y3="-1.46188"
                        z3="1.00841"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.82982"
                        y3="2.7649"
                        z3="0.34357"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.87407"
                        y3="1.67458"
                        z3="-1.06226"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.24789"
                        y3="0.8435"
                        z3="1.8936"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.52212"
                        y3="0.89857"
                        z3="0.65124"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.23235"
                        y3="-0.16679"
                        z3="2.03951"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.63439"
                        y3="-0.71121"
                        z3="-2.01378"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2329"
                        y3="-0.4970"
                        z3="2.30602"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.06504"
                        y3="-0.40957"
                        z3="-0.44169"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.88255"
                        y3="-0.8449"
                        z3="-1.70397"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.05675"
                        y3="-2.93747"
                        z3="-0.40633"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.47661"
                        y3="-2.59184"
                        z3="0.6494"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.85293"
                        y3="-2.80671"
                        z3="1.36801"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.58132"
                        y3="0.65811"
                        z3="1.58732"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.53672"
                        y3="2.89838"
                        z3="-0.10352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 Cl 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.62239999999986</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/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,18,20H,2-6,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,8,9,6,7,17,13,16,18,5,15,11,12,20,14,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOOO1CCCCCCC3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s11;s2;s14;s12s15;s13s15;s14;s14;s3s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21894.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=000064859-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000064859</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000286 0.000069 0.114752 0.026998</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.633384e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1702.3561534574</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="1.017704"
                                 y3="-0.368656"
                                 z3="-2.948092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.578082"
                                 y3="-0.335088"
                                 z3="1.677971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.717743"
                                 y3="1.946719"
                                 z3="0.123597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.642827"
                                 y3="1.703454"
                                 z3="-2.183295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.726083"
                                 y3="0.001248"
                                 z3="-0.255425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.57349"
                                 y3="-1.017156"
                                 z3="0.560231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.084968"
                                 y3="1.459426"
                                 z3="0.162842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.087441"
                                 y3="-0.739448"
                                 z3="0.401897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.599361"
                                 y3="1.734015"
                                 z3="0.011257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.44235"
                                 y3="0.710742"
                                 z3="0.808753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.226878"
                                 y3="-0.245771"
                                 z3="-0.12959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.355996"
                                 y3="-0.40743"
                                 z3="-1.232318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.603854"
                                 y3="-0.287183"
                                 z3="1.149464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.131418"
                                 y3="-0.889031"
                                 z3="0.38693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.624499"
                                 y3="-0.628115"
                                 z3="0.180261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.034802"
                                 y3="-0.596462"
                                 z3="-1.10602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.781724"
                                 y3="-0.474488"
                                 z3="1.309362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.011787"
                                 y3="-0.291088"
                                 z3="-0.760369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.398923"
                                 y3="-2.405453"
                                 z3="0.498172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.769115"
                                 y3="1.174281"
                                 z3="-1.063072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.008208"
                                 y3="-0.113231"
                                 z3="-1.320209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.333141"
                                 y3="-2.046871"
                                 z3="0.232784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.305138"
                                 y3="-0.951724"
                                 z3="1.634705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.784149"
                                 y3="1.618254"
                                 z3="1.21915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.49992"
                                 y3="2.173769"
                                 z3="-0.447617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.379755"
                                 y3="-0.902101"
                                 z3="-0.656206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.667448"
                                 y3="-1.461875"
                                 z3="1.00841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.829818"
                                 y3="2.764895"
                                 z3="0.343574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.874068"
                                 y3="1.67458"
                                 z3="-1.062256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.247889"
                                 y3="0.843497"
                                 z3="1.8936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.522123"
                                 y3="0.898573"
                                 z3="0.65124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.232345"
                                 y3="-0.166788"
                                 z3="2.039508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.634389"
                                 y3="-0.711205"
                                 z3="-2.013778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.232897"
                                 y3="-0.496999"
                                 z3="2.306016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.065036"
                                 y3="-0.409568"
                                 z3="-0.441691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.882545"
                                 y3="-0.844896"
                                 z3="-1.703966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.05675"
                                 y3="-2.937469"
                                 z3="-0.406325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.476613"
                                 y3="-2.591841"
                                 z3="0.6494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.852928"
                                 y3="-2.806708"
                                 z3="1.368007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.581324"
                                 y3="0.658114"
                                 z3="1.58732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.536724"
                                 y3="2.898379"
                                 z3="-0.10352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.62239999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,18,20H,2-6,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,8,9,6,7,17,13,16,18,5,15,11,12,20,14,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOOO1CCCCCCC3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s11;s2;s14;s12s15;s13s15;s14;s14;s3s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.520954 0.000000 6.100876 2.764458 0.000000 5.157432 4.366832 2.320892 0.000000 3.210272 6.602548 6.741766 6.868566 0.000000 4.388727 7.270457 7.882721 8.185590 1.555808 0.000000 4.158530 7.064852 6.820255 7.129315 1.558855 2.555392 0.000000 5.284191 8.768304 9.210006 9.427013 2.560608 1.547333 2.983637 0.000000 5.099729 8.598238 8.320582 8.529399 2.565691 2.987093 1.546533 2.551243 0.000000 5.903937 9.122362 9.268462 9.616562 3.002326 2.557349 2.556360 1.547431 1.547164 0.000000 2.828923 5.134481 5.414831 5.633046 1.524621 2.564659 2.538841 3.928122 3.913187 4.423303 0.000000 1.839359 4.894077 4.896516 4.620690 2.595891 3.733265 3.588720 5.016719 4.913086 5.593503 1.414418 0.000000 4.119208 4.215472 4.971813 5.753626 2.561398 3.114289 3.190610 4.567926 4.620047 4.952068 1.423325 2.397661 0.000000 5.348680 1.474160 2.907679 3.686268 5.959491 6.708371 6.648979 8.220234 8.172297 8.731936 4.435687 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H21ClO3</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="0.882961"
                                 y3="2.38629"
                                 z3="-1.376349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.526789"
                                 y3="-2.011482"
                                 z3="0.556667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.657143"
                                 y3="0.272859"
                                 z3="2.108126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.679195"
                                 y3="2.327131"
                                 z3="1.028301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.704956"
                                 y3="0.064818"
                                 z3="-0.112646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.551983"
                                 y3="-1.048476"
                                 z3="-0.793574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.123993"
                                 y3="0.224783"
                                 z3="1.380286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.066402"
                                 y3="-0.761144"
                                 z3="-0.658608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.63902"
                                 y3="0.504704"
                                 z3="1.514825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.480783"
                                 y3="-0.593635"
                                 z3="0.822868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.204938"
                                 y3="-0.180612"
                                 z3="-0.23173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.287426"
                                 y3="0.762091"
                                 z3="-0.751402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.631022"
                                 y3="-1.399244"
                                 z3="0.228062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.147597"
                                 y3="-1.006366"
                                 z3="-0.45284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.642587"
                                 y3="-0.680533"
                                 z3="-0.350992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.102534"
                                 y3="0.540374"
                                 z3="-0.821091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.752369"
                                 y3="-1.651397"
                                 z3="0.172146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.053202"
                                 y3="0.258541"
                                 z3="-0.283227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4566"
                                 y3="-1.677373"
                                 z3="-1.808471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.777981"
                                 y3="1.087854"
                                 z3="0.955449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.941956"
                                 y3="1.018326"
                                 z3="-0.623644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.267896"
                                 y3="-1.13132"
                                 z3="-1.86022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.327623"
                                 y3="-2.028789"
                                 z3="-0.325131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.869343"
                                 y3="-0.704908"
                                 z3="1.930134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.537714"
                                 y3="1.041514"
                                 z3="1.843377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.312372"
                                 y3="0.168588"
                                 z3="-1.212307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.647248"
                                 y3="-1.577326"
                                 z3="-1.130446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.913452"
                                 y3="0.583211"
                                 z3="2.584771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.869948"
                                 y3="1.486501"
                                 z3="1.052035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.332675"
                                 y3="-1.55684"
                                 z3="1.354499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.558848"
                                 y3="-0.351084"
                                 z3="0.893181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.296933"
                                 y3="-2.165704"
                                 z3="0.641312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.740092"
                                 y3="1.326093"
                                 z3="-1.236857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.165022"
                                 y3="-2.596509"
                                 z3="0.538021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.096415"
                                 y3="-0.107367"
                                 z3="-0.23084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.977566"
                                 y3="0.933164"
                                 z3="-1.150952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.166112"
                                 y3="-1.025721"
                                 z3="-2.650614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.532785"
                                 y3="-1.913501"
                                 z3="-1.879851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.889739"
                                 y3="-2.620116"
                                 z3="-1.88353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.503324"
                                 y3="-1.559898"
                                 z3="1.445599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.456198"
                                 y3="0.840378"
                                 z3="2.900306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.62239999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,18,20H,2-6,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,8,9,6,7,17,13,16,18,5,15,11,12,20,14,1,3,4,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOOO1CCCCCCC3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s1s11;s11;s2;s14;s12s15;s13s15;s14;s14;s3s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s16;s17;s18;s18;s19;s19;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5541493 0.1513799 0.1426353</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= 13861 NPrTT= 69117 LenC2= 12003 LenP2D= 37677.</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= 250 RedAO= T EigKep= 4.69D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41.</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">-1306.39713232496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.39581731634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001315008620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.73437469044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338557374102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.37254053622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.361834154221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.83434094576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.461800409539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.86962125475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035280308986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87332487744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003703622690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87352704144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202164003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87353699576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009954320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371745963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180463870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371694395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000515680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371790284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000958888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371804192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371807662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371808002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371808007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.87371808006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1306.87371808</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">1.301308612920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.472048370565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.161509886107e+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=500327048.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   939524096 MDV=   447103549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103549 LenY=   447040608</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=  31375 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523432 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=500129576.</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= 31375 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.96D+02 9.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 9.55D+01 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.38D-01 8.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.70D-04 8.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.42D-08 8.99D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.60D-12 1.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 9.82D-16 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 573 with 126 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 188.83 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">235.128 7.854 181.701 8.400 -9.257 149.673</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">345.804 22.594 374.770 10.989 -55.498 249.873</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">PT3663.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T09:29:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.69900 -18.83112 -18.78472 -18.75474 -10.05656 -9.98266 -9.96493 -9.93141 -9.92476 -9.92321 -9.91832 -9.91234 -9.90753 -9.90514 -9.89282 -9.89122 -9.89112 -9.88921 -9.88890 -9.88837 -9.17803 -7.00355 -6.99019 -6.98987 -1.03293 -0.95525 -0.93023 -0.81017 -0.76222 -0.75624 -0.73608 -0.70167 -0.67336 -0.66844 -0.66579 -0.64629 -0.58138 -0.57664 -0.55017 -0.54352 -0.53807 -0.51432 -0.49205 -0.47439 -0.46743 -0.44215 -0.43654 -0.42642 -0.41888 -0.40834 -0.40150 -0.39349 -0.38732 -0.38381 -0.38005 -0.37831 -0.36536 -0.36207 -0.35456 -0.34541 -0.34313 -0.33147 -0.32960 -0.32432 -0.32129 -0.31318 -0.29773 -0.29613 -0.29357 -0.28440 -0.27774 -0.27535 -0.26162 -0.26068 -0.25932 -0.24998 -0.22898 -0.22602 -0.21301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.07029 -0.04877 -0.04155 -0.01532 0.01835 0.06825 0.08200 0.08514 0.09146 0.09352 0.10213 0.10341 0.11004 0.11738 0.12027 0.12683 0.12818 0.13061 0.13285 0.13922 0.14936 0.15925 0.16963 0.17032 0.17255 0.18369 0.18501 0.18876 0.19074 0.19309 0.19624 0.19776 0.20239 0.21085 0.21268 0.21834 0.22184 0.22316 0.23055 0.23982 0.24080 0.25047 0.26160 0.27311 0.28558 0.28795 0.29816 0.30482 0.31043 0.31245 0.31675 0.32656 0.32968 0.33305 0.34250 0.35623 0.35930 0.36380 0.37309 0.38007 0.38314 0.38703 0.39508 0.39880 0.40804 0.41681 0.42548 0.43101 0.43981 0.44306 0.45368 0.46062 0.46557 0.47193 0.47816 0.48752 0.49202 0.49827 0.50360 0.51966 0.52463 0.54606 0.54803 0.55443 0.57628 0.59892 0.60535 0.62379 0.62813 0.64662 0.67286 0.68963 0.70382 0.71098 0.71601 0.72043 0.72590 0.74240 0.75371 0.78110 0.79317 0.81414 0.82235 0.82649 0.84919 0.86424 0.88983 0.90474 0.91330 0.92691 0.94537 0.95295 0.96174 0.97042 0.97413 0.99989 1.00922 1.01857 1.04491 1.05034 1.06733 1.08626 1.11122 1.11284 1.11769 1.12707 1.14196 1.16193 1.16821 1.17800 1.18009 1.19784 1.21383 1.21903 1.22825 1.24377 1.26676 1.29966 1.33401 1.38623 1.43332 1.44018 1.47701 1.50232 1.58343 1.69248 1.74026 5.88933 5.92155 5.93790 8.87183 22.32076 22.40698 22.50654 22.54110 22.57889 22.59975 22.60844 22.62406 22.63860 22.65911 22.67375 22.68257 22.68746 22.71115 22.74935 22.80127 41.43194 41.52063 41.54977 217.78047</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.075353 -0.457250 -0.463672 -0.211187 -0.204728 -0.440062 -0.437664 -0.401679 -0.400548 -0.384047 0.681113 -0.450676 -0.396608 0.149263 0.395200 -0.389754 -0.453141 -0.562656 -0.700999 0.216284 0.231188 0.218143 0.190369 0.197641 0.219758 0.197378 0.200713 0.201243 0.197994 0.187594 0.201209 0.233329 0.269607 0.281327 0.269738 0.239411 0.215718 0.226857 0.245808 0.369218 0.393923</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.075353 -0.088032 -0.069750 -0.211187 0.026460 -0.031550 -0.020265 -0.003589 -0.001311 0.004755 0.681113 -0.450676 -0.163278 0.149263 0.395200 -0.120147 -0.171814 -0.053507 -0.012615 0.216284</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">1.39436183e-01 -5.97034294e-01 4.74547136e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35127707e+02 7.85423770e+00 1.81701315e+02 8.40000545e+00 -9.25721396e+00 1.49672650e+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">-5.8924 -0.0020 -0.0012 -0.0010 3.0273 8.4464 19.2880 28.3376 38.1898</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">18.5261 27.1622 38.1379 53.2553 67.8069 73.7115 137.6713 149.5734 168.3955 178.2471 185.5918 208.1623 213.4113 226.4951 267.0876 286.6248 310.7866 332.6152 346.7931 378.8808 398.1762 401.9045 430.1030 446.3570 456.9465 483.3248 485.1467 499.3429 530.9112 554.0505 571.6717 610.7358 630.6349 653.1838 683.6165 732.5219 744.3455 783.7375 786.2404 813.6796 829.5829 850.0465 853.5890 866.2407 883.4922 894.4450 894.9754 920.8901 925.3127 946.0977 982.7175 989.1710 1023.3868 1034.1241 1048.4816 1053.3577 1070.5461 1072.1442 1105.2778 1111.6073 1117.8163 1143.2397 1155.6449 1180.8388 1183.3178 1210.5850 1232.0340 1249.7712 1259.0623 1261.7672 1275.9752 1283.6657 1288.9020 1300.6629 1307.8933 1329.5540 1335.6704 1341.7820 1344.2080 1350.7070 1370.8646 1373.1577 1384.5179 1387.0590 1435.0948 1456.2555 1460.2429 1463.7991 1465.9456 1470.2159 1472.8293 1478.9055 1483.9797 1554.5901 1613.3083 1682.1138 2965.0188 2966.0453 2968.2220 2969.0991 2969.8402 2994.5361 3000.4222 3014.0933 3026.3518 3027.9516 3034.1664 3035.8128 3046.5307 3093.9200 3098.7967 3106.4381 3130.8419 3157.7575 3164.4083 3458.9751 3521.2967</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.9146 4.4461 4.2747 10.4394 5.5375 4.1435 4.2703 4.8398 4.4365 4.1649 3.5368 2.6799 1.2556 1.7967 3.4472 5.4174 3.7112 2.4756 5.8145 3.1837 2.9837 4.4445 3.1229 3.7785 3.5809 3.6662 2.0380 1.7251 3.1510 1.3645 2.4618 1.6420 2.9972 4.0280 4.9133 3.4210 3.7046 2.5783 1.6222 4.7486 3.5911 1.7698 1.8858 1.8986 1.4808 1.5649 2.2896 1.9114 1.9274 1.9021 1.3572 2.4818 3.2465 2.5308 1.8170 1.4534 1.8469 1.2336 2.2406 2.4504 2.0095 2.1570 1.5666 1.4804 1.6662 1.8933 1.5217 2.2283 1.2788 1.3519 1.5483 1.9093 1.3589 1.3467 1.2911 1.3035 1.3646 1.4815 1.5873 1.6201 1.5995 1.9917 1.2884 4.0463 1.0844 1.0683 1.0893 1.0881 1.1013 1.1332 1.0826 1.1647 2.0023 7.1041 7.2257 8.8815 1.0627 1.0614 1.0610 1.0629 1.0650 1.0350 1.0819 1.0633 1.0972 1.0952 1.1003 1.1029 1.1026 1.0988 1.0997 1.1000 1.0879 1.0912 1.0946 1.0649 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0012 0.0019 0.0037 0.0174 0.0150 0.0133 0.0477 0.0638 0.0741 0.0780 0.0718 0.0684 0.0337 0.0543 0.1449 0.2622 0.2112 0.1614 0.4120 0.2693 0.2787 0.4230 0.3404 0.4435 0.4405 0.5046 0.2826 0.2534 0.5233 0.2468 0.4740 0.3609 0.7023 1.0125 1.3529 1.0815 1.2093 0.9331 0.5908 1.8523 1.4561 0.7534 0.8096 0.8394 0.6810 0.7376 1.0805 0.9550 0.9723 1.0031 0.7722 1.4307 2.0033 1.5946 1.1769 0.9502 1.2471 0.8354 1.6127 1.7840 1.4794 1.6610 1.2327 1.2162 1.3746 1.6348 1.3609 2.0506 1.1944 1.2681 1.4852 1.8537 1.3301 1.3423 1.3012 1.3576 1.4343 1.5715 1.6898 1.7415 1.7710 2.2126 1.4551 4.5866 1.3158 1.3348 1.3685 1.3737 1.3944 1.4432 1.3836 1.5009 2.5979 10.1155 11.0807 14.8063 5.5044 5.5015 5.5076 5.5207 5.5344 5.4684 5.7383 5.6914 5.9207 5.9159 5.9679 5.9887 6.0297 6.1972 6.2216 6.2541 6.2826 6.4110 6.4581 7.5067 7.7746</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1620 0.1488 0.1016 1.5060 1.3568 0.0338 1.1427 0.5316 0.6692 0.7120 0.4956 0.0676 0.0598 0.0723 0.1974 3.6430 0.5606 0.5998 8.6824 3.5169 4.2107 3.1618 0.2112 4.3062 3.9849 4.1736 19.8837 17.0128 12.7432 48.5252 12.4323 234.1026 77.9984 37.9125 5.7616 17.7150 3.8762 15.3864 3.8789 21.3548 6.1450 12.3970 23.5128 2.4177 14.8984 4.8954 0.7080 0.5658 25.8139 10.5229 0.1636 22.9188 19.7450 23.8490 0.5866 0.3081 82.6537 7.9358 70.4900 0.3696 20.8051 48.3075 37.6078 2.5823 18.6142 1.6689 4.5262 85.3450 2.2337 1.7279 13.5765 35.4952 4.0132 10.3328 1.6781 0.2409 0.2294 0.4231 2.3306 5.0816 78.8792 0.6298 30.4437 11.7288 19.9746 9.8375 2.3539 9.7012 4.3513 6.5619 15.1168 9.9260 34.0699 10.7730 2.0600 207.7822 25.6055 36.4059 35.1901 49.7855 1.4785 18.7132 18.7323 7.2739 86.7506 74.6313 3.9055 3.4056 113.5125 4.4213 36.0127 15.7379 13.9223 4.1343 2.9483 74.7335 26.6346</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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               <property>
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</module>
