<?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">000029260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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="3.4821"
                        y3="3.7585"
                        z3="1.4531"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0357"
                        y3="1.1296"
                        z3="-0.0323"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.6999"
                        y3="1.2469"
                        z3="-0.3323"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0185"
                        y3="0.2259"
                        z3="-0.4179"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.8952"
                        y3="-1.4335"
                        z3="-1.1426"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0527"
                        y3="-0.0058"
                        z3="-1.9577"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0787"
                        y3="-0.9892"
                        z3="-2.3852"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3871"
                        y3="0.7499"
                        z3="-0.1103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1470"
                        y3="-1.1626"
                        z3="0.2174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4148"
                        y3="-0.1496"
                        z3="-0.5043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8876"
                        y3="-2.0529"
                        z3="-0.1800"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7107"
                        y3="1.9573"
                        z3="0.4957"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1269"
                        y3="-1.5843"
                        z3="1.1069"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7516"
                        y3="0.1597"
                        z3="-0.2940"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9348"
                        y3="-3.3524"
                        z3="0.3059"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3289"
                        y3="0.6546"
                        z3="-0.3919"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.0572"
                        y3="2.2660"
                        z3="0.7041"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.0771"
                        y3="-2.8934"
                        z3="1.5922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0680"
                        y3="1.3758"
                        z3="0.3130"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.0564"
                        y3="-3.7694"
                        z3="1.1950"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.3754"
                        y3="1.6653"
                        z3="0.0406"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.7055"
                        y3="2.2510"
                        z3="0.0482"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.0438"
                        y3="-0.0474"
                        z3="0.2762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7012"
                        y3="-2.1250"
                        z3="-1.4062"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0494"
                        y3="0.9446"
                        z3="-2.4978"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9912"
                        y3="-0.4533"
                        z3="-2.3029"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.6388"
                        y3="-1.8610"
                        z3="-2.8860"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7310"
                        y3="-0.4956"
                        z3="-3.1166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9309"
                        y3="2.6482"
                        z3="0.8020"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8548"
                        y3="-0.9226"
                        z3="1.5619"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.5389"
                        y3="-0.5250"
                        z3="-0.5916"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.7247"
                        y3="-4.0338"
                        z3="0.0078"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4042"
                        y3="0.6594"
                        z3="-1.4857"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.5769"
                        y3="-0.3501"
                        z3="-0.0941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.8192"
                        y3="-3.2290"
                        z3="2.3121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1139"
                        y3="1.6232"
                        z3="0.4800"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.0330"
                        y3="-4.7807"
                        z3="1.5924"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.2902"
                        y3="1.8275"
                        z3="1.1240"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.1330"
                        y3="2.6317"
                        z3="-0.4216"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.7496"
                        y3="2.3967"
                        z3="1.1336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.6993"
                        y3="1.9546"
                        z3="-0.3053"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4803"
                        y3="3.2147"
                        z3="-0.4220"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.5293"
                        y3="-0.8796"
                        z3="-0.2130"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.1107"
                        y3="-0.2624"
                        z3="0.1378"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8380"
                        y3="-0.0705"
                        z3="1.3525"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.6730999999998</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/C20H22ClNO/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-8-7-14(21)13-19(17)20/h3-8,13,15H,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,18,15,13,19,14,7,6,21,16,12,17,5,11,10,9,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-12963.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=000029260.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">000029260</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 16 14 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 0 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="48">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 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">17 4 16 21 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 17 29 18 30 19 31 20 32 21 33 34 19 20 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.7231 1.4142 1.4238 1.4382 1.4711 1.471 1.5575 1.5313 1.5323 1.5518 1.5251 1.525 1.0942 1.5588 1.0979 1.0955 1.0974 1.0973 1.4214 1.3892 1.4216 1.389 1.3881 1.3882 1.3971 1.0859 1.397 1.0838 1.3955 1.085 1.3953 1.0849 1.5178 1.0964 1.0769 1.4025 1.4025 1.087 1.0877 1.0868 1.0988 1.0983 1.096 1.0957 1.0957 1.0939 1.0971 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">4 21 21 22 2 2 2 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 8 8 17 9 9 18 10 10 19 11 11 20 2 2 2 21 21 33 1 1 12 13 13 20 14 14 17 15 15 18 3 3 3 16 16 38 3 3 3 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">16 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 17 29 29 18 30 30 19 31 31 20 32 32 21 33 34 33 34 34 12 19 19 20 35 35 17 36 36 18 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">111.7916 111.3394 111.3479 109.497 110.4153 112.7544 113.9327 105.6435 105.8572 107.6838 105.8651 105.9077 112.0618 107.63 112.4509 112.4627 110.4286 110.8256 113.0224 110.1024 106.1207 106.156 110.0544 110.4184 110.4713 109.5952 109.2977 106.9455 113.0432 126.789 120.166 112.9888 126.8539 120.1532 113.7297 125.3871 120.8816 113.7626 125.3598 120.8743 118.7926 120.5806 120.6268 118.8033 123.8683 116.756 118.5815 121.106 120.3125 118.5977 121.0985 120.3034 109.3969 108.2327 116.781 103.5331 112.5623 105.317 119.5971 119.5548 120.8481 120.8536 119.6712 119.4443 120.7301 118.8831 120.3868 120.717 119.722 119.5583 111.5535 111.7161 110.4944 109.0139 108.2902 105.5412 111.9856 110.6049 110.4158 108.6011 108.441 106.6131 111.9897 110.3407 112.3874 104.5891 109.561 107.5984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">16 16 16 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 2 2 2 8 8 8 9 9 9 2 2 6 6 9 9 2 2 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 2 2 2 33 33 33 34 34 34 1 1 12 12 13 13 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">6 8 9 21 33 34 16 38 39 16 38 39 40 41 42 40 41 42 43 44 45 43 44 45 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 17 29 17 29 5 15 5 15 18 30 18 30 19 31 19 31 20 32 20 32 1 19 1 19 20 35 20 35 17 36 17 36 18 37 18 37 3 38 39 3 38 39 3 38 39 14 36 14 36 15 37 15 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">58.9573 176.8694 -60.0008 -179.7673 -67.6078 50.9341 -178.0629 59.6362 -57.5415 59.4293 -62.8716 179.9508 -62.8133 175.9016 58.1357 60.7542 -60.5308 -178.2968 -74.4041 169.5292 49.434 162.0334 45.9667 -74.1285 179.3541 57.0726 -61.9466 57.1589 -65.1226 175.8582 -56.887 -179.1685 61.8123 -179.5715 0.9286 -58.8902 121.6099 53.8842 -125.6156 -179.7952 -0.5404 58.6845 -122.0607 -53.9458 125.309 -56.9837 -178.1048 63.8001 57.1205 -64.0006 177.9043 -179.9101 58.9688 -59.1263 59.2944 -121.1715 -53.6167 125.9174 -178.0263 1.5078 -59.3406 121.3098 53.5417 -125.8078 177.9442 -1.4054 -0.1286 121.4841 -121.6151 122.5767 -115.8106 1.0901 -122.9534 -1.3407 115.56 -0.0539 -179.6113 179.4828 -0.0746 179.6261 -0.3543 0.1585 -179.8219 0.1728 179.5547 -179.1376 0.2443 -179.5372 -8.5065 -0.3306 170.7001 -179.553 0.3812 -0.0499 179.8842 179.3097 -0.4736 0.0033 -179.78 179.9607 -0.1213 -0.0589 179.8591 0.1795 178.149 -171.4848 6.4846 0.0882 -179.9907 -179.8465 0.0746 -0.1569 -179.5543 179.6282 0.2308 178.4868 -57.6718 56.6822 63.2777 -172.8808 -58.5269 -49.9399 73.9015 -171.7445 179.9152 -0.0048 -0.0029 -179.9228 0.067 179.4654 -177.907 1.4914</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17391 NPrTT= 87284 LenC2= 15217 LenP2D= 48082.</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= 282 RedAO= T EigKep= 3.74D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 20 out of a maximum of 270</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="129">0.00134 0.00256 0.00368 0.00393 0.00574 0.00870 0.01061 0.01150 0.01352 0.01441 0.01592 0.01784 0.01923 0.01970 0.02083 0.02089 0.02104 0.02110 0.02117 0.02135 0.02161 0.02191 0.02195 0.02202 0.02218 0.02312 0.02492 0.03561 0.04550 0.04715 0.04836 0.05195 0.05256 0.05705 0.05815 0.06041 0.06124 0.06988 0.07112 0.07233 0.07471 0.07477 0.07685 0.07753 0.08163 0.08753 0.09247 0.09458 0.09756 0.11095 0.11984 0.12301 0.12426 0.13235 0.14899 0.15468 0.15966 0.15981 0.15995 0.15998 0.16001 0.16004 0.16014 0.16039 0.16081 0.16106 0.16280 0.17794 0.17972 0.18195 0.19546 0.20361 0.22011 0.22451 0.22641 0.22701 0.23677 0.24540 0.24934 0.25007 0.25301 0.25683 0.25851 0.26797 0.28128 0.28220 0.28665 0.29732 0.31165 0.32093 0.33423 0.33856 0.33899 0.33962 0.33975 0.34018 0.34063 0.34097 0.34158 0.34169 0.34217 0.34303 0.34333 0.34391 0.34817 0.35094 0.35167 0.35199 0.35293 0.35383 0.35403 0.35545 0.35660 0.36130 0.37090 0.38672 0.39163 0.41400 0.42626 0.42680 0.43400 0.43833 0.45728 0.46050 0.46917 0.47095 0.47251 0.47609 0.51956</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.22752059D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106801 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="268">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 R43 R44 R45 R46 R47 R48 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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</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">0.000023 0.000004 0.004644 0.001068</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">-3.245331e-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="48">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 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">17 4 16 21 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 17 29 18 30 19 31 20 32 21 33 34 19 20 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8303 1.4586 1.4754 1.481 1.4772 1.4776 1.5804 1.5295 1.538 1.5757 1.5263 1.5263 1.1031 1.5637 1.1046 1.1036 1.1044 1.1044 1.4209 1.4056 1.422 1.407 1.4073 1.4078 1.41 1.0918 1.4169 1.0948 1.4179 1.0958 1.4173 1.0964 1.5363 1.1068 1.1084 1.4083 1.4143 1.0959 1.0938 1.0958 1.1192 1.1051 1.1198 1.1051 1.1041 1.1036 1.1046 1.1205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">4 21 21 22 2 2 2 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 8 8 17 9 9 18 10 10 19 11 11 20 2 2 2 21 21 33 1 1 12 13 13 20 14 14 17 15 15 18 3 3 3 16 16 38 3 3 3 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">16 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 17 29 29 18 30 30 19 31 31 20 32 32 21 33 34 33 34 34 12 19 19 20 35 35 17 36 36 18 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">116.6039 112.7167 113.1827 111.7155 114.0064 108.691 114.1956 105.8444 106.8814 106.6647 106.1002 106.8037 111.0118 107.5037 112.5172 112.5192 110.0332 108.0312 109.1282 111.1812 110.3058 108.0934 109.5904 109.0806 109.016 110.6612 110.5754 107.8731 113.4404 125.1345 121.4187 113.1364 126.3749 120.4709 113.3155 126.9002 119.773 113.4279 126.4126 120.1462 117.4679 120.2679 122.264 119.3146 120.0442 120.6103 119.8903 120.5462 119.5628 119.5158 120.2225 120.2562 105.9204 110.7352 110.5285 109.3747 111.6134 108.6595 118.7015 118.6119 122.6865 120.3374 119.8229 119.8373 118.7616 120.9118 120.3265 120.1903 119.9102 119.892 111.5112 112.7002 108.6573 109.1842 107.6996 106.8598 113.5406 109.5251 109.7768 107.8081 108.0924 107.9302 110.5838 109.5148 112.9726 107.5939 107.9696 108.0295</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">16 16 16 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 2 2 2 8 8 8 9 9 9 2 2 6 6 9 9 2 2 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 2 2 2 33 33 33 34 34 34 1 1 12 12 13 13 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">6 8 9 21 33 34 16 38 39 16 38 39 40 41 42 40 41 42 43 44 45 43 44 45 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 17 29 17 29 5 15 5 15 18 30 18 30 19 31 19 31 20 32 20 32 1 19 1 19 20 35 20 35 17 36 17 36 18 37 18 37 3 38 39 3 38 39 3 38 39 14 36 14 36 15 37 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">44.54 162.3271 -78.7322 166.0677 -75.4522 45.0157 -155.1761 81.6119 -36.6216 76.826 -46.386 -164.6195 -64.9676 174.4728 56.1382 63.7957 -56.7638 -175.0985 -56.8349 -175.2372 64.3057 174.6486 56.2463 -64.2108 176.2077 54.6643 -62.6322 56.7974 -64.7461 177.9575 -56.6338 -178.1773 64.5262 177.7969 -3.1156 -59.3514 119.7361 54.23 -126.6825 -175.3214 3.141 57.6321 -123.9055 -55.2397 123.2227 -57.5877 -178.8796 63.5584 56.8797 -64.4123 178.0257 179.8748 58.5829 -58.9792 59.6124 -119.1518 -54.3748 126.861 -178.8098 2.426 -60.2608 121.0727 53.2543 -125.4123 177.6881 -0.9785 0.3785 120.7126 -119.8212 120.0239 -119.642 -0.1758 -120.0737 0.2603 119.7266 0.2094 179.0709 -178.9162 -0.0547 -179.3151 0.8647 -0.2961 179.8837 1.5622 -179.6787 -177.0014 1.7577 -179.8414 -1.8513 -1.482 176.5082 179.0983 -1.2025 0.4058 -179.895 177.899 -1.246 -0.6861 -179.8312 -179.5642 0.3097 0.2522 -179.8739 0.1606 179.5898 -177.8179 1.6113 -0.3926 179.4765 179.9052 -0.2256 -0.6291 -179.63 178.5158 -0.4852 176.9365 -57.8712 57.8109 57.5578 -177.25 -61.5678 -62.7155 62.4768 178.1589 179.9047 0.0348 0.0307 -179.8393 0.8983 179.8994 -178.5308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.4821"
                                 y3="3.7585"
                                 z3="1.4531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0357"
                                 y3="1.1296"
                                 z3="-0.0323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.6999"
                                 y3="1.2469"
                                 z3="-0.3323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.0185"
                                 y3="0.2259"
                                 z3="-0.4179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.8952"
                                 y3="-1.4335"
                                 z3="-1.1426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.0527"
                                 y3="-0.0058"
                                 z3="-1.9577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0787"
                                 y3="-0.9892"
                                 z3="-2.3852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3871"
                                 y3="0.7499"
                                 z3="-0.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1470"
                                 y3="-1.1626"
                                 z3="0.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4148"
                                 y3="-0.1496"
                                 z3="-0.5043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8876"
                                 y3="-2.0529"
                                 z3="-0.1800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7107"
                                 y3="1.9573"
                                 z3="0.4957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1269"
                                 y3="-1.5843"
                                 z3="1.1069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7516"
                                 y3="0.1597"
                                 z3="-0.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9348"
                                 y3="-3.3524"
                                 z3="0.3059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3289"
                                 y3="0.6546"
                                 z3="-0.3919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.0572"
                                 y3="2.2660"
                                 z3="0.7041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.0771"
                                 y3="-2.8934"
                                 z3="1.5922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.0680"
                                 y3="1.3758"
                                 z3="0.3130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.0564"
                                 y3="-3.7694"
                                 z3="1.1950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.3754"
                                 y3="1.6653"
                                 z3="0.0406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.7055"
                                 y3="2.2510"
                                 z3="0.0482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.0438"
                                 y3="-0.0474"
                                 z3="0.2762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.7012"
                                 y3="-2.1250"
                                 z3="-1.4062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0494"
                                 y3="0.9446"
                                 z3="-2.4978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9912"
                                 y3="-0.4533"
                                 z3="-2.3029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.6388"
                                 y3="-1.8610"
                                 z3="-2.8860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.7310"
                                 y3="-0.4956"
                                 z3="-3.1166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.9309"
                                 y3="2.6482"
                                 z3="0.8020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8548"
                                 y3="-0.9226"
                                 z3="1.5619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.5389"
                                 y3="-0.5250"
                                 z3="-0.5916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7247"
                                 y3="-4.0338"
                                 z3="0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.4042"
                                 y3="0.6594"
                                 z3="-1.4857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.5769"
                                 y3="-0.3501"
                                 z3="-0.0941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.8192"
                                 y3="-3.2290"
                                 z3="2.3121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.1139"
                                 y3="1.6232"
                                 z3="0.4800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.0330"
                                 y3="-4.7807"
                                 z3="1.5924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.2902"
                                 y3="1.8275"
                                 z3="1.1240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.1330"
                                 y3="2.6317"
                                 z3="-0.4216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.7496"
                                 y3="2.3967"
                                 z3="1.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.6993"
                                 y3="1.9546"
                                 z3="-0.3053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.4803"
                                 y3="3.2147"
                                 z3="-0.4220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.5293"
                                 y3="-0.8796"
                                 z3="-0.2130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.1107"
                                 y3="-0.2624"
                                 z3="0.1378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.8380"
                                 y3="-0.0705"
                                 z3="1.3525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.6730999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClNO/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-8-7-14(21)13-19(17)20/h3-8,13,15H,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,18,15,13,19,14,7,6,21,16,12,17,5,11,10,9,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.433971 0.000000 8.743049 3.678331 0.000000 5.313577 1.414234 4.792210 0.000000 6.017705 4.048756 7.164948 2.634587 0.000000 6.188564 2.441841 5.080123 1.557510 2.548927 0.000000 6.561214 3.807380 6.527385 2.559411 1.551815 1.558813 0.000000 3.985589 2.453613 6.111290 1.531308 2.468004 2.461096 2.880061 0.000000 6.238152 2.471097 5.180421 1.532335 2.468515 2.465388 2.882002 2.473561 0.000000 4.499310 3.710133 7.252500 2.463618 1.525061 2.867334 2.455173 1.421444 2.847778 0.000000 6.570450 3.721452 6.490919 2.463847 1.524963 2.869669 2.455786 2.847814 1.421604 2.461719 0.000000 2.701628 2.916605 6.502772 2.612000 3.770357 3.603125 4.169037 1.389161 3.641741 2.436141 4.149189 0.000000 7.064577 2.944715 4.780515 2.613501 3.770422 3.610726 4.172958 3.640091 1.388973 4.147043 2.435961 4.579134 0.000000 4.009532 4.891568 8.521228 3.772716 2.589330 4.155477 3.582943 2.443960 4.148384 1.388138 3.620924 2.832007 5.366919 0.000000 7.640007 4.907706 7.301418 3.773181 2.588957 4.159179 3.584333 4.148091 2.444043 3.620049 1.388174 5.369447 2.831675 4.541926 0.000000 6.841487 1.423834 2.444588 2.349980 4.771450 2.840589 4.276337 3.727873 2.904161 4.812698 4.209671 4.336269 2.950234 6.101393 5.214855 0.000000 1.723107 4.311093 7.892103 3.857567 4.294979 4.681638 4.904545 2.398133 4.717952 2.776334 4.913420 1.397064 5.700329 2.432056 6.019100 5.727818 0.000000 8.065570 4.338807 5.828419 3.858908 4.294765 4.689288 4.908479 4.716399 2.398089 4.910918 2.776181 5.701178 1.397047 6.016271 2.431664 4.253464 6.670874 0.000000 2.705618 5.121289 8.792559 4.307664 3.838228 4.903577 4.670056 2.785347 4.921264 2.393302 4.702550 2.434827 6.031538 1.395513 5.672113 6.475905 1.402545 6.806943 0.000000 8.322072 5.144463 7.004142 4.308747 3.837909 4.909604 4.672879 4.920526 2.785555 4.700787 2.393352 6.033801 2.434829 5.670609 1.395301 5.220564 6.808931 1.402488 6.652945 0.000000 7.307664 2.401351 1.438198 3.681151 6.227499 4.222098 5.724498 4.852024 4.295444 6.092388 5.660993 5.114762 4.093000 7.291976 6.620085 1.517805 6.494568 5.335859 7.454007 6.471813 0.000000 9.415853 4.803233 1.471132 6.054771 8.530193 6.408660 7.902259 7.251441 6.525199 8.485718 7.876839 7.435492 6.065802 9.691614 8.692415 3.760799 8.787226 7.090196 9.816180 8.335028 2.402596 0.000000 9.410682 4.188719 1.470970 5.080365 7.216924 5.468374 6.742036 6.491652 5.022527 7.500023 6.277870 7.049133 4.288849 8.816296 6.831366 2.882680 8.435705 5.056311 9.222351 6.290599 2.402583 2.402597 0.000000 6.587942 5.142416 8.203612 3.728302 1.094209 3.518398 2.209296 3.416323 3.416802 2.190355 2.190413 4.611235 4.611115 2.749579 2.749176 5.835828 4.884771 4.884301 4.132722 4.132148 7.306481 9.588392 8.193407 0.000000 5.942312 2.700066 5.228444 2.201619 3.301349 1.097904 2.193563 2.743630 3.442554 3.281224 3.880694 3.570227 4.557727 4.379393 5.206618 3.189863 4.587496 5.720782 4.922974 5.989137 4.323441 6.427104 5.883862 4.200724 0.000000 7.201195 2.768244 4.530828 2.227259 3.261655 1.095537 2.139731 3.451304 2.750944 3.863681 3.255044 4.576398 3.595040 5.187061 4.349723 2.582403 5.729414 4.597094 5.981977 4.909753 3.957887 5.921616 4.820796 4.151201 1.753556 0.000000 7.647936 4.459960 6.684470 3.298289 2.191059 2.186705 1.097428 3.883460 3.276635 3.428638 2.724181 5.211936 4.374644 4.526722 3.535550 4.621258 5.980770 4.905552 5.698236 4.558493 6.092092 8.109761 6.751340 2.552058 2.893006 2.231261 0.000000 6.484279 4.450709 7.221157 3.296103 2.191642 2.182782 1.097307 3.272213 3.884241 2.722390 3.429304 4.366445 5.214481 3.532607 4.528658 5.022921 4.897243 5.983951 4.552567 5.701093 6.380652 8.535883 7.590118 2.553762 2.298884 2.841526 1.763631 0.000000 2.857502 2.621015 5.912376 2.873509 4.622945 3.953116 4.838467 2.154983 4.003226 3.425794 4.802764 1.085933 4.716096 3.917933 6.021074 4.003265 2.162594 5.946916 3.420456 6.504983 4.482192 6.690873 6.575695 5.549193 3.816802 4.791052 5.832628 5.087147 0.000000 7.099791 2.724688 4.048372 2.934392 4.651649 4.059023 4.918278 4.012907 2.186747 4.805850 3.439848 4.705677 1.083841 6.003954 3.906831 2.555321 5.918677 2.118912 6.474716 3.387201 3.365086 5.214491 3.548059 5.568889 4.857322 3.987822 5.184829 5.910047 4.592187 0.000000 4.862715 5.841805 9.410754 4.622112 2.849232 4.818567 3.924980 3.433783 4.797778 2.158784 3.979433 3.916982 6.009019 1.084998 4.667894 6.971228 3.415253 6.474392 2.157102 5.902106 8.236093 10.633120 9.633759 2.569186 5.094010 5.789274 4.718045 3.776346 5.002897 6.758332 0.000000 8.117714 5.855093 8.323277 4.622230 2.848517 4.821527 3.925984 4.797052 3.433800 3.978127 2.158696 6.010950 3.916592 4.667424 1.084948 6.210679 6.476718 3.414809 5.903217 2.156773 7.647996 9.731815 7.859772 2.568359 5.819719 5.053259 3.778137 4.720252 6.775692 4.990753 4.537695 0.000000 7.272516 2.050915 2.635475 2.649469 4.794037 2.488941 3.956965 4.034089 3.363805 4.984013 4.460647 4.747936 3.658860 6.289970 5.518450 1.096399 6.099449 4.884368 6.755585 5.684416 2.069941 3.972986 3.251361 5.815867 2.669427 1.975471 4.192029 4.592792 4.506860 3.477417 7.099919 6.426856 0.000000 7.482373 2.137435 2.667260 2.642354 4.719405 3.156443 4.361307 4.113825 2.581008 5.012538 3.861304 4.904638 2.251255 6.352147 4.637439 1.076852 6.262921 3.400203 6.877438 4.439179 2.172000 4.071131 2.512836 5.721033 3.788334 2.721009 4.518656 5.264473 4.700793 1.895131 7.135314 5.664256 1.727850 0.000000 8.812878 5.010736 5.943481 4.757284 5.381035 5.633891 5.956438 5.655089 3.384380 5.944878 3.862711 6.531249 2.153329 7.022027 3.409484 4.759597 7.520636 1.087012 7.736906 2.155785 5.615661 7.089356 4.966439 5.956390 6.636697 5.448699 5.910451 7.038905 6.662202 2.425603 7.494566 4.303107 5.466733 3.827790 0.000000 2.858181 6.190612 9.854547 5.394460 4.726127 5.940520 5.596145 3.873002 5.958751 3.375916 5.640117 3.419596 7.044760 2.144008 6.500137 7.556035 2.166432 7.743717 1.087659 7.504889 8.500768 10.846198 10.296179 4.840235 5.914131 7.023434 6.595159 5.372975 4.318773 7.497625 2.468545 6.611452 7.830371 7.960647 8.658424 0.000000 9.235436 6.211015 7.862340 5.395142 4.733068 5.950065 5.606483 5.958474 3.872243 5.642248 3.380799 7.045842 3.413107 6.503019 2.152152 6.225037 7.745605 2.156860 7.507167 1.086831 7.425001 9.165512 7.017452 4.849762 7.036731 5.900669 5.388138 6.606698 7.532755 4.266711 6.616881 2.481597 6.685206 5.380142 2.473106 8.290835 0.000000 7.049902 2.628091 2.108355 3.955578 6.531460 4.831073 6.271808 4.955992 4.431967 6.253584 5.849097 5.041886 4.039869 7.374227 6.734336 2.144235 6.376369 5.234875 7.416526 6.464348 1.098783 2.677755 2.703540 7.610588 5.004985 4.714986 6.717304 6.970791 4.312182 3.132919 8.352984 7.794226 2.993324 2.595093 5.398483 8.431214 7.382212 0.000000 6.967333 2.608932 2.093041 3.935479 6.506035 4.336388 5.891100 4.906056 4.870444 6.206493 6.178112 4.975709 4.912780 7.316063 7.272256 2.134569 6.302342 6.229675 7.346518 7.283745 1.098324 2.642612 3.363875 7.591674 4.157473 4.200455 6.362711 6.379775 4.244143 4.266277 8.297693 8.258966 2.356571 3.050842 6.599014 8.357112 8.283107 1.749380 0.000000 9.337069 5.018537 2.138404 6.321790 8.848417 6.912511 8.394757 7.429113 6.700535 8.707686 8.097957 7.500404 6.100691 9.864837 8.855419 4.130769 8.818236 7.073028 9.904589 8.392680 2.714115 1.096023 2.684569 9.915260 6.994574 6.524906 8.665844 9.076837 6.693451 5.135237 10.833553 9.923906 4.590277 4.372434 6.963146 10.910597 9.187224 2.524427 3.052944 0.000000 10.488419 5.729879 2.121124 6.901751 9.276083 7.123966 8.572586 8.177970 7.274805 9.355965 8.581189 8.448059 6.750538 10.603919 9.317580 4.560471 9.813519 7.662424 10.800558 8.896246 3.354348 1.095652 2.662109 10.306528 7.167434 6.509285 8.664094 9.218289 7.741263 5.935815 11.512060 10.340345 4.638833 4.727624 7.585240 11.843911 9.664631 3.698786 3.631871 1.779836 0.000000 9.172586 4.924833 2.118799 6.226090 8.747744 6.495293 8.034140 7.302984 6.929190 8.582418 8.267788 7.357561 6.657329 9.725091 9.209243 4.060337 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                  </module>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  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="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="282">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4278 -2.8252 -1.0543</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3364</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.2827 -143.0296 -143.8990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0529 -10.5285 -1.4999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7877 -3.9592 -4.8286 -9.0529 -10.5285 -1.4999</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.8192 -122.3347 -31.0349 -25.3496 -43.0821 6.1947 -8.8390 -37.1264 -4.5479 1.4140</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6579.2954 -3638.3810 -1073.1818 -314.5488 -199.2199 -348.2303 -196.3607 -103.5958 -118.0310 -1818.4318 -1445.3317 -794.2334 -27.9973 -61.0099 -52.5508</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.128614"
                                 y3="4.015773"
                                 z3="1.344775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.079207"
                                 y3="0.933659"
                                 z3="-0.02764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.779025"
                                 y3="1.448727"
                                 z3="-0.209376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.027121"
                                 y3="0.028747"
                                 z3="-0.476692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.017255"
                                 y3="-1.49508"
                                 z3="-1.135164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.030329"
                                 y3="-0.238365"
                                 z3="-2.034354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.186911"
                                 y3="-1.13845"
                                 z3="-2.426007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.329882"
                                 y3="0.661403"
                                 z3="-0.164294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.041803"
                                 y3="-1.34626"
                                 z3="0.21228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.432375"
                                 y3="-0.162545"
                                 z3="-0.517349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.053717"
                                 y3="-2.171228"
                                 z3="-0.163532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.518028"
                                 y3="1.936084"
                                 z3="0.397297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.98679"
                                 y3="-1.799071"
                                 z3="1.151282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.745174"
                                 y3="0.298149"
                                 z3="-0.305531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.18134"
                                 y3="-3.465664"
                                 z3="0.374947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.854243"
                                 y3="-3.100032"
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                           <atom elementType="C"
                                 id="a19"
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                                 y3="1.577384"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="0.21877"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.387004"
                                 y3="1.528625"
                                 z3="0.290004">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.59623"
                                 y3="2.612476"
                                 z3="0.190558">
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                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.444567"
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                                 x3="2.882149"
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                                 id="a25"
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                                 id="a26"
                                 x3="-0.977096"
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                                 z3="-2.314794">
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                           <atom elementType="H"
                                 id="a27"
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                                 id="a32"
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                                 id="a36"
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                                 id="a39"
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                                 id="a40"
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                                 z3="1.296409">
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                                 id="a41"
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                                 z3="-0.289691">
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                           </atom>
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                                 id="a42"
                                 x3="-5.112298"
                                 y3="3.54409"
                                 z3="-0.151553">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.86501"
                                 y3="-0.681357"
                                 z3="-0.266154">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.442903"
                                 y3="0.142444"
                                 z3="-0.346772">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.577341"
                                 y3="0.02425"
                                 z3="1.22757">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.6730999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClNO/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-8-7-14(21)13-19(17)20/h3-8,13,15H,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,18,15,13,19,14,7,6,21,16,12,17,5,11,10,9,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.921648 5.577071 6.737515 6.398149 2.171059 3.922320 3.556707 6.253218 2.681333 2.445413 4.749715 4.882631 4.161050 3.873391 7.300991 7.073625 0.000000 7.525131 2.133649 2.801295 2.683489 4.862426 3.030611 4.357677 4.159350 2.918308 5.116036 4.164225 4.885509 2.803649 6.464381 5.037137 1.108409 6.275117 3.988693 6.970512 4.959523 2.200773 4.240543 2.902072 5.890777 3.521903 2.465611 4.556193 5.209579 4.603600 2.357225 7.284018 6.041693 1.799591 0.000000 8.901679 5.060017 6.425897 4.801015 5.435581 5.722027 6.055276 5.674702 3.430551 5.973801 3.917776 6.546663 2.180146 7.070564 3.445751 5.214800 7.541256 1.095855 7.796464 2.177894 5.720864 7.616283 5.782645 6.022129 6.707024 5.509381 6.023813 7.135792 6.656982 2.519530 7.558800 4.351862 6.150449 4.444261 0.000000 2.913422 6.156466 9.788319 5.436344 4.806758 5.998728 5.667953 3.913165 6.006144 3.442057 5.719869 3.456851 7.076615 2.190961 6.611100 7.574833 2.176058 7.811913 1.093801 7.612488 8.373509 10.594658 10.574241 4.938335 5.920092 7.087106 6.668194 5.408093 4.364769 7.510861 2.520517 6.739601 7.791573 8.061342 8.727604 0.000000 9.393013 6.285883 8.396728 5.446094 4.792518 6.032173 5.699284 5.997860 3.915944 5.687094 3.433811 7.104642 3.447144 6.582502 2.181335 6.690769 7.811356 2.178429 7.608408 1.095791 7.589315 9.712087 7.865819 4.916422 7.115448 5.978184 5.474709 6.692713 7.575963 4.354467 6.707231 2.516151 7.430722 5.925705 2.505607 8.413149 0.000000 7.010942 2.620306 2.173839 3.919256 6.450154 4.915722 6.307219 4.892369 4.279764 6.172017 5.701549 4.958019 3.783448 7.283889 6.532997 2.177872 6.290422 4.950086 7.342575 6.214622 1.119238 2.946133 2.683188 7.528344 5.133814 4.745966 6.774429 7.059928 4.231987 2.773468 8.268234 7.611674 3.093741 2.553382 5.074121 8.348337 7.124420 0.000000 6.443600 2.591320 2.112346 4.030283 6.657057 4.728516 6.248649 4.808399 4.953650 6.186783 6.299440 4.623849 4.929494 7.198367 7.387416 2.148029 5.917238 6.264087 7.091179 7.369292 1.105129 2.539103 3.394427 7.759238 4.548362 4.680630 6.845317 6.765198 3.737648 4.115373 8.238050 8.400744 2.483379 3.088710 6.590755 8.059914 8.374144 1.786473 0.000000 8.982091 5.166681 2.181111 6.559406 9.155428 7.240965 8.757354 7.512417 7.077788 8.857165 8.491575 7.366731 6.549480 9.926255 9.318592 4.305492 8.633388 7.595135 9.833653 8.918349 2.822269 1.119763 2.792885 10.248508 7.201651 6.896684 9.156565 9.398798 6.444963 5.509086 10.950302 10.398521 4.678405 4.721617 7.516637 10.788340 9.756864 2.882288 2.893509 0.000000 9.963190 5.748122 2.120039 7.032125 9.546965 7.337249 8.867507 8.142167 7.635200 9.423260 8.984092 8.159627 7.236799 10.576933 9.848969 4.561025 9.478273 8.291529 10.610156 9.534808 3.410707 1.105116 2.670130 10.622055 7.209853 6.808799 9.134181 9.447167 7.308703 6.300735 11.560987 10.891251 4.565543 4.887776 8.281686 11.602954 10.383110 3.926775 3.573043 1.797792 0.000000 8.388928 4.805780 2.122489 6.190506 8.785855 6.608956 8.171863 7.057742 7.053921 8.413979 8.407421 6.844570 6.875067 9.434758 9.435238 3.929416 8.079181 8.105057 9.293832 9.297971 2.689555 1.104144 3.399137 9.882183 6.316170 6.329192 8.636460 8.637676 5.909804 5.964431 10.467904 10.463638 3.901449 4.627853 8.257611 10.229710 10.244242 3.332104 2.303720 1.800256 1.786537 0.000000 9.410428 4.122800 2.132575 4.894256 6.984475 5.166906 6.442022 6.339564 4.892271 7.320116 6.104226 6.930681 4.277733 8.665810 6.687430 2.824793 8.335822 5.078345 9.126432 6.235895 2.716217 3.404792 1.103603 7.960915 5.570036 4.394917 6.439886 7.299172 6.467015 3.560323 9.481390 7.702319 3.254955 2.228339 5.077767 10.209802 6.995888 2.937468 3.767038 3.819841 3.661790 4.234228 0.000000 10.463172 5.431124 2.119845 6.418105 8.653169 6.641842 8.011116 7.792228 6.595670 8.882156 7.847673 8.194340 5.981874 10.189351 8.465719 4.062967 9.597410 6.776661 10.520713 7.982223 3.415480 2.665828 1.104552 9.654545 6.847550 5.874660 8.032891 8.777637 7.565878 5.154718 11.059876 9.483839 4.263899 3.804933 6.658183 11.586555 8.706304 3.733960 4.215817 3.107641 2.411548 3.657843 1.781824 0.000000 9.578081 4.757708 2.175145 5.805986 8.097454 6.440377 7.775320 7.074813 5.792347 8.199706 7.122234 7.395182 4.939987 9.451704 7.654164 3.698764 8.763870 5.682342 9.712057 7.018822 2.817756 2.788309 1.120515 9.112620 6.784401 5.855039 7.917284 8.635284 6.752305 3.964520 10.346243 8.726375 4.339119 3.431988 5.436103 10.754286 7.719873 2.572853 3.720753 2.671327 3.114511 3.808873 1.799030 1.800478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2665402 0.1706546 0.1206703</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= 267 269 269 269 269 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 17391 NPrTT= 87284 LenC2= 15113 LenP2D= 47406.</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= 282 RedAO= T EigKep= 3.98D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 266 266 267 268 269 MxSgAt= 45 MxSgA2= 45.</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">-1363.62763016268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.74831589537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120685732693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.98023461271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231918717341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.97674792091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003486691805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00114193319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024394012282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00385916463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002717231442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00393416207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074997440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00395923956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025077492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384725462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111984946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384683118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000423438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384785025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001019066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384825112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384828774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384828936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384828954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.00384828955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1364.00384829</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.359435782090e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.318035701445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.533311862315e+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=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 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">-5.61730426e-01 -1.11152024e+00 -4.14777169e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">17 8 7 6 6 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011506249 0.039898357 0.020141960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003051147 0.016304973 0.026286852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021927668 -0.007574379 -0.007744283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013871143 -0.011618901 -0.007673625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422731 0.004608397 0.006557920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009145583 -0.010439436 -0.017206675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910548 0.003487964 -0.008132812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002441675 -0.011662151 -0.003205887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014822828 0.003293070 -0.008007643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015006207 -0.012163464 -0.003982096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068529 0.013256707 -0.008180197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012002382 0.006780771 0.001958259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623185 -0.000277240 0.015609451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279100 -0.001678666 -0.001674898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004080400 -0.003848416 -0.002346507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026237693 0.022811637 -0.034059747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001495038 -0.031406510 -0.015676475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971127 -0.010831167 0.006355914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013160583 0.008404248 0.004448316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007250444 -0.011207644 0.007010606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019489062 0.008797067 0.007375757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000331928 0.001814060 -0.010782572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009195421 -0.005563150 -0.010853346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003944852 -0.003547835 -0.001547702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167601 0.006348701 0.002625772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006330545 -0.000350138 0.004754820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000392343 -0.005389610 -0.000965605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459407 0.001029437 -0.002145585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004601108 0.002706199 0.001171600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003069621 0.006506780 -0.001227314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004806352 -0.004308929 -0.001757451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006104728 -0.003725213 -0.002189342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002120888 -0.002926778 -0.009652075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002537108 -0.010935156 0.009473838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004225694 -0.001957950 0.003857780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004313018 0.003661783 0.002130473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185087 -0.005917589 0.002518710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001290081 0.001480074 0.016821321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067500 0.003828093 -0.003703229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800155 0.003498791 0.014165102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004566124 -0.003299768 -0.001249310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003221665 0.005222941 -0.001891318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005822106 -0.003836882 -0.001285877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005630672 0.002224109 -0.000566725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423584 -0.001497191 0.014443846</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039898357</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009871007</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03530387391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531916125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015287343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531907160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531925524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531926306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531926627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531926644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531926644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1364.03531927</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.358070380893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.246002868570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.498244146110e+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=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="282">-100.692839 -18.768191 -13.992896 -9.974490 -9.959972 -9.941784 -9.922870 -9.920187 -9.916943 -9.916373 -9.914441 -9.914401 -9.913600 -9.912787 -9.911934 -9.911600 -9.910057 -9.909054 -9.907524 -9.907135 -9.907005 -9.906754 -9.906224 -9.171873 -6.997546 -6.983950 -6.983633 -0.940761 -0.837628 -0.819098 -0.794051 -0.764494 -0.736246 -0.713954 -0.680838 -0.676345 -0.675253 -0.664531 -0.643451 -0.638017 -0.593461 -0.579646 -0.552291 -0.546261 -0.538571 -0.531744 -0.518600 -0.482612 -0.471834 -0.466284 -0.436037 -0.431108 -0.429004 -0.418269 -0.411862 -0.405853 -0.404387 -0.401056 -0.394055 -0.391915 -0.384664 -0.376784 -0.373230 -0.355645 -0.351862 -0.348279 -0.342645 -0.336542 -0.330814 -0.327434 -0.325064 -0.323210 -0.314011 -0.312600 -0.309376 -0.303491 -0.295875 -0.280019 -0.275391 -0.263127 -0.258767 -0.230109 -0.224380 -0.219852 -0.212885 -0.205030 -0.163353 -0.048021 -0.044882 -0.031464 -0.027399 -0.006235 0.042770 0.065630 0.080201 0.085122 0.089396 0.098109 0.101466 0.104435 0.106740 0.110012 0.115674 0.116313 0.120455 0.127361 0.131439 0.133389 0.137344 0.143066 0.147362 0.151656 0.156862 0.159646 0.167506 0.172208 0.177732 0.183797 0.187085 0.189794 0.190690 0.199525 0.202567 0.206776 0.209798 0.218238 0.225952 0.227200 0.231258 0.239310 0.246907 0.247450 0.255704 0.261706 0.263764 0.272573 0.275840 0.279036 0.287244 0.294410 0.295510 0.303384 0.308103 0.309727 0.320627 0.327599 0.331562 0.332816 0.336780 0.342282 0.344732 0.352884 0.353296 0.362911 0.370050 0.370835 0.374210 0.378716 0.382096 0.386474 0.388808 0.393537 0.404957 0.411464 0.413351 0.420435 0.426734 0.430694 0.440564 0.446704 0.453036 0.460453 0.465363 0.469475 0.475432 0.484192 0.494231 0.505370 0.514277 0.520228 0.527582 0.547298 0.553639 0.555382 0.575238 0.586224 0.589176 0.598319 0.619060 0.630121 0.632337 0.636209 0.647009 0.665479 0.676027 0.683826 0.694831 0.706535 0.710711 0.713101 0.736044 0.741420 0.768877 0.788328 0.793383 0.810316 0.838866 0.848332 0.874871 0.898406 0.906230 0.921609 0.923289 0.929963 0.931757 0.950801 0.956878 0.960811 0.973859 0.993724 1.001104 1.012406 1.012780 1.032373 1.046447 1.066220 1.071792 1.072477 1.087452 1.100274 1.117024 1.124832 1.133327 1.138250 1.155671 1.163598 1.173685 1.183621 1.205178 1.223199 1.241504 1.255242 1.263700 1.274453 1.287036 1.304612 1.344796 1.368205 1.381813 1.394520 1.457352 1.494365 1.500586 1.625652 1.892240 5.886143 5.918262 5.921654 8.827360 22.278063 22.398265 22.500384 22.511707 22.555627 22.562453 22.583689 22.585672 22.591993 22.600726 22.645912 22.654297 22.673033 22.697637 22.702379 22.709128 22.719497 22.762754 22.806065 22.817686 31.515889 41.622333 217.731170</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">137.016892 29.116593 22.050452 15.958130 15.956502 15.958073 15.956208 15.957536 15.952096 15.952716 15.954869 15.953181 15.954805 15.957741 15.952097 15.957916 15.953380 15.957971 15.954667 15.955799 15.957025 15.955972 15.954588 21.398083 20.479174 20.497438 20.497459 2.430855 1.750009 1.494922 1.875524 1.812990 1.915241 1.585950 1.607933 1.591684 1.573933 1.871723 1.702528 1.418341 1.573445 1.527113 1.459764 1.504168 1.582741 1.463182 1.423429 1.505304 1.183760 1.315006 1.157149 1.155989 1.261487 1.268094 1.237924 1.403610 1.309751 1.325839 1.122589 1.302346 1.315663 1.271360 1.325942 1.417656 1.465609 1.178348 1.205787 1.190472 1.326239 1.315508 1.169799 1.258591 1.339560 1.335453 1.330238 1.357942 1.489676 1.524239 1.779326 2.051339 2.276179 1.247097 1.212776 1.386845 2.103193 1.606156 1.672513 1.455365 1.474002 1.461934 1.569835 2.643029 1.962193 1.162438 1.185222 1.707883 1.256531 1.241028 1.437991 1.273371 1.604165 1.196643 1.303129 1.262714 1.302120 1.275055 1.316210 1.358068 1.258530 1.273373 1.146613 1.372879 1.345538 1.356227 1.358893 1.270842 1.448370 1.389864 1.253791 1.349462 1.403186 1.384687 1.477243 1.292178 1.460994 1.517858 1.371598 1.346453 1.465919 1.238840 1.311502 1.342438 1.273859 1.519537 1.445952 1.639973 1.305175 1.547362 1.290713 1.436587 1.647679 1.342515 1.389432 1.607788 1.768032 1.464830 1.762902 1.262543 1.716591 1.651211 2.018219 1.608572 1.994825 1.925395 1.923654 2.033245 1.924052 2.165035 1.981023 1.953930 1.967980 1.910713 1.817922 1.744278 2.242632 1.940525 1.751776 2.200377 1.879940 2.240717 2.052934 2.088773 2.272934 2.030736 2.205808 1.841974 1.928667 1.961391 1.971184 1.853515 1.986615 2.113570 2.064644 2.164544 2.392502 2.161476 2.217403 2.574117 2.547945 2.933322 2.309275 3.002802 2.193341 2.360970 2.003132 2.251265 2.327005 2.349583 2.593886 2.538206 2.225299 2.577720 2.521730 2.514256 2.768939 2.379395 2.586543 2.894385 2.759782 2.701278 2.823780 2.915862 3.063612 2.922969 2.883078 3.052507 2.954061 2.903029 2.895914 2.986392 2.770126 2.720885 2.940049 2.745023 2.728407 2.946821 2.925480 2.817374 2.850569 2.767687 2.802207 2.623847 2.782564 2.826660 2.985288 2.718905 2.760486 2.821493 2.697680 2.752198 2.947373 2.942507 2.943622 2.963548 2.818101 3.030917 2.884825 2.994409 3.069568 3.351431 3.023686 3.256323 3.261046 3.522351 5.491008 16.519450 16.515193 16.580133 34.867553 57.411028 57.406257 57.406588 57.402615 57.397908 57.406938 57.405594 57.406287 57.398343 57.407302 57.385728 57.388918 57.391094 57.396542 57.398623 57.399769 57.400903 57.395535 57.402974 57.393556 80.072512 105.838621 561.933205</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.358070380893D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11125.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 09:16:12 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl O N C C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.015391 -0.270050 -0.043135 0.051323 -0.585253 -0.526308 -0.458985 0.345196 0.247549 0.400212 0.391760 -0.429908 -0.376398 -0.486431 -0.491277 -0.340622 -0.176176 -0.284460 -0.204992 -0.241488 -0.430263 -0.632137 -0.653881 0.248847 0.254129 0.242416 0.235868 0.238459 0.297848 0.266069 0.255274 0.253141 0.222718 0.242709 0.231530 0.249492 0.230520 0.186228 0.240511 0.194846 0.228978 0.231441 0.238545 0.224608 0.196937</array>
                     </list>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  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="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">0.74383 1.22403 0.97456 1.01034 1.08686 0.92717 1.80275 1.78577 1.79910 0.22735 0.22879 0.22814 0.92279 0.70532 0.87087 0.96400 0.65264 0.91925 1.13233 0.85936 0.93357 0.95402 0.96063 1.20158 1.26044 0.17777 0.39556 0.44170 1.15938 0.83099 0.83135 0.72100 0.88996 0.89428 1.22816 0.07026 0.02900 0.43285 1.17442 0.81362 0.73008 0.62585 0.80578 0.83935 0.87860 -0.00772 0.06968 0.07724 1.17426 0.81391 0.71373 0.72442 0.90035 0.88458 0.85891 0.23353 0.18606 0.08708 1.17431 0.81417 0.72358 0.63783 0.89731 0.91496 0.83978 0.16538 0.21198 0.10033 1.17433 0.81417 0.72390 0.63912 0.86642 0.90669 0.86843 0.12112 0.18261 0.14291 1.17436 0.81371 0.75333 0.41121 0.89695 0.89932 0.80172 -0.13576 -0.06608 0.14938 1.17436 0.81374 0.75211 0.39674 0.88192 0.87507 0.83986 0.00298 -0.04501 0.02962 1.17436 0.81381 0.75219 0.39195 0.92364 0.87529 0.79735 -0.18542 -0.07249 0.13799 1.17437 0.81379 0.75331 0.39400 0.86286 0.90547 0.82425 -0.06363 -0.09818 0.04531 1.17433 0.81396 0.74833 0.56741 0.92861 0.90678 0.79658 0.08977 0.16883 0.21030 1.17436 0.81400 0.75016 0.56113 0.88464 0.90640 0.83092 0.23082 0.07838 0.15920 1.17437 0.81403 0.75025 0.56308 0.93294 0.89273 0.79316 0.15297 0.15340 0.23893 1.17437 0.81403 0.75039 0.56269 0.88523 0.90315 0.83079 0.21518 0.14379 0.19171 1.17441 0.81407 0.74550 0.62600 0.71742 0.94810 0.91727 0.02987 0.15343 0.14916 1.17451 0.81395 0.74824 0.66110 0.95166 0.76033 0.81650 -0.03592 0.00378 0.20622 1.17441 0.81413 0.75285 0.54183 0.87413 0.89217 0.83841 0.12552 0.03815 0.20346 1.17437 0.81410 0.75179 0.52776 0.93203 0.88568 0.79952 0.10891 0.03494 0.19653 1.17441 0.81416 0.75455 0.53076 0.86264 0.91266 0.82803 0.05126 0.15384 0.15201 1.17434 0.81413 0.73189 0.64060 0.79592 0.93587 0.89863 0.03362 0.18158 0.18557 1.17431 0.81434 0.73491 0.68335 0.90023 0.84740 0.92373 0.19117 0.13699 0.20740 1.17430 0.81434 0.73426 0.68926 0.91589 0.83351 0.92468 0.19813 0.11826 0.21217 0.51640 0.23910 0.51335 0.24345 0.51686 0.24327 0.51502 0.25447 0.51498 0.25020 0.50792 0.18993 0.51594 0.22993 0.51559 0.23779 0.51642 0.24076 0.51540 0.26036 0.51852 0.27903 0.51609 0.25774 0.51194 0.23573 0.51607 0.25821 0.50993 0.29633 0.51372 0.26320 0.50920 0.30095 0.51308 0.26550 0.51379 0.25663 0.51537 0.26252 0.51305 0.26182 0.50811 0.30236</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl O N C C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.073556 -0.316963 -0.087217 -0.006896 -0.576827 -0.479625 -0.439685 0.301856 0.278615 0.391344 0.388446 -0.404913 -0.390011 -0.465865 -0.471332 -0.275222 -0.100362 -0.255045 -0.225633 -0.234315 -0.392160 -0.613818 -0.614795 0.244495 0.243206 0.239870 0.230515 0.234815 0.302141 0.254132 0.246625 0.242812 0.224241 0.202450 0.226165 0.252330 0.225728 0.193740 0.223083 0.189845 0.221412 0.229586 0.222113 0.225136 0.189537</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">-6.57035009e-01 -1.19060165e+00 -6.30037291e-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">-1.6700 -3.0262 -1.6014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8094</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.5243 -145.2291 -143.9769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.6805 -9.6747 -1.8240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.7192 -5.9856 -4.7335 -10.6805 -9.6747 -1.8240</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.7724 -130.1053 -29.0004 -26.8818 -40.3443 -0.3982 -8.4633 -40.4969 -1.1240 -1.8086</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6492.7570 -4130.4074 -1102.8885 -162.3733 -102.2415 -251.7739 -211.1435 -45.9716 -115.2003 -1887.4931 -1431.0696 -871.8924 -13.5415 -53.5233 -4.4984</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">-1364.0353193</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.22E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.875E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.9694271,-4.4501824,-3.5192446,-7.9406684,-7.1928949,-1.3561351</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H22Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.657035 -1.1906016 -0.6300373</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.12861414"
                        y3="4.01577255"
                        z3="1.3447753">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001152 -0.000005340 -0.000006874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016101 -0.000005107 0.000000537</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007689 -0.000000966 -0.000006026</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000096 0.000001299 0.000006491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000538 -0.000000592 0.000006910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001066 -0.000002471 0.000004545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001159 0.000001862 0.000009391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001250 -0.000000955 0.000009507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000002736 -0.000001459 0.000004198</array>
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                        y3="0.93365913"
                        z3="-0.02763953"/>
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                        z3="-0.20937626"/>
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                        y3="-4.93763087"
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                        id="a38"
                        x3="-3.29009942"
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                        id="a39"
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                        id="a40"
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                        id="a41"
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                        id="a44"
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                        z3="-0.34677227"/>
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                        id="a45"
                        x3="-5.57734093"
                        y3="0.02425034"
                        z3="1.2275696"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.6730999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22ClNO/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-8-7-14(21)13-19(17)20/h3-8,13,15H,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,18,15,13,19,14,7,6,21,16,12,17,5,11,10,9,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22ClNO)]</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>
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                        y3="4.01577"
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                        id="a2"
                        x3="-1.07921"
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                        z3="-0.02764"/>
                  <atom elementType="N"
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                        x3="-4.77903"
                        y3="1.44873"
                        z3="-0.20938"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.02712"
                        y3="0.02875"
                        z3="-0.47669"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.01726"
                        y3="-1.49508"
                        z3="-1.13516"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.03033"
                        y3="-0.23837"
                        z3="-2.03435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.18691"
                        y3="-1.13845"
                        z3="-2.42601"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32988"
                        y3="0.6614"
                        z3="-0.16429"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0418"
                        y3="-1.34626"
                        z3="0.21228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.43238"
                        y3="-0.16255"
                        z3="-0.51735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.05372"
                        y3="-2.17123"
                        z3="-0.16353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51803"
                        y3="1.93608"
                        z3="0.3973"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.98679"
                        y3="-1.79907"
                        z3="1.15128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74517"
                        y3="0.29815"
                        z3="-0.30553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.18134"
                        y3="-3.46566"
                        z3="0.37495"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.42665"
                        y3="0.70866"
                        z3="-0.58504"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.84476"
                        y3="2.36625"
                        z3="0.60415"/>
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                        id="a18"
                        x3="-0.85424"
                        y3="-3.10003"
                        z3="1.69684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.96143"
                        y3="1.57738"
                        z3="0.26652"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.21877"
                        y3="-3.93341"
                        z3="1.3041"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.3870"
                        y3="1.52863"
                        z3="0.2900"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.59623"
                        y3="2.61248"
                        z3="0.19056"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.44457"
                        y3="0.17255"
                        z3="0.12488"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.88215"
                        y3="-2.13265"
                        z3="-1.38483"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0135"
                        y3="0.73813"
                        z3="-2.5488"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9771"
                        y3="-0.73133"
                        z3="-2.31479"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.84285"
                        y3="-2.07295"
                        z3="-2.90358"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.84323"
                        y3="-0.61342"
                        z3="-3.14239"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.65726"
                        y3="2.55429"
                        z3="0.65983"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.79504"
                        y3="-1.13709"
                        z3="1.47841"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.60469"
                        y3="-0.32606"
                        z3="-0.5747"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.02706"
                        y3="-4.10181"
                        z3="0.08816"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.48365"
                        y3="1.06905"
                        z3="-1.62995"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.67919"
                        y3="-0.37046"
                        z3="-0.56782"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.58166"
                        y3="-3.45866"
                        z3="2.43383"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.97451"
                        y3="1.94852"
                        z3="0.44634"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.31518"
                        y3="-4.93763"
                        z3="1.73189"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.2901"
                        y3="1.19561"
                        z3="1.35415"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.05806"
                        y3="2.58301"
                        z3="0.2529"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.75478"
                        y3="2.68879"
                        z3="1.29641"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.5895"
                        y3="2.54886"
                        z3="-0.28969"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.1123"
                        y3="3.54409"
                        z3="-0.15155"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.86501"
                        y3="-0.68136"
                        z3="-0.26615"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.4429"
                        y3="0.14244"
                        z3="-0.34677"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.57734"
                        y3="0.02425"
                        z3="1.22757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.6730999999998</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/C20H22ClNO/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-8-7-14(21)13-19(17)20/h3-8,13,15H,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,18,15,13,19,14,7,6,21,16,12,17,5,11,10,9,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-14093.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=000029260-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">000029260</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 16 14 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 0 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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">0.000336 0.000060 0.086783 0.021762</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">-5.855532e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2025.6530357070</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.128614"
                                 y3="4.015773"
                                 z3="1.344775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.079207"
                                 y3="0.933659"
                                 z3="-0.02764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.779025"
                                 y3="1.448727"
                                 z3="-0.209376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.027121"
                                 y3="0.028747"
                                 z3="-0.476692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.017255"
                                 y3="-1.49508"
                                 z3="-1.135164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.030329"
                                 y3="-0.238365"
                                 z3="-2.034354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.186911"
                                 y3="-1.13845"
                                 z3="-2.426007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.329882"
                                 y3="0.661403"
                                 z3="-0.164294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.041803"
                                 y3="-1.34626"
                                 z3="0.21228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.432375"
                                 y3="-0.162545"
                                 z3="-0.517349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.053717"
                                 y3="-2.171228"
                                 z3="-0.163532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.518028"
                                 y3="1.936084"
                                 z3="0.397297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.98679"
                                 y3="-1.799071"
                                 z3="1.151282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.745174"
                                 y3="0.298149"
                                 z3="-0.305531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.18134"
                                 y3="-3.465664"
                                 z3="0.374947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.426645"
                                 y3="0.708659"
                                 z3="-0.585041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.844761"
                                 y3="2.366252"
                                 z3="0.604152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.854243"
                                 y3="-3.100032"
                                 z3="1.696841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.961433"
                                 y3="1.577384"
                                 z3="0.266522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.21877"
                                 y3="-3.933414"
                                 z3="1.304098">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.387004"
                                 y3="1.528625"
                                 z3="0.290004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.59623"
                                 y3="2.612476"
                                 z3="0.190558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.444567"
                                 y3="0.172545"
                                 z3="0.124876">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.882149"
                                 y3="-2.132651"
                                 z3="-1.384831">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.013503"
                                 y3="0.738132"
                                 z3="-2.548796">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.977096"
                                 y3="-0.731325"
                                 z3="-2.314794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.842845"
                                 y3="-2.072946"
                                 z3="-2.903577">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.843234"
                                 y3="-0.613421"
                                 z3="-3.142393">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.657255"
                                 y3="2.55429"
                                 z3="0.659829">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.795044"
                                 y3="-1.137094"
                                 z3="1.478412">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.604694"
                                 y3="-0.326055"
                                 z3="-0.574704">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.027065"
                                 y3="-4.101808"
                                 z3="0.088157">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.483649"
                                 y3="1.069045"
                                 z3="-1.629952">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.679185"
                                 y3="-0.370461"
                                 z3="-0.567823">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.581659"
                                 y3="-3.458662"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.974509"
                                 y3="1.948523"
                                 z3="0.446344">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.315182"
                                 y3="-4.937631"
                                 z3="1.731894">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.290099"
                                 y3="1.195607"
                                 z3="1.354148">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.058064"
                                 y3="2.583012"
                                 z3="0.252898">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.754782"
                                 y3="2.688789"
                                 z3="1.296409">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.589504"
                                 y3="2.548855"
                                 z3="-0.289691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.112298"
                                 y3="3.54409"
                                 z3="-0.151553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.86501"
                                 y3="-0.681357"
                                 z3="-0.266154">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.442903"
                                 y3="0.142444"
                                 z3="-0.346772">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.577341"
                                 y3="0.02425"
                                 z3="1.22757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.6730999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClNO/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-8-7-14(21)13-19(17)20/h3-8,13,15H,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,18,15,13,19,14,7,6,21,16,12,17,5,11,10,9,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.087106 6.668195 5.408093 4.364769 7.510862 2.520517 6.739602 7.791573 8.061343 8.727605 0.000000 9.393014 6.285883 8.396728 5.446093 4.792518 6.032172 5.699283 5.997860 3.915943 5.687095 3.433811 7.104643 3.447144 6.582502 2.181335 6.690769 7.811356 2.178429 7.608409 1.095790 7.589315 9.712087 7.865819 4.916422 7.115448 5.978183 5.474709 6.692713 7.575963 4.354468 6.707230 2.516151 7.430721 5.925704 2.505607 8.413149 0.000000 7.010941 2.620305 2.173839 3.919255 6.450153 4.915722 6.307219 4.892368 4.279764 6.172016 5.701550 4.958019 3.783449 7.283888 6.532997 2.177872 6.290422 4.950086 7.342575 6.214622 1.119238 2.946133 2.683188 7.528343 5.133814 4.745965 6.774429 7.059927 4.231986 2.773468 8.268233 7.611673 3.093741 2.553382 5.074120 8.348337 7.124419 0.000000 6.443600 2.591320 2.112346 4.030284 6.657057 4.728517 6.248650 4.808399 4.953651 6.186783 6.299441 4.623850 4.929495 7.198367 7.387417 2.148030 5.917238 6.264087 7.091178 7.369292 1.105129 2.539102 3.394427 7.759237 4.548362 4.680630 6.845317 6.765198 3.737648 4.115373 8.238049 8.400744 2.483379 3.088711 6.590755 8.059915 8.374144 1.786473 0.000000 8.982091 5.166681 2.181111 6.559406 9.155428 7.240965 8.757354 7.512417 7.077788 8.857165 8.491575 7.366731 6.549481 9.926255 9.318593 4.305492 8.633388 7.595135 9.833653 8.918349 2.822269 1.119763 2.792885 10.248508 7.201651 6.896684 9.156565 9.398798 6.444963 5.509086 10.950301 10.398520 4.678405 4.721617 7.516637 10.788340 9.756864 2.882289 2.893509 0.000000 9.963189 5.748122 2.120039 7.032125 9.546965 7.337249 8.867508 8.142166 7.635200 9.423259 8.984093 8.159627 7.236800 10.576932 9.848969 4.561025 9.478273 8.291529 10.610156 9.534808 3.410707 1.105115 2.670130 10.622054 7.209853 6.808799 9.134181 9.447167 7.308703 6.300734 11.560986 10.891251 4.565543 4.887776 8.281686 11.602954 10.383110 3.926775 3.573043 1.797792 0.000000 8.388928 4.805781 2.122489 6.190507 8.785855 6.608957 8.171864 7.057743 7.053922 8.413979 8.407422 6.844570 6.875068 9.434758 9.435239 3.929416 8.079182 8.105057 9.293832 9.297971 2.689556 1.104144 3.399137 9.882183 6.316171 6.329193 8.636461 8.637676 5.909804 5.964432 10.467904 10.463638 3.901449 4.627854 8.257611 10.229711 10.244242 3.332104 2.303721 1.800255 1.786536 0.000000 9.410428 4.122799 2.132575 4.894256 6.984475 5.166906 6.442022 6.339564 4.892272 7.320116 6.104226 6.930681 4.277733 8.665809 6.687430 2.824793 8.335822 5.078345 9.126431 6.235895 2.716217 3.404791 1.103603 7.960915 5.570035 4.394917 6.439886 7.299171 6.467014 3.560323 9.481389 7.702319 3.254955 2.228338 5.077767 10.209802 6.995888 2.937468 3.767038 3.819840 3.661790 4.234228 0.000000 10.463171 5.431123 2.119845 6.418104 8.653168 6.641841 8.011115 7.792227 6.595670 8.882155 7.847673 8.194340 5.981874 10.189350 8.465719 4.062967 9.597410 6.776660 10.520712 7.982223 3.415479 2.665828 1.104551 9.654544 6.847549 5.874660 8.032890 8.777636 7.565877 5.154717 11.059875 9.483839 4.263899 3.804932 6.658182 11.586555 8.706304 3.733960 4.215817 3.107640 2.411548 3.657843 1.781823 0.000000 9.578082 4.757708 2.175145 5.805986 8.097454 6.440377 7.775320 7.074813 5.792348 8.199706 7.122234 7.395182 4.939988 9.451704 7.654165 3.698765 8.763870 5.682342 9.712057 7.018822 2.817756 2.788309 1.120515 9.112619 6.784402 5.855040 7.917285 8.635284 6.752305 3.964519 10.346243 8.726374 4.339120 3.431988 5.436102 10.754287 7.719873 2.572854 3.720753 2.671328 3.114512 3.808874 1.799030 1.800478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22ClNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.310154"
                                 y3="-3.734957"
                                 z3="-0.973776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.02517"
                                 y3="-0.72108"
                                 z3="0.126323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.703951"
                                 y3="-1.364232"
                                 z3="0.32609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.012717"
                                 y3="0.256663"
                                 z3="0.508885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.965588"
                                 y3="1.906099"
                                 z3="1.057318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.040206"
                                 y3="0.644974"
                                 z3="2.040593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.137975"
                                 y3="1.619843"
                                 z3="2.367298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.370351"
                                 y3="-0.345152"
                                 z3="0.255414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.074019"
                                 y3="1.571681"
                                 z3="-0.286422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.437147"
                                 y3="0.546366"
                                 z3="0.548963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.985566"
                                 y3="2.46573"
                                 z3="0.02969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.612384"
                                 y3="-1.651693"
                                 z3="-0.202805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.027217"
                                 y3="1.912122"
                                 z3="-1.263805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.768532"
                                 y3="0.122026"
                                 z3="0.381937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.068198"
                                 y3="3.71786"
                                 z3="-0.608397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.385221"
                                 y3="-0.505732"
                                 z3="0.656225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.956474"
                                 y3="-2.044691"
                                 z3="-0.367206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.939851"
                                 y3="3.170387"
                                 z3="-1.909434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.038925"
                                 y3="-1.188777"
                                 z3="-0.086185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.096769"
                                 y3="4.07327"
                                 z3="-1.577242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.305449"
                                 y3="-1.42874"
                                 z3="-0.157147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.472203"
                                 y3="-2.586793"
                                 z3="0.014297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.415002"
                                 y3="-0.145188"
                                 z3="-0.111687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.803063"
                                 y3="2.594567"
                                 z3="1.261083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.036482"
                                 y3="-0.285641"
                                 z3="2.630671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.007702"
                                 y3="1.121126"
                                 z3="2.275659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.753971"
                                 y3="2.574828"
                                 z3="2.767652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.807512"
                                 y3="1.178715"
                                 z3="3.126738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.778398"
                                 y3="-2.321721"
                                 z3="-0.420896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.806461"
                                 y3="1.195467"
                                 z3="-1.542529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.600975"
                                 y3="0.798501"
                                 z3="0.606168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.88624"
                                 y3="4.407074"
                                 z3="-0.367627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.437739"
                                 y3="-0.784876"
                                 z3="1.725939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.678874"
                                 y3="0.558024"
                                 z3="0.552482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.673847"
                                 y3="3.441366"
                                 z3="-2.676715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.067091"
                                 y3="-1.533087"
                                 z3="-0.230158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.15837"
                                 y3="5.043775"
                                 z3="-2.082297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.211837"
                                 y3="-1.176812"
                                 z3="-1.243638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.936585"
                                 y3="-2.463316"
                                 z3="-0.035074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.617746"
                                 y3="-2.755861"
                                 z3="-1.083019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.471471"
                                 y3="-2.524445"
                                 z3="0.482118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.955931"
                                 y3="-3.469064"
                                 z3="0.431663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.872227"
                                 y3="0.75875"
                                 z3="0.214245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.417962"
                                 y3="-0.117104"
                                 z3="0.350173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.543445"
                                 y3="-0.08926"
                                 z3="-1.22341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.6730999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClNO/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-8-7-14(21)13-19(17)20/h3-8,13,15H,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,18,15,13,19,14,7,6,21,16,12,17,5,11,10,9,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2665402 0.1706546 0.1206703</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= 17391 NPrTT= 87284 LenC2= 15113 LenP2D= 47406.</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= 282 RedAO= T EigKep= 3.98D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 266 266 268 268 269 MxSgAt= 45 MxSgA2= 45.</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">-1363.69240978879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.79835345968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105943670898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.01497681892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216623359237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.01060410031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004372718610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03222857371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021624473401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03531126281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003082689101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03539701395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085751134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03541834067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021326722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526011330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000158227372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03525984517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000268122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526078845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526132381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000535363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526135466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526135607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526135644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526135646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.03526135648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1364.03526136</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">1.358070628269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.246003016410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.498244091078e+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=807738172.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261064 IEndB=      261064 NGot=   939524096 MDV=   143118377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118377 LenY=   143038412</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=  39903 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523360 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=807490377.</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= 39903 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.19D+02 7.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.60D+01 1.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.68D-01 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.80D-04 2.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 7.34D-08 2.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 8.06D-12 2.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.02D-15 6.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 634 with 138 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 228.22 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">255.767 -7.064 261.660 14.017 0.279 167.240</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">429.044 7.345 466.727 39.026 12.412 295.497</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">PT5638.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 09:39:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-100.69284 -18.76819 -13.99290 -9.97449 -9.95997 -9.94178 -9.92286 -9.92019 -9.91695 -9.91638 -9.91445 -9.91438 -9.91361 -9.91278 -9.91193 -9.91160 -9.91007 -9.90906 -9.90751 -9.90712 -9.90701 -9.90674 -9.90622 -9.17188 -6.99755 -6.98396 -6.98364 -0.94076 -0.83763 -0.81909 -0.79405 -0.76448 -0.73625 -0.71396 -0.68084 -0.67635 -0.67525 -0.66453 -0.64346 -0.63802 -0.59346 -0.57964 -0.55229 -0.54626 -0.53857 -0.53174 -0.51860 -0.48261 -0.47182 -0.46628 -0.43604 -0.43111 -0.42900 -0.41827 -0.41186 -0.40586 -0.40439 -0.40106 -0.39406 -0.39192 -0.38467 -0.37679 -0.37323 -0.35565 -0.35186 -0.34828 -0.34265 -0.33655 -0.33082 -0.32743 -0.32506 -0.32321 -0.31401 -0.31260 -0.30937 -0.30349 -0.29588 -0.28002 -0.27540 -0.26313 -0.25877 -0.23011 -0.22438 -0.21985 -0.21289 -0.20503 -0.16335</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.04802 -0.04488 -0.03146 -0.02740 -0.00624 0.04277 0.06564 0.08020 0.08512 0.08941 0.09812 0.10146 0.10444 0.10674 0.11001 0.11567 0.11631 0.12045 0.12736 0.13144 0.13339 0.13735 0.14307 0.14736 0.15166 0.15686 0.15964 0.16750 0.17222 0.17772 0.18380 0.18709 0.18979 0.19069 0.19953 0.20258 0.20677 0.20979 0.21823 0.22595 0.22719 0.23126 0.23933 0.24690 0.24745 0.25571 0.26172 0.26377 0.27256 0.27585 0.27903 0.28723 0.29442 0.29550 0.30337 0.30811 0.30972 0.32063 0.32760 0.33155 0.33281 0.33679 0.34227 0.34474 0.35289 0.35329 0.36290 0.37005 0.37084 0.37421 0.37871 0.38210 0.38648 0.38881 0.39356 0.40494 0.41148 0.41334 0.42045 0.42673 0.43069 0.44054 0.44672 0.45304 0.46046 0.46532 0.46947 0.47544 0.48419 0.49425 0.50538 0.51431 0.52023 0.52761 0.54729 0.55362 0.55537 0.57524 0.58624 0.58919 0.59832 0.61906 0.63013 0.63238 0.63622 0.64700 0.66547 0.67606 0.68384 0.69484 0.70653 0.71071 0.71308 0.73603 0.74146 0.76890 0.78836 0.79338 0.81032 0.83886 0.84833 0.87487 0.89843 0.90625 0.92160 0.92329 0.92996 0.93176 0.95080 0.95689 0.96080 0.97386 0.99372 1.00110 1.01241 1.01279 1.03237 1.04644 1.06623 1.07179 1.07248 1.08745 1.10027 1.11705 1.12484 1.13332 1.13825 1.15567 1.16359 1.17369 1.18362 1.20518 1.22320 1.24150 1.25524 1.26370 1.27445 1.28704 1.30462 1.34479 1.36819 1.38180 1.39451 1.45735 1.49437 1.50060 1.62562 1.89225 5.88616 5.91830 5.92167 8.82737 22.27807 22.39827 22.50038 22.51171 22.55563 22.56245 22.58369 22.58568 22.59199 22.60072 22.64591 22.65429 22.67303 22.69764 22.70238 22.70914 22.71949 22.76276 22.80606 22.81769 31.51588 41.62233 217.73117</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl O N C C C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.073566 -0.316958 -0.087260 -0.006644 -0.576675 -0.479713 -0.439656 0.301648 0.278586 0.391203 0.388440 -0.405015 -0.390016 -0.465888 -0.471267 -0.275278 -0.100296 -0.255040 -0.225594 -0.234307 -0.392213 -0.613841 -0.614644 0.244465 0.243219 0.239919 0.230480 0.234813 0.302233 0.254106 0.246650 0.242798 0.224228 0.202499 0.226147 0.252312 0.225711 0.193745 0.223104 0.189842 0.221414 0.229596 0.222080 0.225112 0.189523</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O N C C C C 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="23">-0.073566 -0.316958 -0.087260 -0.006644 -0.332210 0.003425 0.025636 0.301648 0.278586 0.391203 0.388440 -0.102782 -0.135910 -0.219238 -0.228470 0.151449 -0.100296 -0.028892 0.026718 -0.008596 0.024636 0.027010 0.022071</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">-7.07959698e-01 1.20983541e+00 5.30457741e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55767342e+02 -7.06437783e+00 2.61659552e+02 1.40173855e+01 2.79336734e-01 1.67240234e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.5640 -0.0015 -0.0011 -0.0010 6.6317 8.0903 21.9970 33.0059 45.0605</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">21.0581 32.7637 45.0562 51.4630 95.5566 101.4932 126.4322 126.9071 151.2928 180.6968 194.5833 203.2908 218.4076 224.4183 230.6618 238.0999 251.4989 302.1909 328.0318 351.3389 360.9861 379.0612 397.9829 419.4924 429.3683 442.5308 456.3248 477.1285 492.5562 535.2182 555.6964 594.9335 600.6532 622.6583 633.4962 679.5664 734.2892 751.7145 762.4062 774.4768 797.5077 815.7528 824.2530 826.1368 841.2727 851.0820 878.4336 887.5510 895.9526 912.9667 945.4184 947.5858 957.0656 985.4470 1003.8007 1023.6412 1029.2989 1033.2392 1034.5847 1036.6546 1049.4836 1065.4362 1073.2934 1087.5597 1093.6996 1107.2471 1131.3781 1139.6485 1142.5121 1160.9915 1170.6858 1172.3800 1179.2293 1191.5340 1196.8492 1212.2699 1239.5990 1242.6089 1252.8856 1267.3988 1268.1687 1288.5711 1300.0125 1303.9156 1322.5301 1331.5860 1386.3755 1388.2584 1390.2863 1405.5478 1420.3985 1443.2222 1443.7313 1450.6142 1462.0934 1462.1960 1466.1223 1467.2004 1475.7499 1477.1836 1484.1417 1485.9610 1498.7416 1584.1136 1594.0621 1607.0692 1617.5419 2849.4260 2856.9378 2874.5366 2971.9468 3002.5157 3016.3017 3020.3508 3026.6286 3029.6755 3052.0553 3054.2743 3060.0851 3079.3054 3083.6113 3084.6264 3120.6416 3131.2471 3133.4264 3146.8454 3161.6665 3168.9004 3186.9498</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.2432 2.7239 6.7010 4.7892 2.8348 3.8684 4.1318 3.5538 3.6028 2.5646 2.2905 2.5651 2.8423 1.2446 3.5047 3.2099 1.7845 6.9311 3.7404 3.8391 2.6856 4.1541 3.7487 3.7900 2.7172 3.9968 3.7747 3.8365 5.4022 4.5795 4.2914 6.2284 4.6099 4.2433 5.6947 6.3776 5.5348 4.4825 1.3314 2.0322 2.4916 1.9137 1.7689 1.7430 2.7542 4.3009 1.9046 1.8762 1.9874 1.4562 1.3699 1.4346 6.4682 1.3185 4.3930 2.7259 2.5721 2.5992 1.5472 3.1421 2.9160 2.0382 2.0592 1.7651 1.7278 1.8611 1.5095 1.4807 1.4002 1.5359 1.4315 1.1435 1.9950 2.6997 1.3819 1.8788 1.2548 1.7621 1.6617 2.1343 1.7924 1.2185 1.4987 1.6563 1.4274 1.4011 1.7348 5.3783 4.2499 3.7083 1.1431 2.1889 1.2359 2.4637 1.0658 1.0746 1.6222 1.1694 1.0525 1.0769 1.3519 1.0542 1.0844 7.5720 7.3161 7.5385 7.1519 1.0570 1.0617 1.0654 1.0560 1.0580 1.0620 1.0729 1.0800 1.0883 1.0976 1.0875 1.1049 1.1008 1.1057 1.1006 1.0860 1.0893 1.0898 1.0937 1.1000 1.0955 1.0927</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0011 0.0017 0.0080 0.0075 0.0153 0.0235 0.0389 0.0337 0.0486 0.0493 0.0511 0.0625 0.0799 0.0369 0.1099 0.1072 0.0665 0.3729 0.2371 0.2792 0.2062 0.3517 0.3498 0.3929 0.2951 0.4612 0.4631 0.5146 0.7722 0.7729 0.7808 1.2989 0.9799 0.9693 1.3465 1.7353 1.7583 1.4924 0.4560 0.7182 0.9337 0.7503 0.7081 0.7009 1.1485 1.8355 0.8659 0.8708 0.9400 0.7151 0.7214 0.7590 3.4907 0.7544 2.6080 1.6829 1.6055 1.6349 0.9757 1.9895 1.8923 1.3632 1.3976 1.2301 1.2177 1.3443 1.1384 1.1331 1.0768 1.2198 1.1559 0.9261 1.6345 2.2583 1.1663 1.6268 1.1360 1.6031 1.5369 2.0199 1.6984 1.1920 1.4923 1.6592 1.4709 1.4637 1.9645 6.1071 4.8400 4.3163 1.3588 2.6862 1.5177 3.0546 1.3424 1.3536 2.0545 1.4832 1.3505 1.3845 1.7545 1.3715 1.4351 11.1952 10.9532 11.4710 11.0251 5.0566 5.1056 5.1869 5.4954 5.6198 5.6925 5.7664 5.8291 5.8854 6.0238 5.9774 6.0960 6.1500 6.1942 6.1702 6.2311 6.2926 6.3042 6.3813 6.4786 6.4818 6.5391</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.3102 0.5617 0.0378 0.8644 0.1416 0.8773 0.3582 1.5307 1.7488 1.0140 0.1375 0.2342 0.5671 1.9983 0.4527 2.5359 2.4333 1.8795 8.8646 2.9489 4.2327 0.8433 1.0958 0.7325 0.0806 3.0224 3.7830 9.9673 9.2192 6.5889 17.7577 11.9320 3.3839 10.8448 1.0234 5.3962 5.7761 4.6611 65.2290 11.0642 6.7154 10.5995 1.4064 35.3790 29.2157 7.1142 4.5550 0.8871 6.5139 7.9033 0.0186 0.6058 33.9958 0.2030 8.1236 0.7828 5.7870 10.5446 21.8815 7.4993 106.7277 25.5929 83.9036 14.4050 4.9772 12.8308 11.2265 1.3007 11.0483 13.6033 4.8755 0.6887 5.7481 8.0764 3.2381 23.5791 4.7403 11.9869 7.8325 12.8806 1.7926 7.8366 38.0800 2.7696 2.6785 0.8436 1.4708 1.1365 3.6570 19.7221 2.6549 11.3310 8.5479 70.7810 4.8963 13.0359 7.0070 3.0719 25.3589 12.6082 18.0450 11.9851 3.4345 6.2009 4.0982 12.0347 6.1763 67.1626 105.5341 163.2733 31.5743 28.1457 42.1772 39.4745 60.6049 11.1613 43.1086 33.9951 0.6886 26.7628 56.3548 53.0526 2.4511 8.1161 9.9252 28.3041 31.8887 6.4293 1.9439</array>
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      </module>
   </module>
</module>
