<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131486</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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="3.5619"
                        y3="-0.6992"
                        z3="-2.9593"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.2927"
                        y3="1.2022"
                        z3="0.1057"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.1071"
                        y3="-0.2311"
                        z3="0.3234"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.0629"
                        y3="-0.7199"
                        z3="1.4174"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.3336"
                        y3="-0.9909"
                        z3="-0.9883"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.9518"
                        y3="-2.2301"
                        z3="1.6195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2227"
                        y3="-2.5007"
                        z3="-0.7831"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.1648"
                        y3="-2.9901"
                        z3="0.3134"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.4324"
                        y3="-0.2174"
                        z3="-0.0303"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.1188"
                        y3="1.0730"
                        z3="0.4511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5859"
                        y3="-1.3430"
                        z3="1.0077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.5837"
                        y3="0.8266"
                        z3="0.8078"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.0531"
                        y3="-1.5794"
                        z3="1.3621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.7331"
                        y3="-0.2962"
                        z3="1.8304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3864"
                        y3="1.6833"
                        z3="-0.9366"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9783"
                        y3="0.0183"
                        z3="-0.3963"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0780"
                        y3="1.9408"
                        z3="1.3499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5087"
                        y3="-0.1776"
                        z3="-1.6950"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1043"
                        y3="0.4415"
                        z3="0.6051"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.9508"
                        y3="1.4555"
                        z3="-0.5660"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.2331"
                        y3="3.4367"
                        z3="1.1340"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.3084"
                        y3="0.4701"
                        z3="-0.9875"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.1651"
                        y3="0.0497"
                        z3="-1.9925"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.7607"
                        y3="0.6689"
                        z3="0.3076"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.1106"
                        y3="0.7090"
                        z3="-1.3002"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.0910"
                        y3="-0.4543"
                        z3="0.6782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.8404"
                        y3="-0.2752"
                        z3="2.3926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.1003"
                        y3="-0.4642"
                        z3="1.1650"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.6035"
                        y3="-0.7467"
                        z3="-1.7627"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3267"
                        y3="-0.7579"
                        z3="-1.3952"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9620"
                        y3="-2.4735"
                        z3="2.0253"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6897"
                        y3="-2.5587"
                        z3="2.3602"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.1896"
                        y3="-2.7590"
                        z3="-0.5192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.4517"
                        y3="-3.0186"
                        z3="-1.7214"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2035"
                        y3="-2.8641"
                        z3="-0.0160"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.0105"
                        y3="-4.0620"
                        z3="0.4809"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.0018"
                        y3="-0.5446"
                        z3="-0.9054"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.6094"
                        y3="1.4831"
                        z3="1.3320"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.0612"
                        y3="1.8423"
                        z3="-0.3290"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1535"
                        y3="-2.2736"
                        z3="0.6192"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.0388"
                        y3="-1.1052"
                        z3="1.9284"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.1429"
                        y3="0.5705"
                        z3="-0.1005"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.0257"
                        y3="1.7475"
                        z3="1.2048"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.1239"
                        y3="-2.3412"
                        z3="2.1467"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.5816"
                        y3="-1.9744"
                        z3="0.4857"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.7962"
                        y3="-0.4884"
                        z3="2.0137"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.2962"
                        y3="0.0202"
                        z3="2.7856"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.6303"
                        y3="1.2521"
                        z3="-1.9136"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.5322"
                        y3="2.7514"
                        z3="-1.1339"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.1273"
                        y3="1.7191"
                        z3="1.8486"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.8709"
                        y3="1.6996"
                        z3="2.0654"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.4428"
                        y3="0.5970"
                        z3="1.6255"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.5826"
                        y3="1.9949"
                        z3="0.3009"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.3596"
                        y3="3.8894"
                        z3="0.6552"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.1280"
                        y3="3.6759"
                        z3="0.5488"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.3425"
                        y3="3.9352"
                        z3="2.1044"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.7986"
                        y3="-0.1016"
                        z3="-3.0054"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.1121"
                        y3="0.9744"
                        z3="1.1226"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.4778"
                        y3="0.2298"
                        z3="-2.2046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <formula concise="C 23 H 34 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.7057999999998</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/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,14,8,12,13,6,7,20,25,10,11,4,5,24,19,15,23,22,9,3,16,18,1,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,18.3,19.3,22.3,23.3/rA:59ClNCCCCCCCCCCCCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;;s9;s9;s10;s11;s12s13;s2;s9;s2;s1s16;s16;s15;s17;;s18s22;s19s22;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s23;s24;s25;/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-25187.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=000131486.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">000131486</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 14 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 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 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 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="59">3 2 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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="61">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 22 22 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">18 3 15 17 4 5 26 6 27 28 7 29 30 8 31 32 8 33 34 35 36 10 11 16 37 12 38 39 13 40 41 14 42 43 14 44 45 46 47 20 48 49 18 19 21 50 51 23 24 52 25 53 54 55 56 23 24 25 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7262 1.4616 1.4626 1.4628 1.5327 1.5327 1.0992 1.5277 1.0947 1.0979 1.5277 1.092 1.0982 1.5261 1.0971 1.096 1.5262 1.0971 1.0959 1.0969 1.0958 1.5388 1.5388 1.5179 1.0941 1.5277 1.0971 1.0971 1.5278 1.0972 1.0971 1.526 1.097 1.0959 1.5259 1.0959 1.097 1.0958 1.097 1.5001 1.0954 1.0959 1.3948 1.3949 1.5193 1.0962 1.0949 1.3948 1.3948 1.0863 1.3425 1.0854 1.0942 1.0957 1.0964 1.3859 1.3861 1.4726 1.0877 1.0855 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">3 3 15 2 2 2 4 4 5 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 8 8 33 6 6 6 7 7 35 10 10 10 11 11 16 9 9 9 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 14 14 44 12 12 12 13 13 46 2 2 2 20 20 48 9 9 18 2 2 2 21 21 50 1 1 16 16 16 24 15 15 25 17 17 17 54 54 55 23 23 24 18 18 22 19 19 22 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">15 17 17 4 5 26 5 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 11 16 37 16 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 14 44 45 44 45 45 13 46 47 46 47 47 20 48 49 48 49 49 18 19 19 21 50 51 50 51 51 16 23 23 24 52 52 25 53 53 54 55 56 55 56 56 24 25 25 22 57 57 22 58 58 22 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">110.4891 110.4773 110.4331 109.8684 109.8708 111.3833 111.1367 106.3385 108.1916 111.3659 112.3062 110.541 105.6021 109.2307 107.5935 111.3606 113.407 110.2149 105.5294 108.9705 107.1221 111.6499 109.5031 109.6844 109.3906 109.5811 106.9142 111.6287 109.4717 109.6855 109.4479 109.5474 106.9445 111.6561 109.3882 109.6739 109.3858 109.6672 106.9531 110.969 111.8718 105.596 111.8265 105.5961 110.6181 111.4388 110.9484 110.007 108.5443 109.2357 106.5246 111.4352 110.0131 110.9653 109.2294 108.5286 106.5269 111.6547 109.4596 109.6204 109.4621 109.6355 106.89 111.6563 109.6142 109.4542 109.6376 109.469 106.8909 111.6826 109.6415 109.4078 109.6449 109.4085 106.9374 111.5311 111.6012 111.4965 111.9413 108.6513 101.1546 121.6839 118.3104 120.0057 111.1797 114.3388 109.7743 110.6281 103.6406 106.6309 121.2633 118.7349 120.0017 119.9936 121.5032 118.5025 123.2499 116.5204 120.056 112.8329 111.9759 109.3941 109.147 106.1911 106.975 121.2878 119.3997 119.3125 119.3559 120.0346 120.6095 119.3553 117.4733 123.155 125.252 119.2467 115.5013</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="179">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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="179">15 15 15 17 17 17 3 3 3 17 17 17 3 3 3 15 15 15 2 2 2 5 5 5 26 26 26 2 2 2 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 11 11 11 16 16 16 37 37 37 10 10 10 16 16 16 37 37 37 10 10 11 11 37 37 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 2 2 48 48 49 49 9 9 19 19 9 9 18 18 2 2 2 50 50 50 51 51 51 1 1 16 16 16 16 52 52 15 15 53 53 24 24 25 25 23 23 25 25 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="179">2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="179">3 3 3 3 3 3 15 15 15 15 15 15 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="179">4 5 26 4 5 26 20 48 49 20 48 49 21 50 51 21 50 51 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 18 19 18 19 18 19 14 42 43 14 42 43 14 42 43 14 44 45 14 44 45 14 44 45 13 46 47 13 46 47 13 46 47 12 46 47 12 46 47 12 46 47 25 53 25 53 25 53 1 23 1 23 24 52 24 52 54 55 56 54 55 56 54 55 56 22 57 22 57 22 58 22 58 22 59 22 59 18 57 18 57 19 58 19 58 20 59 20 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="179">180.0 -57.4322 62.4367 57.4953 -179.9369 -60.0679 -59.9978 66.0348 178.3416 62.5328 -171.4346 -59.1278 178.5859 52.433 -67.3309 56.0484 -70.1045 170.1316 176.8772 -64.9158 55.2575 55.0614 173.2684 -66.5583 -62.4635 55.7436 175.9168 -176.9052 64.2419 -55.8418 -55.0908 -173.9437 65.9726 61.3016 -57.5512 -177.635 -54.761 66.5401 -176.4264 -176.9289 -55.6278 61.4057 67.6173 -171.0816 -54.0481 54.8094 -66.5286 176.4189 178.2727 56.9347 -60.1178 -66.9789 171.6831 54.6306 54.3658 -66.8553 176.1372 -67.0005 171.7784 54.7708 176.0909 54.8698 -62.1378 -54.3864 66.836 -176.1616 66.9653 -171.8122 -54.8099 -176.0758 -54.8534 62.149 54.7265 -66.3506 176.0355 -179.6193 59.3035 -58.3103 -59.2212 179.7017 62.0878 -54.7251 -176.028 66.3411 179.5954 58.2924 -59.3384 59.2226 -62.0804 -179.7112 117.411 -62.585 -117.4073 62.5967 -0.0124 179.9916 -54.8098 66.5549 -176.5033 67.6608 -170.9746 -54.0327 -176.5669 -55.2023 61.7396 54.8133 176.5062 -66.5575 176.5716 -61.7354 55.2009 -67.6654 54.0276 170.9639 54.6505 176.3889 -66.6297 -66.7127 55.0258 172.0071 176.3353 -61.9263 55.055 -54.652 -176.3885 66.6278 -176.3314 61.9321 -55.0516 66.7102 -55.0263 -172.01 120.3791 -64.4198 -5.4662 169.735 -116.3267 58.8745 -0.0566 -179.9939 179.9393 0.0021 179.9895 -0.3062 -0.0066 179.6977 -77.4784 46.1406 164.554 50.7007 174.3197 -67.2669 164.657 -71.724 46.6893 -179.9328 -0.022 0.006 179.9168 0.0029 178.5764 -179.7102 -1.1368 179.1953 -0.7593 4.1566 -175.798 -0.0098 -179.9201 -179.9362 0.1536 0.0054 -178.4828 179.9317 1.4436 -160.0626 19.8935 20.0096 -160.0343</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="179">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 24753 NPrTT= 121904 LenC2= 19656 LenP2D= 58705.</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= 326 RedAO= T EigKep= 4.49D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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 14 out of a maximum of 354</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="171">0.00093 0.00182 0.00493 0.00515 0.00563 0.00567 0.00580 0.00664 0.00678 0.00861 0.00869 0.00968 0.01076 0.01579 0.01673 0.01887 0.01900 0.01911 0.01958 0.02019 0.02049 0.02148 0.02158 0.02189 0.02198 0.02205 0.02244 0.02393 0.02773 0.02892 0.03698 0.03730 0.03847 0.03912 0.03941 0.04117 0.04196 0.04226 0.04283 0.04801 0.04804 0.04858 0.04886 0.04903 0.04925 0.05019 0.05203 0.05367 0.05438 0.05510 0.05531 0.05658 0.05677 0.05721 0.05820 0.06052 0.06102 0.06431 0.06541 0.06807 0.07921 0.08038 0.08078 0.08100 0.08158 0.08165 0.08226 0.08243 0.08278 0.08313 0.08357 0.08669 0.08715 0.09062 0.09743 0.10595 0.12025 0.12055 0.12087 0.12290 0.13040 0.13597 0.13956 0.14464 0.15156 0.15681 0.15995 0.15999 0.16002 0.16010 0.16041 0.16073 0.16115 0.16467 0.17105 0.17475 0.17855 0.20694 0.21141 0.21685 0.22149 0.22237 0.22313 0.23263 0.23470 0.24992 0.25004 0.25800 0.26981 0.27437 0.27511 0.27784 0.28079 0.28262 0.28287 0.29315 0.29386 0.29468 0.29562 0.29691 0.29894 0.30319 0.30719 0.31413 0.32568 0.32717 0.33800 0.33890 0.33938 0.33970 0.33996 0.34006 0.34008 0.34009 0.34016 0.34017 0.34022 0.34031 0.34064 0.34122 0.34135 0.34137 0.34139 0.34146 0.34152 0.34172 0.34180 0.34272 0.34279 0.34316 0.34329 0.34505 0.34596 0.34989 0.35052 0.35188 0.35265 0.35350 0.35472 0.36068 0.37816 0.40180 0.41674 0.42427 0.43586 0.44706 0.46099 0.46448 0.47758 0.49407 0.56932</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.42793061D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100697 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="357">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</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">0.000043 0.000006 0.004564 0.001007</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">-6.144957e-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="61">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 22 22 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">18 3 15 17 4 5 26 6 27 28 7 29 30 8 31 32 8 33 34 35 36 10 11 16 37 12 38 39 13 40 41 14 42 43 14 44 45 46 47 20 48 49 18 19 21 50 51 23 24 52 25 53 54 55 56 23 24 25 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8402 1.5068 1.4953 1.4938 1.5537 1.552 1.1228 1.5478 1.1053 1.1093 1.5475 1.1048 1.1095 1.5438 1.1102 1.1074 1.5432 1.11 1.1074 1.1097 1.1073 1.5569 1.5581 1.524 1.1075 1.547 1.1095 1.1069 1.5472 1.1069 1.1097 1.5471 1.1097 1.1074 1.5471 1.1074 1.1097 1.1073 1.1101 1.5227 1.1035 1.1058 1.4145 1.4259 1.5411 1.1211 1.1029 1.4065 1.4041 1.0963 1.3639 1.1003 1.1046 1.1051 1.1055 1.4209 1.4247 1.4769 1.0951 1.0952 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">3 3 15 2 2 2 4 4 5 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 8 8 33 6 6 6 7 7 35 10 10 10 11 11 16 9 9 9 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 14 14 44 12 12 12 13 13 46 2 2 2 20 20 48 9 9 18 2 2 2 21 21 50 1 1 16 16 16 24 15 15 25 17 17 17 54 54 55 23 23 24 18 18 22 19 19 22 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">15 17 17 4 5 26 5 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 11 16 37 16 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 14 44 45 44 45 45 13 46 47 46 47 47 20 48 49 48 49 49 18 19 19 21 50 51 50 51 51 16 23 23 24 52 52 25 53 53 54 55 56 55 56 56 24 25 25 22 57 57 22 58 58 22 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">114.1853 112.7782 113.0079 110.9127 111.1437 110.2231 109.107 107.6888 107.6448 112.5508 110.8341 107.9363 108.1264 110.0775 107.1856 112.4809 110.5463 108.1592 108.1681 109.9161 107.4533 111.8537 109.2357 109.3273 109.0007 110.6036 106.6746 111.8102 109.2336 109.3268 109.1545 110.5328 106.6392 109.9426 109.4159 110.4978 109.3898 110.5136 107.025 110.2935 111.9308 107.3511 111.6856 107.1865 108.1571 111.3868 109.4984 109.55 109.0927 110.4373 106.7601 111.395 109.471 109.3538 110.4015 109.3576 106.7452 111.4649 109.225 109.8077 109.1679 110.3106 106.7412 111.4603 109.826 109.1568 110.3703 109.1261 106.7775 111.0293 110.2416 109.2066 110.2347 109.1917 106.8334 115.6664 109.0381 106.8604 109.8105 109.388 105.5693 124.252 120.5389 115.2085 114.2839 111.9805 107.3988 109.2778 107.2045 106.2542 120.2216 116.3427 123.4357 122.7123 118.2204 119.0673 124.1633 115.9741 119.8626 113.1563 110.3954 109.3549 108.464 107.241 108.0617 117.4114 118.7074 123.8812 120.3925 119.7046 119.9027 120.8384 119.2265 119.9351 127.4183 117.569 115.0088</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="178">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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">15 15 15 17 17 17 3 3 3 17 17 17 3 3 3 15 15 15 2 2 2 5 5 5 26 26 26 2 2 2 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 11 11 11 16 16 16 37 37 37 10 10 10 16 16 16 37 37 37 10 10 11 11 37 37 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 2 2 48 48 49 49 9 9 19 19 9 9 18 18 2 2 2 50 50 50 51 51 51 1 1 16 16 16 16 52 52 15 15 53 53 24 24 25 25 23 23 25 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">3 3 3 3 3 3 15 15 15 15 15 15 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">4 5 26 4 5 26 20 48 49 20 48 49 21 50 51 21 50 51 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 18 19 18 19 18 19 14 42 43 14 42 43 14 42 43 14 44 45 14 44 45 14 44 45 13 46 47 13 46 47 13 46 47 12 46 47 12 46 47 12 46 47 25 53 25 53 25 53 1 23 1 23 24 52 24 52 54 55 56 54 55 56 54 55 56 22 57 22 57 22 58 22 58 22 59 22 59 18 57 18 57 19 58 19 58 20 59 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-171.9672 -50.4005 68.8623 57.2422 178.809 -61.9283 -61.6437 62.6607 176.3181 69.0342 -166.6613 -53.0039 -178.4632 56.5982 -59.684 50.1563 -74.7823 168.9355 176.9602 -61.8107 55.2843 54.2063 175.4354 -67.4695 -62.357 58.8721 175.9671 -176.9899 61.9808 -55.4081 -54.3744 -175.4038 67.2074 62.217 -58.8124 -176.2012 -56.0354 64.7267 -178.8862 -178.7978 -58.0356 58.3515 64.416 -174.8219 -58.4348 56.4202 -64.5055 179.1513 178.8021 57.8764 -58.4668 -64.1558 174.9185 58.5753 55.1468 -65.0091 177.3975 -65.7518 174.0923 56.4989 177.2694 57.1135 -60.4799 -55.3295 64.8422 -177.5708 65.6422 -174.1861 -56.5992 -177.3711 -57.1994 60.3876 55.5469 -65.2056 178.0276 -179.4527 59.7949 -56.972 -60.9145 178.3331 61.5662 -55.5131 -177.8995 65.4799 179.3467 56.9603 -59.6602 61.0507 -61.3357 -177.9562 121.1218 -59.1506 -114.6516 65.0761 3.0629 -177.2094 -55.9063 64.8086 -178.4575 65.0839 -174.2013 -57.4674 -177.8748 -57.1599 59.574 55.8172 178.4541 -64.7972 177.666 -59.6971 57.0516 -65.1736 57.4633 174.212 55.3514 177.8109 -65.1045 -65.3969 57.0626 174.1472 177.6134 -59.9271 57.1574 -55.3103 -177.7738 65.1544 -177.6344 59.9021 -57.1696 65.322 -57.1415 -174.2132 126.2484 -53.6645 2.3462 -177.5666 -113.0712 67.016 0.0174 179.9904 -179.7233 0.2497 179.9033 -0.0165 -0.3456 179.7347 -72.0964 49.6741 168.4375 54.2611 176.0315 -65.2051 169.0146 -69.215 49.5484 -179.9638 -0.1555 0.0622 179.8705 0.1318 -179.9318 -179.9491 -0.0127 179.5895 0.3464 -0.5008 -179.744 -0.2864 179.9057 179.6842 -0.1238 0.1931 -179.7427 -179.7757 0.2884 -177.5409 1.7187 2.4275</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.5619"
                                 y3="-0.6992"
                                 z3="-2.9593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.2927"
                                 y3="1.2022"
                                 z3="0.1057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.1071"
                                 y3="-0.2311"
                                 z3="0.3234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.0629"
                                 y3="-0.7199"
                                 z3="1.4174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.3336"
                                 y3="-0.9909"
                                 z3="-0.9883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.9518"
                                 y3="-2.2301"
                                 z3="1.6195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.2227"
                                 y3="-2.5007"
                                 z3="-0.7831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.1648"
                                 y3="-2.9901"
                                 z3="0.3134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.4324"
                                 y3="-0.2174"
                                 z3="-0.0303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.1188"
                                 y3="1.0730"
                                 z3="0.4511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.5859"
                                 y3="-1.3430"
                                 z3="1.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.5837"
                                 y3="0.8266"
                                 z3="0.8078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.0531"
                                 y3="-1.5794"
                                 z3="1.3621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.7331"
                                 y3="-0.2962"
                                 z3="1.8304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3864"
                                 y3="1.6833"
                                 z3="-0.9366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9783"
                                 y3="0.0183"
                                 z3="-0.3963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0780"
                                 y3="1.9408"
                                 z3="1.3499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5087"
                                 y3="-0.1776"
                                 z3="-1.6950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.1043"
                                 y3="0.4415"
                                 z3="0.6051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.9508"
                                 y3="1.4555"
                                 z3="-0.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.2331"
                                 y3="3.4367"
                                 z3="1.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.3084"
                                 y3="0.4701"
                                 z3="-0.9875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.1651"
                                 y3="0.0497"
                                 z3="-1.9925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.7607"
                                 y3="0.6689"
                                 z3="0.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.1106"
                                 y3="0.7090"
                                 z3="-1.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.0910"
                                 y3="-0.4543"
                                 z3="0.6782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.8404"
                                 y3="-0.2752"
                                 z3="2.3926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.1003"
                                 y3="-0.4642"
                                 z3="1.1650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.6035"
                                 y3="-0.7467"
                                 z3="-1.7627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3267"
                                 y3="-0.7579"
                                 z3="-1.3952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.9620"
                                 y3="-2.4735"
                                 z3="2.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6897"
                                 y3="-2.5587"
                                 z3="2.3602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.1896"
                                 y3="-2.7590"
                                 z3="-0.5192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.4517"
                                 y3="-3.0186"
                                 z3="-1.7214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.2035"
                                 y3="-2.8641"
                                 z3="-0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.0105"
                                 y3="-4.0620"
                                 z3="0.4809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.0018"
                                 y3="-0.5446"
                                 z3="-0.9054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.6094"
                                 y3="1.4831"
                                 z3="1.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.0612"
                                 y3="1.8423"
                                 z3="-0.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.1535"
                                 y3="-2.2736"
                                 z3="0.6192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.0388"
                                 y3="-1.1052"
                                 z3="1.9284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.1429"
                                 y3="0.5705"
                                 z3="-0.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.0257"
                                 y3="1.7475"
                                 z3="1.2048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.1239"
                                 y3="-2.3412"
                                 z3="2.1467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.5816"
                                 y3="-1.9744"
                                 z3="0.4857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.7962"
                                 y3="-0.4884"
                                 z3="2.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.2962"
                                 y3="0.0202"
                                 z3="2.7856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.6303"
                                 y3="1.2521"
                                 z3="-1.9136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.5322"
                                 y3="2.7514"
                                 z3="-1.1339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.1273"
                                 y3="1.7191"
                                 z3="1.8486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.8709"
                                 y3="1.6996"
                                 z3="2.0654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.4428"
                                 y3="0.5970"
                                 z3="1.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.5826"
                                 y3="1.9949"
                                 z3="0.3009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.3596"
                                 y3="3.8894"
                                 z3="0.6552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.1280"
                                 y3="3.6759"
                                 z3="0.5488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.3425"
                                 y3="3.9352"
                                 z3="2.1044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.7986"
                                 y3="-0.1016"
                                 z3="-3.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.1121"
                                 y3="0.9744"
                                 z3="1.1226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.4778"
                                 y3="0.2298"
                                 z3="-2.2046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a51" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a56" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a24 a58" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 34 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.7057999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,14,8,12,13,6,7,20,25,10,11,4,5,24,19,15,23,22,9,3,16,18,1,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,18.3,19.3,22.3,23.3/rA:59ClNCCCCCCCCCCCCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;;s9;s9;s10;s11;s12s13;s2;s9;s2;s1s16;s16;s15;s17;;s18s22;s19s22;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3379184 0.0731880 0.0719657</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-9.90700 -9.90673 -9.90612 -9.90473 -9.90307 -9.89990 -9.89842 -9.89507 -9.89343 -9.88281 -9.88277 -9.88114 -9.88113 -9.88053 -9.87706 -9.87619 -9.87599 -9.87462 -9.87459 -9.87420 -9.18627 -7.01140 -6.99826 -6.99762 -0.85269 -0.83063 -0.77910 -0.76095 -0.74548 -0.72593 -0.69838 -0.68215 -0.67197 -0.66991 -0.66817 -0.65845 -0.63761 -0.60491 -0.56792 -0.55875 -0.54928 -0.54428 -0.53455 -0.52888 -0.50890 -0.49722 -0.49120 -0.48219 -0.46494 -0.44291 -0.43842 -0.42565 -0.41684 -0.40958 -0.40812 -0.39783 -0.39457 -0.39061 -0.38889 -0.38536 -0.38233 -0.37993 -0.36948 -0.36309 -0.36139 -0.35189 -0.33405 -0.33276 -0.33135 -0.33004 -0.32821 -0.32135 -0.31845 -0.30900 -0.30647 -0.30421 -0.29793 -0.29564 -0.29448 -0.29234 -0.29048 -0.28783 -0.27481 -0.26829 -0.26367 -0.25933 -0.25529 -0.25282 -0.24868 -0.24486 -0.22044 -0.19596 -0.16075</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.05746 -0.04008 0.01358 0.02586 0.07463 0.08316 0.08895 0.09618 0.10029 0.10269 0.10716 0.10766 0.11252 0.11409 0.11540 0.12291 0.12542 0.12732 0.13135 0.13404 0.13699 0.13983 0.14103 0.14351 0.15325 0.15610 0.15990 0.16289 0.16507 0.16998 0.18090 0.18540 0.18775 0.19126 0.19431 0.19821 0.19993 0.20238 0.20586 0.20665 0.20859 0.21207 0.21440 0.21676 0.21687 0.21852 0.22292 0.22430 0.22634 0.22799 0.23021 0.23315 0.23737 0.24050 0.24185 0.25031 0.25389 0.26777 0.27076 0.27468 0.27961 0.28207 0.29278 0.29784 0.29974 0.30480 0.30949 0.31316 0.31501 0.31551 0.32042 0.32364 0.33262 0.33604 0.33969 0.34420 0.35175 0.35769 0.36025 0.36498 0.36892 0.37380 0.37626 0.38207 0.38495 0.38913 0.39571 0.40158 0.40635 0.41045 0.41635 0.42150 0.42310 0.42725 0.44049 0.44182 0.44946 0.46031 0.46140 0.46542 0.47217 0.48267 0.48343 0.48784 0.49697 0.50103 0.50263 0.51379 0.52193 0.52492 0.52955 0.53635 0.54650 0.55008 0.55602 0.56182 0.57053 0.58521 0.59239 0.60703 0.62797 0.63178 0.63461 0.65532 0.66860 0.68224 0.70099 0.71153 0.71409 0.72154 0.72553 0.73064 0.74449 0.75585 0.78225 0.79744 0.82122 0.83882 0.85393 0.86099 0.86761 0.88708 0.90376 0.91315 0.92134 0.93853 0.94840 0.95522 0.96650 0.96972 0.97597 0.98108 0.99005 1.00330 1.01187 1.01388 1.01897 1.04319 1.04769 1.05923 1.07706 1.08482 1.10598 1.11732 1.11932 1.12208 1.12498 1.12556 1.13989 1.14873 1.15444 1.15619 1.16560 1.18659 1.19157 1.19567 1.20061 1.20148 1.21220 1.22609 1.22827 1.24017 1.25760 1.27136 1.29260 1.29788 1.33254 1.34956 1.36495 1.38257 1.39819 1.41081 1.41249 1.44593 1.46297 1.48836 1.50317 1.52102 1.70699 5.88593 5.91286 5.93416 8.92708 22.34110 22.47792 22.50763 22.52520 22.56450 22.57896 22.59957 22.60617 22.61861 22.62907 22.63801 22.65883 22.67738 22.68933 22.69413 22.69492 22.69976 22.70204 22.72163 22.72450 22.76790 22.79020 22.83220 31.60043 217.85285</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="6.385552"
                                 y3="-1.538337"
                                 z3="1.386202">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="-0.231133"
                                 z3="1.702815">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.361099"
                                 y3="1.677095"
                                 z3="-0.791784">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.245283"
                                 y3="0.032728"
                                 z3="-0.358442">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.421591"
                                 y3="1.9597"
                                 z3="1.446292">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.609297"
                                 y3="-0.30623"
                                 z3="-1.575549">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.406035"
                                 y3="0.653192"
                                 z3="0.613093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.911199"
                                 y3="1.448203"
                                 z3="-0.386856">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.498758"
                                 y3="3.486591"
                                 z3="1.251983">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.433953"
                                 y3="0.570571"
                                 z3="-0.855348">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.250044"
                                 y3="-0.055259"
                                 z3="-1.835846">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.986665"
                                 y3="0.822754"
                                 z3="-1.170666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.418463"
                                 y3="-0.592736"
                                 z3="0.959318">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.551399"
                                 y3="-0.297822"
                                 z3="2.250437">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.490498"
                                 y3="-0.428646"
                                 z3="0.741246">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.447841"
                                 y3="-0.833569"
                                 z3="-1.532364">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.231355"
                                 y3="-0.757526"
                                 z3="-1.531185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.722896"
                                 y3="-2.622028"
                                 z3="2.04067">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.501232"
                                 y3="-2.577417"
                                 z3="2.040451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.452868"
                                 y3="-2.942126"
                                 z3="-0.235808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.396791"
                                 y3="-3.115329"
                                 z3="-1.732957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.534622"
                                 y3="-2.828687"
                                 z3="-0.45522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.581833"
                                 y3="-4.152099"
                                 z3="0.264475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.180768"
                                 y3="-0.668048"
                                 z3="-0.961497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.028072"
                                 y3="1.566999"
                                 z3="1.159518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.382631"
                                 y3="1.79308"
                                 z3="-0.56895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.370044"
                                 y3="-2.20406"
                                 z3="0.831437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.403131"
                                 y3="-0.876221"
                                 z3="2.014725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.463918"
                                 y3="0.413663"
                                 z3="-0.355852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.494883"
                                 y3="1.747225"
                                 z3="0.821578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.480086"
                                 y3="-2.253361"
                                 z3="2.226523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.845307"
                                 y3="-2.022898"
                                 z3="0.500036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.223764"
                                 y3="-0.445704"
                                 z3="1.867422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.759731"
                                 y3="0.199992"
                                 z3="2.648362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.548468"
                                 y3="1.2269"
                                 z3="-1.781681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.53973"
                                 y3="2.760854"
                                 z3="-0.919987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.552607"
                                 y3="1.714609"
                                 z3="2.110835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.327116"
                                 y3="1.654771"
                                 z3="1.997153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.847581"
                                 y3="0.932737"
                                 z3="1.576856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.623824"
                                 y3="1.821724"
                                 z3="0.607428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.554946"
                                 y3="3.92569"
                                 z3="0.88246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.306014"
                                 y3="3.744242"
                                 z3="0.542561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.727049"
                                 y3="3.968131"
                                 z3="2.220598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.820591"
                                 y3="-0.341703"
                                 z3="-2.801603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.454965"
                                 y3="1.399203"
                                 z3="1.169337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.314171"
                                 y3="0.467581"
                                 z3="-2.160929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a51" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a56" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a24 a58" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 34 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.7057999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,14,8,12,13,6,7,20,25,10,11,4,5,24,19,15,23,22,9,3,16,18,1,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,18.3,19.3,22.3,23.3/rA:59ClNCCCCCCCCCCCCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;;s9;s9;s10;s11;s12s13;s2;s9;s2;s1s16;s16;s15;s17;;s18s22;s19s22;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3355825 0.0666780 0.0640672</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= 309 310 310 310 310 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 24753 NPrTT= 121904 LenC2= 19052 LenP2D= 56503.</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= 326 RedAO= T EigKep= 4.73D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 306 306 306 306 306 MxSgAt= 59 MxSgA2= 59.</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">-1409.59801125009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.75816033418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160149084098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.17152435350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.413364019316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16932824720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002196106298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19535355372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026025306518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19742114290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002067589177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19750770705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086564156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19753334949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025642432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19768993729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156587805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19769751784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007580544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19769456285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002954983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19769891023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004347377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19769901025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19769901162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19769901175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19769901175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1410.19769901</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">1.405510077935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.914912653739e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.791050729575e+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">IVT=      341408 IEndB=      341408 NGot=   939524096 MDV=   939305931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305931 LenY=   939199214</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">Fock matrices will be formed incrementally for  20 cycles.</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">7.92558536e-02 1.09699416e-01 7.27033103e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">17 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026442541 -0.013955367 -0.035418373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005142780 0.005661513 0.001396173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014521417 -0.009495737 -0.002712077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002153227 -0.009545258 0.004501434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001510480 -0.012432550 -0.000852176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200133 -0.003657947 -0.001525081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720083 -0.003771815 0.000983973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000361243 -0.006549568 0.000698194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627795 0.000516227 0.003331104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000865168 0.003790103 -0.000140367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373253 -0.003778547 0.001786733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001937603 0.002344524 0.000759583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955937 -0.002323047 0.001942725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004674353 -0.000715714 0.001251296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007216813 0.011314683 -0.014591544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035317572 -0.005848034 0.006035496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022408903 0.018227766 0.005470116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025823094 0.010794130 0.020497970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013529315 0.004725385 0.004013641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002831964 0.009345641 -0.010965396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006049123 0.012504823 0.006929462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037467401 0.007568771 -0.005659855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008029217 -0.006974178 -0.014232851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016238859 0.001482331 0.023869599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013002646 -0.007064888 -0.004710047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013679798 -0.002680877 0.002778481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001600096 0.007178961 0.003383657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005174126 0.003975761 -0.003510141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005280973 0.007121091 -0.003176509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006065343 0.004541377 -0.000279844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007392508 -0.002008772 0.002840142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004062464 -0.001953527 0.006110118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007584961 -0.002057094 0.001986967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186143 -0.003549910 -0.006770415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007689593 0.001188791 -0.002472753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371267 -0.008187549 0.000808829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064755 -0.002238308 -0.009006520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005502549 0.001797127 0.005865229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002469878 0.004213454 -0.004993243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004362771 -0.004480606 -0.002934510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005160639 0.003244961 0.005470739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004182149 -0.002025436 -0.006631478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003613408 0.006650949 0.001485623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789538 -0.006242143 0.004491936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004005875 -0.002818141 -0.006452908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342750 -0.000993936 0.002712933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003321722 0.002435520 0.007170691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085682 -0.008115824 -0.001631978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004637510 0.007640442 0.005742631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011758830 -0.003731695 0.005054384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003114504 -0.007853840 0.002067173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005799296 -0.000553178 0.004230465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002631343 0.002558856 0.007574981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004119861 0.004362603 -0.004728764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003909566 -0.001522779 -0.004238328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380168 0.003625925 0.006053691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002444091 -0.000538548 -0.004419326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007721960 0.001322521 0.000789064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967393 -0.002469424 -0.008030750</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037467401</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008482440</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">-1410.22813444922</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22815520397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020754749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22815520958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22815528172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22815528635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22815528774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22815528779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22815528784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1410.22815529</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">1.403671895933e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.778130076477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.723782086804e+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">IVT=      341408 IEndB=      341408 NGot=   939524096 MDV=   939305931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305931 LenY=   939199214</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">Fock matrices will be formed incrementally for  20 cycles.</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="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V 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="326">-100.697350 -13.982387 -9.962576 -9.923807 -9.922725 -9.917089 -9.916688 -9.914124 -9.913996 -9.911765 -9.909551 -9.907943 -9.903871 -9.903425 -9.890000 -9.889979 -9.888178 -9.888097 -9.887552 -9.885262 -9.884723 -9.884435 -9.882874 -9.882262 -9.881847 -9.176379 -7.001875 -6.988546 -6.988245 -0.827988 -0.808030 -0.760474 -0.754320 -0.738867 -0.721216 -0.694149 -0.676155 -0.668524 -0.664708 -0.662246 -0.655746 -0.636654 -0.603682 -0.566040 -0.555050 -0.546303 -0.542798 -0.533726 -0.528579 -0.505554 -0.494946 -0.490151 -0.478820 -0.459067 -0.438323 -0.432072 -0.421646 -0.407990 -0.405322 -0.404786 -0.393830 -0.388536 -0.386200 -0.383410 -0.380692 -0.379233 -0.375894 -0.365181 -0.362091 -0.357399 -0.352706 -0.336714 -0.329332 -0.328473 -0.328178 -0.327695 -0.319982 -0.314300 -0.311229 -0.310088 -0.302740 -0.298589 -0.297397 -0.294424 -0.291451 -0.290434 -0.289449 -0.274407 -0.269899 -0.265228 -0.259828 -0.258516 -0.258181 -0.250071 -0.245791 -0.221426 -0.196233 -0.156192 -0.068484 -0.043363 -0.013311 0.009783 0.076079 0.080266 0.085910 0.093021 0.094663 0.098977 0.100641 0.103573 0.104158 0.110522 0.111249 0.114118 0.120797 0.121486 0.124489 0.127452 0.129448 0.133738 0.137473 0.139366 0.144535 0.146523 0.152008 0.156003 0.156610 0.163202 0.172237 0.175932 0.179146 0.181672 0.186339 0.188972 0.192624 0.194076 0.194528 0.198072 0.200208 0.202563 0.203894 0.209381 0.209947 0.213192 0.214015 0.216602 0.219481 0.219938 0.222116 0.228091 0.230905 0.231804 0.239203 0.242197 0.246484 0.259648 0.266922 0.269044 0.273053 0.276654 0.283992 0.288418 0.292104 0.296743 0.300127 0.304180 0.310832 0.312408 0.314699 0.318677 0.324445 0.325121 0.335112 0.337889 0.342084 0.344938 0.350027 0.359213 0.361932 0.365445 0.368456 0.371634 0.376760 0.380775 0.384859 0.393200 0.394458 0.397391 0.403754 0.405956 0.415336 0.418352 0.423836 0.433417 0.436033 0.444319 0.449499 0.451434 0.455953 0.460186 0.467612 0.469715 0.485128 0.485889 0.489294 0.489981 0.502290 0.506910 0.511725 0.519010 0.529415 0.537452 0.543258 0.548150 0.559204 0.565067 0.573370 0.582360 0.596415 0.609219 0.622340 0.632116 0.641480 0.663833 0.690643 0.703360 0.711785 0.715863 0.718516 0.727218 0.727391 0.753090 0.776379 0.797266 0.806478 0.824717 0.843786 0.850855 0.864998 0.874537 0.893758 0.909474 0.920603 0.936742 0.938827 0.946542 0.954240 0.959137 0.963170 0.973205 0.986441 0.991304 1.000418 1.007355 1.010556 1.026019 1.037728 1.053936 1.062722 1.081698 1.098020 1.099504 1.108638 1.112193 1.115777 1.117765 1.120897 1.125793 1.140069 1.142257 1.149038 1.163669 1.170575 1.174188 1.175089 1.190311 1.203195 1.214019 1.219316 1.224614 1.227712 1.256456 1.272388 1.284201 1.305967 1.325873 1.366126 1.381412 1.389847 1.392923 1.416336 1.436119 1.440059 1.484498 1.497939 1.516237 1.662009 5.890331 5.923661 5.938085 8.865637 22.324868 22.469010 22.491229 22.514744 22.549539 22.566060 22.591473 22.600165 22.610200 22.621079 22.628889 22.648547 22.659595 22.671475 22.674695 22.681280 22.683761 22.686150 22.707559 22.709113 22.753503 22.774030 22.799068 31.574350 217.773130</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.403671895933D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11094.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T11:52:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
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                            delimiter="|"
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                            size="326">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">0.74381 1.22405 0.97447 1.00931 1.08777 0.91961 1.79638 1.80049 1.79225 0.22742 0.22761 0.22773 0.84671 0.89353 0.79474 0.80285 0.92212 0.71924 1.15941 0.83071 0.83513 0.78993 1.17176 0.92247 0.92795 0.33471 0.05098 0.03120 1.17431 0.81404 0.73232 0.52603 0.92197 0.80183 0.89322 0.11147 -0.06785 0.01332 1.17423 0.81416 0.72254 0.62337 0.90286 0.87989 0.90374 0.19062 0.10043 0.18307 1.17423 0.81414 0.72268 0.62716 0.92580 0.87475 0.88775 0.21002 0.08486 0.15736 1.17425 0.81421 0.72283 0.61501 0.91962 0.86852 0.89009 0.20285 0.08638 0.12933 1.17425 0.81421 0.72266 0.61860 0.90272 0.87418 0.90179 0.18195 0.10773 0.13396 1.17426 0.81425 0.72510 0.60320 0.89989 0.90898 0.86925 0.17544 0.15040 0.06518 1.17424 0.81398 0.71865 0.62442 0.86988 0.87226 0.91295 0.01996 0.04335 0.14418 1.17426 0.81418 0.72427 0.62157 0.87548 0.88296 0.91666 0.08347 0.14700 0.21969 1.17426 0.81418 0.72429 0.62122 0.88447 0.89731 0.89319 0.10890 0.17724 0.16512 1.17425 0.81422 0.72392 0.61003 0.87819 0.90092 0.89966 0.11442 0.14745 0.15363 1.17425 0.81422 0.72395 0.60981 0.87138 0.89057 0.91680 0.08727 0.13239 0.19574 1.17425 0.81426 0.72497 0.60197 0.91659 0.86915 0.89249 0.17322 0.06529 0.15802 1.17420 0.81410 0.72457 0.70839 0.84628 0.95016 0.88823 0.09709 0.23311 0.14037 1.17433 0.81380 0.75312 0.36118 0.91901 0.79101 0.90230 -0.10331 0.13893 -0.48393 1.17424 0.81420 0.73245 0.59978 0.94603 0.87077 0.85071 0.20580 0.04209 0.12274 1.17432 0.81374 0.73517 0.77925 0.89899 0.84109 0.87003 0.14461 0.24376 0.03005 1.17432 0.81391 0.75046 0.53596 0.92672 0.77982 0.93461 0.08033 0.22882 0.20469 1.17436 0.81393 0.75279 0.47631 0.90882 0.82202 0.88308 0.01518 0.16855 0.12905 1.17420 0.81427 0.72496 0.68751 0.92758 0.87740 0.92480 0.24434 0.14071 0.24510 1.17431 0.81386 0.76002 0.37859 0.91768 0.79354 0.92575 -0.11313 0.16570 -0.35528 1.17430 0.81392 0.74740 0.53280 0.90979 0.79829 0.94284 0.09642 0.22837 0.19636 1.17430 0.81391 0.74708 0.56986 0.93257 0.78439 0.93111 0.15519 0.24153 0.12318 1.17437 0.81386 0.75380 0.52839 0.90219 0.83168 0.89259 0.08472 0.19957 0.19675 0.52200 0.27361 0.52303 0.26568 0.51584 0.26633 0.52440 0.27126 0.51558 0.26206 0.51903 0.28487 0.52022 0.27847 0.51870 0.27970 0.52029 0.28038 0.51871 0.28730 0.52055 0.28079 0.51954 0.25522 0.52029 0.27478 0.51916 0.25870 0.51914 0.25903 0.52027 0.27491 0.51882 0.27836 0.51985 0.27491 0.51989 0.27488 0.51880 0.27838 0.52018 0.27551 0.51884 0.28733 0.52082 0.23249 0.51946 0.23218 0.52302 0.29338 0.52314 0.24094 0.52100 0.23266 0.52444 0.22646 0.51866 0.25813 0.51151 0.25063 0.51515 0.26403 0.51639 0.22329 0.52162 0.24189 0.52241 0.25418</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl N C C C 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 H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.010078 -0.054256 0.079347 -0.494909 -0.478747 -0.423080 -0.432058 -0.385948 -0.193872 -0.459543 -0.460177 -0.416681 -0.416376 -0.390219 -0.576495 0.733551 -0.358800 -0.531004 -0.429641 -0.144079 -0.760880 0.538971 -0.440487 -0.473128 -0.377919 0.204388 0.211286 0.217827 0.204341 0.222355 0.196103 0.201312 0.201595 0.199328 0.193990 0.198664 0.225240 0.204930 0.222146 0.221829 0.204817 0.202817 0.205237 0.205231 0.202821 0.204313 0.193826 0.246687 0.248360 0.183609 0.235913 0.246330 0.249107 0.223212 0.237855 0.220822 0.260319 0.236489 0.223408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="326">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">0.74383 1.22402 0.97471 1.00994 1.08654 0.93026 1.79789 1.79835 1.79133 0.22778 0.22815 0.22839 0.86011 0.86188 0.77577 0.87447 0.90586 0.76036 1.15945 0.83082 0.82875 0.79577 1.13427 0.90303 0.95361 0.33175 0.07961 0.09239 1.17441 0.81410 0.73056 0.54729 0.90275 0.77849 0.88827 0.09290 -0.04388 0.04200 1.17429 0.81419 0.72188 0.63787 0.88139 0.87048 0.90833 0.16260 0.10312 0.18796 1.17428 0.81416 0.72130 0.64420 0.92363 0.86454 0.87392 0.20068 0.08341 0.15357 1.17430 0.81424 0.72183 0.63244 0.91679 0.85654 0.87993 0.18903 0.08720 0.12990 1.17430 0.81423 0.72175 0.63448 0.88530 0.86269 0.90612 0.14748 0.11063 0.15547 1.17430 0.81428 0.72373 0.62180 0.88367 0.90420 0.86657 0.14876 0.15282 0.08936 1.17429 0.81400 0.71819 0.63520 0.85307 0.87104 0.90753 0.01702 0.05785 0.15803 1.17431 0.81420 0.72325 0.63666 0.86403 0.87198 0.91513 0.07691 0.14581 0.21730 1.17432 0.81420 0.72357 0.63537 0.87692 0.89523 0.87769 0.10933 0.18509 0.14792 1.17430 0.81424 0.72256 0.62867 0.86778 0.89770 0.88774 0.11353 0.15325 0.14157 1.17430 0.81424 0.72268 0.62856 0.85846 0.88066 0.91404 0.07972 0.13226 0.19532 1.17431 0.81428 0.72344 0.62334 0.90745 0.86196 0.88216 0.16669 0.07820 0.15177 1.17429 0.81413 0.72574 0.71109 0.82948 0.93720 0.88168 0.10281 0.20928 0.14711 1.17439 0.81384 0.75374 0.40024 0.91170 0.79424 0.87587 -0.10811 0.08833 -0.39191 1.17433 0.81424 0.73144 0.61435 0.94099 0.85961 0.82699 0.19499 0.04544 0.11626 1.17450 0.81373 0.73465 0.82275 0.89109 0.81538 0.82049 0.13665 0.21027 0.02635 1.17437 0.81394 0.75016 0.55339 0.91593 0.79244 0.90845 0.07985 0.21533 0.19460 1.17443 0.81397 0.75335 0.49638 0.89762 0.78238 0.90027 0.01510 0.19264 0.11869 1.17424 0.81432 0.72358 0.69865 0.92190 0.86583 0.92147 0.23876 0.13834 0.24036 1.17439 0.81392 0.75851 0.42562 0.90396 0.79673 0.89573 -0.09899 0.10793 -0.31572 1.17435 0.81394 0.74863 0.55325 0.89801 0.80564 0.92022 0.10431 0.22031 0.18766 1.17435 0.81396 0.74627 0.58243 0.91707 0.80014 0.90340 0.14577 0.23303 0.14153 1.17440 0.81394 0.75352 0.53159 0.89719 0.80604 0.90558 0.06321 0.22798 0.18992 0.51294 0.31004 0.51846 0.28261 0.51076 0.28182 0.51891 0.27462 0.51105 0.28064 0.51324 0.29630 0.51509 0.28857 0.51305 0.29196 0.51509 0.28896 0.51323 0.29817 0.51529 0.28837 0.51306 0.25645 0.51505 0.29286 0.51462 0.26584 0.51470 0.26553 0.51467 0.28985 0.51332 0.28901 0.51483 0.28468 0.51479 0.28432 0.51326 0.28927 0.51518 0.28384 0.51340 0.29960 0.51729 0.24645 0.51453 0.24975 0.51336 0.31655 0.51948 0.25425 0.51628 0.25186 0.51820 0.25612 0.51341 0.26665 0.50818 0.26139 0.51004 0.27125 0.51208 0.23284 0.51728 0.25835 0.51592 0.26459</matrix>
                  </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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl N C C C 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 H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.079659 -0.109433 0.073122 -0.462091 -0.453691 -0.402213 -0.412448 -0.379491 -0.206225 -0.439579 -0.439637 -0.401348 -0.400234 -0.383605 -0.532798 0.687662 -0.318645 -0.445852 -0.398455 -0.144836 -0.737427 0.537930 -0.426339 -0.457942 -0.363349 0.177020 0.198922 0.207416 0.206470 0.208314 0.190467 0.196340 0.194988 0.195946 0.188594 0.196335 0.230488 0.192088 0.219544 0.219777 0.195480 0.197664 0.200489 0.200888 0.197472 0.200982 0.187002 0.236253 0.235723 0.170094 0.226274 0.231860 0.225678 0.219941 0.230428 0.218713 0.255075 0.224364 0.219491</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.06468024e-01 2.52018784e-01 9.02415038e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2706 0.6406 2.2937</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3968</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.6362 -161.5227 -159.5162</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7235 5.3759 2.2459</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9221 -1.9643 0.0422 1.7235 5.3759 2.2459</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.3768 29.7886 34.3357 -29.8578 2.5027 48.5938 -42.4041 15.8178 18.9958 -9.0342</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19044.6598 -2581.3482 -1934.6344 70.1685 227.7253 -15.8446 -147.1563 287.6751 -140.8385 -3616.1004 -3525.1961 -750.1454 -25.6827 75.2965 0.2976</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">-1410.2281553</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.478E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.25E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.429063,-1.4604381,0.0313751,1.2814156,3.99682,1.6698052</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H34Cl1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.106468 0.2520188 0.902415</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="3.56195804"
                        y3="-1.12043772"
                        z3="-2.92303582">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018020 -0.000023927 -0.000023177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014942 -0.000032410 0.000041043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013640 0.000054683 -0.000036692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001975 -0.000002514 0.000005652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005031 0.000000598 0.000020063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007076 -0.000009326 0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001898 -0.000011080 0.000016960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001169 0.000008839 0.000013594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006560 0.000004689 0.000019840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002295 -0.000005728 0.000001832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005440 0.000005693 -0.000007570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000361 -0.000003047 -0.000006500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007350 0.000007028 0.000000148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005571 0.000004127 -0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006776 -0.000010883 0.000004517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000794 -0.000004215 -0.000026480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019817 -0.000007051 -0.000053055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019840 0.000016362 0.000049867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000019287 0.000003794 0.000011262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017440 -0.000012556 -0.000027886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003703 -0.000000838 -0.000002092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000027578 -0.000002196 0.000009638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010873 -0.000009553 -0.000016244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000032712 -0.000003145 -0.000020457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015080 0.000009563 0.000013710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019693 -0.000011112 0.000017116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003200 0.000011432 0.000004873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006571 -0.000000547 0.000004738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002762 -0.000001548 -0.000001703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001510 -0.000007164 -0.000003613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001764 0.000005187 0.000010353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005874 0.000005146 0.000006273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003177 -0.000001482 0.000005371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004268 -0.000004546 0.000001868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003999 -0.000005651 0.000004841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003381 -0.000006996 0.000013597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002826 -0.000001586 -0.000006368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005105 0.000007301 -0.000004890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002082 0.000000860 -0.000012548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002131 -0.000002693 0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003449 0.000006307 0.000005051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002340 0.000000906 -0.000005090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000942 0.000008979 -0.000001213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000766 0.000005753 0.000010248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000651 -0.000001959 0.000001685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000004739 0.000003561 -0.000002409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000001027 0.000009686 0.000004146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000005913 -0.000007845 -0.000013357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000001610 0.000002538 -0.000009054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000010121 -0.000003674 0.000009006</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000002570 0.000002539 -0.000003910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000008255 0.000004819 0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000002709 0.000007158 -0.000012998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000003081 0.000004207 -0.000012260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000000660 0.000000718 -0.000003268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000000640 -0.000007402 0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000000212 0.000005699 -0.000000358</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000004609 -0.000011352 -0.000006465</array>
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                  </atom>
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                        id="a2"
                        x3="-4.38930994"
                        y3="1.17921648"
                        z3="0.17299449"/>
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                        y3="-0.30957801"
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                        y3="-2.61733473"
                        z3="-0.74390093"/>
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                        x3="-5.60054873"
                        y3="-3.05742227"
                        z3="0.09848766"/>
                  <atom elementType="C"
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                        y3="-0.23056885"
                        z3="-0.05662425"/>
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                        x3="5.48569704"
                        y3="1.08181113"
                        z3="0.27290764"/>
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                        y3="-1.26385167"
                        z3="1.09637499"/>
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                        y3="1.67709506"
                        z3="-0.79178447"/>
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                        id="a16"
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                        y3="0.03272754"
                        z3="-0.35844153"/>
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                        x3="-4.42159051"
                        y3="1.95969997"
                        z3="1.44629225"/>
                  <atom elementType="C"
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                        x3="2.60929694"
                        y3="-0.30623045"
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                        x3="-1.91119887"
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                        z3="-0.38685585"/>
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                        x3="-4.49875776"
                        y3="3.48659051"
                        z3="1.2519825"/>
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                        x3="0.43395291"
                        y3="0.57057069"
                        z3="-0.85534796"/>
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                        x3="1.25004381"
                        y3="-0.05525853"
                        z3="-1.83584609"/>
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                        x3="1.04664755"
                        y3="0.91887411"
                        z3="0.38282248"/>
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                        x3="-0.98666475"
                        y3="0.82275403"
                        z3="-1.1706662"/>
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                        x3="-3.41846271"
                        y3="-0.59273582"
                        z3="0.95931825"/>
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                        x3="-5.55139925"
                        y3="-0.29782233"
                        z3="2.25043742"/>
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                        x3="-6.49049785"
                        y3="-0.4286456"
                        z3="0.74124632"/>
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                        id="a29"
                        x3="-3.44784101"
                        y3="-0.83356898"
                        z3="-1.53236419"/>
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                        x3="-5.23135451"
                        y3="-0.75752584"
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                        id="a31"
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                        y3="-2.62202818"
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                        x3="-6.5012318"
                        y3="-2.57741723"
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                        x3="-3.4528685"
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                        x3="-4.39679081"
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                        x3="-6.53462242"
                        y3="-2.82868667"
                        z3="-0.4552203"/>
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                        x3="-5.58183347"
                        y3="-4.15209908"
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                        id="a37"
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                        y3="-0.66804751"
                        z3="-0.96149677"/>
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                        id="a38"
                        x3="5.02807162"
                        y3="1.56699873"
                        z3="1.15951752"/>
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                        y3="-2.20405995"
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                        y3="-0.87622061"
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                        id="a42"
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                        z3="-0.35585209"/>
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                        id="a43"
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                        id="a44"
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                        y3="-2.25336067"
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                        id="a45"
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                        id="a46"
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                        id="a47"
                        x3="6.75973085"
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                        x3="-3.53973047"
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                        x3="-3.55260734"
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                        z3="2.11083508"/>
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                        id="a51"
                        x3="-5.32711647"
                        y3="1.65477118"
                        z3="1.99715296"/>
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                        id="a52"
                        x3="2.8475812"
                        y3="0.93273708"
                        z3="1.57685589"/>
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                        id="a53"
                        x3="-1.62382425"
                        y3="1.8217239"
                        z3="0.60742809"/>
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                        id="a54"
                        x3="-3.55494626"
                        y3="3.92568963"
                        z3="0.88245969"/>
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                        id="a55"
                        x3="-5.30601407"
                        y3="3.74424215"
                        z3="0.54256084"/>
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                        id="a56"
                        x3="-4.72704864"
                        y3="3.96813149"
                        z3="2.22059823"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.82059062"
                        y3="-0.341703"
                        z3="-2.80160258"/>
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                        id="a58"
                        x3="0.45496513"
                        y3="1.39920272"
                        z3="1.16933673"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.31417117"
                        y3="0.4675811"
                        z3="-2.16092872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.7057999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,14,8,12,13,6,7,20,25,10,11,4,5,24,19,15,23,22,9,3,16,18,1,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,18.3,19.3,22.3,23.3/rA:59ClNCCCCCCCCCCCCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;;s9;s9;s10;s11;s12s13;s2;s9;s2;s1s16;s16;s15;s17;;s18s22;s19s22;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s23;s24;s25;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131486</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H34ClN)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.56196"
                        y3="-1.12044"
                        z3="-2.92304"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.38931"
                        y3="1.17922"
                        z3="0.17299"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.35117"
                        y3="-0.30958"
                        z3="0.40212"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.5672"
                        y3="-0.77124"
                        z3="1.25182"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.34854"
                        y3="-1.08318"
                        z3="-0.94336"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.60638"
                        y3="-2.30617"
                        z3="1.44715"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.38478"
                        y3="-2.61734"
                        z3="-0.7439"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.60055"
                        y3="-3.05742"
                        z3="0.09849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.71568"
                        y3="-0.23057"
                        z3="-0.05662"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.4857"
                        y3="1.08181"
                        z3="0.27291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.89071"
                        y3="-1.26385"
                        z3="1.09638"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.97909"
                        y3="0.80179"
                        z3="0.56375"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.38555"
                        y3="-1.53834"
                        z3="1.3862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.15004"
                        y3="-0.23113"
                        z3="1.70282"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3611"
                        y3="1.6771"
                        z3="-0.79178"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.24528"
                        y3="0.03273"
                        z3="-0.35844"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.42159"
                        y3="1.9597"
                        z3="1.44629"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6093"
                        y3="-0.30623"
                        z3="-1.57555"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.40604"
                        y3="0.65319"
                        z3="0.61309"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.9112"
                        y3="1.4482"
                        z3="-0.38686"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.49876"
                        y3="3.48659"
                        z3="1.25198"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.43395"
                        y3="0.57057"
                        z3="-0.85535"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.25004"
                        y3="-0.05526"
                        z3="-1.83585"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.04665"
                        y3="0.91887"
                        z3="0.38282"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.98667"
                        y3="0.82275"
                        z3="-1.17067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.41846"
                        y3="-0.59274"
                        z3="0.95932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.5514"
                        y3="-0.29782"
                        z3="2.25044"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.4905"
                        y3="-0.42865"
                        z3="0.74125"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.44784"
                        y3="-0.83357"
                        z3="-1.53236"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.23135"
                        y3="-0.75753"
                        z3="-1.53119"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.7229"
                        y3="-2.62203"
                        z3="2.04067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.50123"
                        y3="-2.57742"
                        z3="2.04045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.45287"
                        y3="-2.94213"
                        z3="-0.23581"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.39679"
                        y3="-3.11533"
                        z3="-1.73296"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.53462"
                        y3="-2.82869"
                        z3="-0.45522"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.58183"
                        y3="-4.1521"
                        z3="0.26448"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.18077"
                        y3="-0.66805"
                        z3="-0.9615"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.02807"
                        y3="1.5670"
                        z3="1.15952"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.38263"
                        y3="1.79308"
                        z3="-0.56895"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.37004"
                        y3="-2.20406"
                        z3="0.83144"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.40313"
                        y3="-0.87622"
                        z3="2.01472"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.46392"
                        y3="0.41366"
                        z3="-0.35585"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.49488"
                        y3="1.74723"
                        z3="0.82158"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.48009"
                        y3="-2.25336"
                        z3="2.22652"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.84531"
                        y3="-2.0229"
                        z3="0.50004"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.22376"
                        y3="-0.4457"
                        z3="1.86742"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.75973"
                        y3="0.19999"
                        z3="2.64836"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.54847"
                        y3="1.2269"
                        z3="-1.78168"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.53973"
                        y3="2.76085"
                        z3="-0.91999"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.55261"
                        y3="1.71461"
                        z3="2.11084"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.32712"
                        y3="1.65477"
                        z3="1.99715"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.84758"
                        y3="0.93274"
                        z3="1.57686"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.62382"
                        y3="1.82172"
                        z3="0.60743"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.55495"
                        y3="3.92569"
                        z3="0.88246"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.30601"
                        y3="3.74424"
                        z3="0.54256"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.72705"
                        y3="3.96813"
                        z3="2.2206"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.82059"
                        y3="-0.3417"
                        z3="-2.8016"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.45497"
                        y3="1.3992"
                        z3="1.16934"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.31417"
                        y3="0.46758"
                        z3="-2.16093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <formula concise="C 23 H 34 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.7057999999998</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/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,14,8,12,13,6,7,20,25,10,11,4,5,24,19,15,23,22,9,3,16,18,1,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,18.3,19.3,22.3,23.3/rA:59ClNCCCCCCCCCCCCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;;s9;s9;s10;s11;s12s13;s2;s9;s2;s1s16;s16;s15;s17;;s18s22;s19s22;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s23;s24;s25;/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-26606.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=000131486-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">000131486</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 14 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 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 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 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="59">3 2 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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">0.000321 0.000082 0.096570 0.022576</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.836129e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2240.4479341184</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">748</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H34ClN</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="3.53451"
                                 y3="-2.058177"
                                 z3="-2.098773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.517575"
                                 y3="1.164675"
                                 z3="-0.403598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.480361"
                                 y3="-0.105004"
                                 z3="0.406953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.720027"
                                 y3="-0.20503"
                                 z3="1.338128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.433187"
                                 y3="-1.354738"
                                 z3="-0.512132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.758867"
                                 y3="-1.531791"
                                 z3="2.134299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.46922"
                                 y3="-2.67908"
                                 z3="0.287583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.70849"
                                 y3="-2.762296"
                                 z3="1.20338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.5959"
                                 y3="-0.070936"
                                 z3="0.195477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.350011"
                                 y3="1.275293"
                                 z3="-0.01151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.739658"
                                 y3="-0.54951"
                                 z3="1.671287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.834896"
                                 y3="1.160255"
                                 z3="0.406937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.226004"
                                 y3="-0.65987"
                                 z3="2.086612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.975005"
                                 y3="0.67633"
                                 z3="1.869746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.462253"
                                 y3="1.248471"
                                 z3="-1.459615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.134404"
                                 y3="0.024751"
                                 z3="-0.225663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.592196"
                                 y3="2.391163"
                                 z3="0.445897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.537533"
                                 y3="-0.78582"
                                 z3="-1.219363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.263139"
                                 y3="0.970244"
                                 z3="0.390888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.024555"
                                 y3="1.225459"
                                 z3="-0.958553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.669643"
                                 y3="3.709098"
                                 z3="-0.349185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.337485"
                                 y3="0.271487"
                                 z3="-0.971407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.185901"
                                 y3="-0.682899"
                                 z3="-1.594608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.91039"
                                 y3="1.098716"
                                 z3="0.03718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.073796"
                                 y3="0.352371"
                                 z3="-1.3991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.564067"
                                 y3="-0.124724"
                                 z3="1.05549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.73688"
                                 y3="0.630607"
                                 z3="2.061342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.628597"
                                 y3="-0.111986"
                                 z3="0.708539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.515847"
                                 y3="-1.34891"
                                 z3="-1.127716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.298852"
                                 y3="-1.307653"
                                 z3="-1.204497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.892754"
                                 y3="-1.567604"
                                 z3="2.827941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.670411"
                                 y3="-1.555593"
                                 z3="2.762684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.552041"
                                 y3="-2.756687"
                                 z3="0.907953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.448775"
                                 y3="-3.533294"
                                 z3="-0.416884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.626035"
                                 y3="-2.791002"
                                 z3="0.579929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.690376"
                                 y3="-3.697014"
                                 z3="1.79684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.090382"
                                 y3="-0.828162"
                                 z3="-0.443731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.863354"
                                 y3="2.068949"
                                 z3="0.591963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.269943"
                                 y3="1.585604"
                                 z3="-1.071013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.231261"
                                 y3="-1.525087"
                                 z3="1.793997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.222489"
                                 y3="0.167158"
                                 z3="2.342315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.34936"
                                 y3="0.442582"
                                 z3="-0.265111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.338624"
                                 y3="2.137671"
                                 z3="0.275486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.297607"
                                 y3="-0.974375"
                                 z3="3.145997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.714774"
                                 y3="-1.452739"
                                 z3="1.483349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.044039"
                                 y3="0.56358"
                                 z3="2.135224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.554045"
                                 y3="1.445327"
                                 z3="2.550704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.617249"
                                 y3="0.434831"
                                 z3="-2.188755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.641322"
                                 y3="2.185827"
                                 z3="-2.018342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.743048"
                                 y3="2.448477"
                                 z3="1.175612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.512963"
                                 y3="2.31927"
                                 z3="1.048746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.673696"
                                 y3="1.621287"
                                 z3="1.171614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.769421"
                                 y3="1.972309"
                                 z3="-0.191856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.716735"
                                 y3="3.97742"
                                 z3="-0.839191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.455765"
                                 y3="3.646205"
                                 z3="-1.123384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.929582"
                                 y3="4.536141"
                                 z3="0.33685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.787521"
                                 y3="-1.340864"
                                 z3="-2.374059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.292836"
                                 y3="1.845455"
                                 z3="0.547492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.369241"
                                 y3="-0.376716"
                                 z3="-2.170575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a51" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a56" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a24 a58" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 34 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.7057999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,14,8,12,13,6,7,20,25,10,11,4,5,24,19,15,23,22,9,3,16,18,1,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:9.3,10.3,15.3,16.3,18.3,19.3,22.3,23.3/rA:59ClNCCCCCCCCCCCCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;;s9;s9;s10;s11;s12s13;s2;s9;s2;s1s16;s16;s15;s17;;s18s22;s19s22;s20s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3355825 0.0666780 0.0640672</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= 24753 NPrTT= 121904 LenC2= 19052 LenP2D= 56503.</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= 326 RedAO= T EigKep= 4.73D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 306 306 306 306 306 MxSgAt= 59 MxSgA2= 59.</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">-1409.69138646776</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.83033606846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138949600707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.20417829396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373842225496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.19988276236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004295531600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22572046763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025837705268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22768060253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001960134900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22777958236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098979830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22781328631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033703950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22810608311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292796803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22811617178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010088664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22811268014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003491635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22811745730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004777162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22811757511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22811757714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22811757741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.22811757747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1410.22811758</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">1.403672196161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.778130611728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.723782363871e+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">IVT=      341956 IEndB=      341956 NGot=   939524096 MDV=   939305383</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305383 LenY=   939198666</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">Fock matrices will be formed incrementally for  20 cycles.</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523176 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 6.53D+02 1.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.37D+02 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 3.31D-01 4.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.45D-04 6.50D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.36D-08 9.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.28D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 9.32D-16 2.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 793 with 180 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 282.08 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">384.666 -26.688 244.116 6.971 17.663 217.462</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">583.488 -79.446 418.358 12.719 72.341 384.513</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">PT9550.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T12:32:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-100.69735 -13.98237 -9.96257 -9.92380 -9.92272 -9.91709 -9.91669 -9.91412 -9.91400 -9.91176 -9.90954 -9.90794 -9.90386 -9.90342 -9.89000 -9.88998 -9.88818 -9.88810 -9.88755 -9.88526 -9.88472 -9.88443 -9.88287 -9.88226 -9.88184 -9.17638 -7.00188 -6.98855 -6.98825 -0.82799 -0.80803 -0.76047 -0.75432 -0.73886 -0.72122 -0.69415 -0.67616 -0.66853 -0.66470 -0.66225 -0.65574 -0.63665 -0.60368 -0.56604 -0.55505 -0.54630 -0.54280 -0.53373 -0.52858 -0.50555 -0.49494 -0.49015 -0.47882 -0.45906 -0.43832 -0.43207 -0.42165 -0.40799 -0.40532 -0.40479 -0.39383 -0.38853 -0.38619 -0.38341 -0.38069 -0.37924 -0.37589 -0.36518 -0.36209 -0.35739 -0.35271 -0.33671 -0.32933 -0.32847 -0.32817 -0.32769 -0.31998 -0.31430 -0.31123 -0.31009 -0.30274 -0.29859 -0.29740 -0.29442 -0.29145 -0.29043 -0.28945 -0.27441 -0.26990 -0.26523 -0.25983 -0.25851 -0.25818 -0.25007 -0.24579 -0.22143 -0.19624 -0.15618</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.06849 -0.04337 -0.01331 0.00979 0.07608 0.08027 0.08592 0.09301 0.09466 0.09898 0.10064 0.10358 0.10416 0.11052 0.11125 0.11413 0.12080 0.12149 0.12449 0.12746 0.12945 0.13374 0.13746 0.13937 0.14454 0.14653 0.15201 0.15601 0.15662 0.16321 0.17224 0.17594 0.17915 0.18167 0.18634 0.18898 0.19263 0.19408 0.19454 0.19807 0.20021 0.20257 0.20389 0.20939 0.20995 0.21319 0.21402 0.21661 0.21948 0.21994 0.22212 0.22810 0.23091 0.23180 0.23920 0.24220 0.24648 0.25965 0.26695 0.26908 0.27307 0.27666 0.28399 0.28842 0.29213 0.29674 0.30013 0.30418 0.31085 0.31240 0.31470 0.31869 0.32444 0.32512 0.33510 0.33791 0.34206 0.34496 0.35004 0.35923 0.36194 0.36545 0.36845 0.37164 0.37677 0.38082 0.38490 0.39319 0.39447 0.39742 0.40376 0.40597 0.41533 0.41837 0.42383 0.43342 0.43604 0.44434 0.44950 0.45145 0.45595 0.46021 0.46761 0.46972 0.48512 0.48589 0.48930 0.48997 0.50230 0.50693 0.51175 0.51902 0.52942 0.53745 0.54324 0.54814 0.55921 0.56505 0.57337 0.58237 0.59642 0.60921 0.62233 0.63211 0.64148 0.66382 0.69062 0.70333 0.71177 0.71587 0.71852 0.72722 0.72739 0.75305 0.77635 0.79724 0.80649 0.82474 0.84378 0.85086 0.86501 0.87453 0.89376 0.90947 0.92062 0.93674 0.93884 0.94654 0.95425 0.95914 0.96318 0.97321 0.98644 0.99129 1.00042 1.00736 1.01060 1.02603 1.03774 1.05394 1.06273 1.08169 1.09802 1.09950 1.10864 1.11218 1.11578 1.11778 1.12090 1.12580 1.14007 1.14225 1.14903 1.16367 1.17058 1.17419 1.17510 1.19032 1.20319 1.21402 1.21931 1.22461 1.22770 1.25647 1.27238 1.28421 1.30598 1.32588 1.36614 1.38142 1.38984 1.39294 1.41633 1.43613 1.44007 1.48450 1.49794 1.51626 1.66202 5.89035 5.92366 5.93807 8.86563 22.32487 22.46901 22.49123 22.51475 22.54954 22.56607 22.59147 22.60016 22.61020 22.62108 22.62889 22.64855 22.65960 22.67148 22.67469 22.68128 22.68376 22.68615 22.70756 22.70912 22.75351 22.77404 22.79907 31.57436 217.77313</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl N C C C 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 H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.079698 -0.109375 0.073191 -0.462114 -0.453659 -0.402295 -0.412466 -0.379325 -0.205800 -0.439759 -0.439807 -0.401551 -0.400318 -0.383316 -0.532644 0.687836 -0.318803 -0.445892 -0.398475 -0.144950 -0.737425 0.537960 -0.426345 -0.458046 -0.363383 0.176960 0.198923 0.207420 0.206446 0.208302 0.190476 0.196338 0.194966 0.195928 0.188541 0.196311 0.230367 0.192121 0.219534 0.219777 0.195512 0.197709 0.200517 0.200878 0.197490 0.200952 0.186956 0.236198 0.235718 0.170141 0.226329 0.231826 0.225714 0.219945 0.230429 0.218725 0.255081 0.224417 0.219508</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl N C C C 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="25">-0.079698 -0.109375 0.250151 -0.055772 -0.038911 -0.015481 -0.021571 0.005528 0.024568 -0.028104 -0.024518 -0.003326 -0.001950 0.004592 -0.060727 0.687836 0.077668 -0.445892 -0.166648 0.080765 -0.068326 0.537960 -0.171264 -0.233629 -0.143875</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.35277460e-01 5.92356196e-01 7.21066645e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.84666092e+02 -2.66879287e+01 2.44115886e+02 6.97066558e+00 1.76633248e+01 2.17462291e+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">-13.3328 -6.7780 -3.2068 -0.0019 -0.0013 -0.0013 8.5525 17.6036 31.2254</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
