<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185537</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.89122"
                        y3="-0.45839"
                        z3="-2.32019"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.19723"
                        y3="-0.67603"
                        z3="2.23087"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.21322"
                        y3="1.81463"
                        z3="-2.27149"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.42984"
                        y3="0.29206"
                        z3="0.30437"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.59495"
                        y3="-0.87151"
                        z3="1.06429"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.90635"
                        y3="1.55183"
                        z3="-0.10315"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66375"
                        y3="-0.66229"
                        z3="-0.0847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5120"
                        y3="0.22657"
                        z3="-1.13765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4958"
                        y3="1.5118"
                        z3="-0.55255"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.58592"
                        y3="1.35282"
                        z3="-1.62125"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.09963"
                        y3="-2.03452"
                        z3="-0.61571"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7171"
                        y3="0.64382"
                        z3="-0.32937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5883"
                        y3="1.06503"
                        z3="1.27117"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.36541"
                        y3="0.12284"
                        z3="1.32634"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.68244"
                        y3="0.03415"
                        z3="0.95639"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.92884"
                        y3="1.61642"
                        z3="-1.10778"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.69247"
                        y3="-1.77604"
                        z3="-1.90471"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.26852"
                        y3="-2.99935"
                        z3="-0.90295"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.86017"
                        y3="0.34881"
                        z3="1.77733"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.33719"
                        y3="1.29014"
                        z3="-0.44401"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.75189"
                        y3="-2.71095"
                        z3="0.44644"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.82561"
                        y3="0.25584"
                        z3="0.58304"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.76816"
                        y3="1.47485"
                        z3="-0.67882"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.68128"
                        y3="0.27612"
                        z3="1.90152"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.7831"
                        y3="1.71428"
                        z3="0.26258"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.73308"
                        y3="1.12414"
                        z3="1.52941"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.87546"
                        y3="-3.38641"
                        z3="0.21837"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.28747"
                        y3="2.42261"
                        z3="0.07322"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.14963"
                        y3="1.08432"
                        z3="-2.6129"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.14031"
                        y3="2.29227"
                        z3="-1.79167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.16372"
                        y3="-1.02956"
                        z3="1.97822"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.35264"
                        y3="1.95697"
                        z3="1.91169"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.06864"
                        y3="-2.71176"
                        z3="-2.33322"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.55511"
                        y3="-1.12379"
                        z3="-1.73332"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.06862"
                        y3="-1.30419"
                        z3="-2.67921"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.88042"
                        y3="-3.1744"
                        z3="-0.00854"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.93086"
                        y3="-2.62336"
                        z3="-1.69398"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.88929"
                        y3="-3.97336"
                        z3="-1.2354"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.31199"
                        y3="0.91709"
                        z3="2.60962"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.62091"
                        y3="-0.65352"
                        z3="2.18664"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.51254"
                        y3="-1.20648"
                        z3="-2.10916"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.43347"
                        y3="0.9397"
                        z3="-1.49412"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.89257"
                        y3="2.24941"
                        z3="-0.36274"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.35001"
                        y3="-2.63581"
                        z3="1.46279"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.81309"
                        y3="-0.76246"
                        z3="0.15193"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.86681"
                        y3="0.45123"
                        z3="0.88954"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.8086"
                        y3="1.93312"
                        z3="-1.66649"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.65275"
                        y3="-0.18234"
                        z3="2.88441"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.6138"
                        y3="2.36513"
                        z3="0.00151"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.52928"
                        y3="1.32586"
                        z3="2.24746"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.42867"
                        y3="-3.87526"
                        z3="1.00824"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.33166"
                        y3="-3.50887"
                        z3="-0.75231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.24299999999977</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/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,17,18,21,25,26,22,23,24,19,20,10,12,15,13,9,16,14,11,8,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,17.3,18.3,25.1,26.1/rA:52OO1O1NNNCCCCCC3CC3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s7;s4;s8s9;s7;s8;s6;s2s4s13;s5s12;s3s6s9;s11;s11;s13;s6;s11;s19s20;s12;s15;s23;s24s25;s21;s9;s10;s10;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s23;s24;s25;s26;s27;s27;/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-19681.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=000185537.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185537</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="52">0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 41 14 16 7 9 14 7 15 31 13 16 20 8 11 10 12 10 16 28 29 30 17 18 21 15 23 14 19 32 24 33 34 35 36 37 38 22 39 40 22 42 43 27 44 45 46 25 47 26 48 26 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4182 0.9951 1.2185 1.2142 1.5027 1.4921 1.3958 1.4937 1.4193 1.0228 1.4923 1.4032 1.494 1.6181 1.5758 1.5362 1.5099 1.5289 1.5404 1.1245 1.1162 1.1041 1.5348 1.5426 1.5201 1.4234 1.3847 1.5447 1.5449 1.1231 1.3962 1.0958 1.095 1.1008 1.0977 1.0981 1.0968 1.5385 1.1044 1.1088 1.5373 1.1112 1.1114 1.3307 1.0955 1.1059 1.1028 1.4049 1.0896 1.4014 1.0849 1.3984 1.0871 1.091 1.0812 1.0795</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">8 7 7 9 7 7 15 13 13 16 4 4 4 5 5 8 1 1 1 7 7 10 4 4 4 10 10 16 8 8 8 9 9 29 7 7 7 17 17 18 8 8 15 6 6 6 14 14 19 2 2 4 5 5 12 3 3 6 11 11 11 33 33 34 11 11 11 36 36 37 13 13 13 22 22 39 6 6 6 22 22 42 11 11 27 19 19 19 20 20 45 12 12 25 15 15 26 23 23 26 24 24 25 21 21 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">41 9 14 14 15 31 31 16 20 20 5 8 11 8 11 11 7 10 12 10 12 12 10 16 28 16 28 28 9 29 30 29 30 30 17 18 21 18 21 21 15 23 23 14 19 32 19 32 32 4 13 13 12 24 24 6 9 9 33 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 22 42 43 42 43 43 27 44 44 20 45 46 45 46 46 25 47 47 26 48 48 26 49 49 25 50 50 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">110.6834 113.7427 126.8954 119.3374 109.2574 116.4961 119.3113 121.7292 110.9224 120.7904 110.0898 101.6027 112.3191 104.5182 111.1254 116.534 114.6743 104.6422 111.4949 106.951 102.8186 116.5559 106.5683 107.6763 109.5318 114.4131 110.0067 108.5369 106.4216 109.8137 111.698 111.6838 112.0047 105.2977 108.7291 109.6415 110.6444 109.877 111.8792 106.0359 110.228 129.538 120.2314 113.615 106.111 108.1126 110.9324 107.3321 110.7361 122.0388 122.3899 115.5001 111.1394 127.3904 121.3188 122.0411 125.0584 112.7607 111.2095 112.0519 111.7529 107.4238 106.5858 107.5345 111.74 112.1495 110.479 107.7771 107.3423 107.1136 106.8751 110.1905 111.2455 111.0612 111.5512 105.9759 105.6473 110.7216 108.1022 113.0575 111.9068 107.3376 125.3873 114.3444 120.2375 106.1765 110.5582 111.4691 110.8238 111.4965 106.3896 118.7867 120.6211 120.5921 117.5198 121.4128 121.0642 120.6147 119.5486 119.8367 121.5168 119.0042 119.4789 122.4349 124.6481 112.917</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">41 41 41 9 9 9 14 14 14 7 7 7 14 14 14 7 7 9 9 15 15 15 31 31 31 7 7 31 31 16 16 16 20 20 20 13 13 20 20 13 13 13 16 16 16 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 8 8 8 1 1 1 7 7 7 12 12 12 1 1 7 7 10 10 4 4 4 16 16 16 28 28 28 4 4 10 10 28 28 7 7 7 18 18 18 21 21 21 7 7 7 17 17 17 21 21 21 7 7 17 17 18 18 8 8 23 23 8 8 15 15 6 6 19 19 32 32 6 6 6 14 14 14 32 32 32 5 5 12 12 13 13 13 39 39 39 40 40 40 6 6 6 42 42 42 43 43 43 11 11 44 44 12 12 47 47 15 15 48 48 23 23 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 16 16 16 16 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 15 15 15 15 23 23 23 23 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 24 24 24 24 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">7 10 12 5 8 11 5 8 11 10 16 28 10 16 28 2 13 2 13 4 8 11 4 8 11 12 24 12 24 14 19 32 14 19 32 3 9 3 9 22 42 43 22 42 43 1 10 12 1 10 12 1 10 12 17 18 21 17 18 21 17 18 21 9 29 30 9 29 30 9 29 30 15 23 15 23 15 23 8 29 30 8 29 30 8 29 30 3 6 3 6 3 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 27 44 27 44 27 44 5 24 5 24 25 47 25 47 2 4 2 4 2 4 22 39 40 22 39 40 22 39 40 26 48 26 48 20 45 46 20 45 46 20 45 46 19 45 46 19 45 46 19 45 46 51 52 51 52 26 49 26 49 25 50 25 50 24 50 24 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-64.1176 179.0331 52.1986 121.215 10.8749 -114.3837 -60.614 -170.9541 63.7873 2.1602 125.3488 -116.8054 -176.162 -52.9734 64.8725 18.4403 -164.5604 -163.4802 13.5191 -93.7999 14.6171 141.1131 45.102 153.519 -79.985 -12.8097 171.6622 -150.3802 34.0917 -24.6131 -146.7633 94.4056 127.1167 4.9665 -113.8647 168.6145 -15.4818 19.6114 -164.4849 -16.2808 -139.0202 103.6659 135.7535 13.0141 -104.2998 -135.3497 -19.8288 103.4473 110.1062 -134.3729 -11.0968 -12.948 102.5728 -134.1511 63.7833 -176.0711 -59.4621 -172.3903 -52.2447 64.3643 -52.8315 67.3141 -176.077 143.9969 22.9578 -93.4774 21.944 -99.0951 144.4697 -92.3636 146.5973 30.1621 -119.2157 60.1832 4.1333 -176.4678 120.7483 -59.8528 -15.1672 104.6661 -137.4993 -134.0445 -14.2113 103.6233 103.4881 -136.6786 -18.844 -131.7934 52.4488 -13.543 170.6992 109.7198 -66.038 177.5976 -62.1545 58.617 57.5981 177.846 -61.3824 -59.9004 60.3475 -178.881 58.2963 -62.8484 177.734 177.7397 56.5949 -62.8227 -61.1816 177.6737 58.2561 141.5993 -40.4263 20.1961 -161.8296 -99.5824 78.3919 4.9772 -179.1813 -174.4863 1.3552 179.872 -0.255 -0.7808 179.0922 -157.0341 25.9782 -37.5952 145.4171 83.5017 -93.486 8.4036 -112.372 130.395 -115.439 123.7854 6.5524 125.4917 4.7162 -112.5169 174.0322 -5.3141 -1.0845 179.5692 -18.1672 102.1058 -139.7738 102.0519 -137.6751 -19.5547 -139.9661 -19.6931 98.4273 20.9251 -99.1754 142.5142 142.1617 22.0612 -96.2492 -96.489 143.4105 25.1 178.0928 -1.8907 0.2291 -179.7545 0.0061 -179.9662 -179.867 0.1607 0.2986 -179.693 179.6473 -0.3443 0.2407 -179.7677 -179.7871 0.2045</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 22578 NPrTT= 115123 LenC2= 20179 LenP2D= 63527.</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= 320 RedAO= T EigKep= 5.95D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 11 out of a maximum of 312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.96974311D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173138 0.00000241 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000155 0.00000078 0.00000078</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="340">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 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 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>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="340">2.77430 1.87351 2.40429 2.39421 2.85512 2.83258 2.60100 2.79328 2.65897 1.93995 2.82258 2.60634 2.80060 3.05342 3.00490 2.92114 2.88279 2.89040 2.91585 2.10071 2.08011 2.08043 2.92382 2.95114 2.89737 2.68791 2.65521 2.93394 2.93241 2.10004 2.67078 2.08745 2.08804 2.08076 2.08486 2.08268 2.08756 2.93614 2.08692 2.08224 2.92415 2.08374 2.09315 2.56197 2.07827 2.08872 2.08360 2.67981 2.07188 2.67468 2.06943 2.68014 2.06881 2.07150 2.07083 2.07022 1.88741 1.99847 2.18933 2.06965 1.91249 2.01776 2.10153 2.13004 1.95618 2.17224 1.91089 1.73951 1.94959 1.81903 1.97080 2.05575 2.03950 1.85550 1.93529 1.84428 1.76676 2.02748 1.82391 1.88346 1.89636 2.04256 1.92045 1.89174 1.82599 1.92514 1.94219 1.93436 1.95328 1.88336 1.93405 1.91910 1.91006 1.90261 1.94560 1.85061 1.91799 2.25386 2.10971 1.94459 1.81995 1.92352 1.98101 1.86247 1.93341 2.19049 2.13407 1.95824 1.93322 2.24306 2.10648 2.17988 2.18000 1.92242 1.90833 1.96189 1.92646 1.88001 1.88129 1.90359 1.94226 1.93725 1.90099 1.90332 1.89333 1.88530 1.82304 1.91920 1.91851 1.92808 1.97994 1.89417 1.78981 1.90721 1.92927 2.00194 1.94621 1.88771 2.21206 2.00813 2.06184 1.80877 1.92081 1.96265 1.91686 1.96270 1.89118 2.07636 2.10266 2.10415 2.06021 2.11543 2.10753 2.09208 2.09719 2.09391 2.12132 2.07817 2.08369 2.10684 2.14066 2.03569 -1.45897 2.77135 0.55275 2.10721 0.20578 -1.97976 -0.78771 -2.68914 1.40850 0.14911 2.33490 -1.90056 3.06217 -1.03522 1.01250 0.04974 -3.12132 -2.83606 0.27607 -1.49029 0.35746 2.60890 0.95343 2.80118 -1.23057 -0.23509 2.93811 -2.63993 0.53328 -0.72931 -2.87274 1.33478 2.18497 0.04155 -2.03412 3.07665 -0.02149 0.19112 -2.90702 -0.41004 -2.54109 1.66657 2.49774 0.36670 -1.70883 -2.54053 -0.48157 1.63914 1.76878 -2.45544 -0.33473 -0.43017 1.62880 -2.53368 1.13557 -3.04304 -1.01695 -2.98475 -0.88018 1.14590 -0.86207 1.24251 -3.01459 2.77425 0.69323 -1.39649 0.59581 -1.48521 2.70825 -1.34661 2.85555 0.76583 -1.96251 1.11725 0.21316 -2.99026 2.20020 -1.00323 -0.45614 1.61866 -2.56122 -2.53748 -0.46268 1.64063 1.57691 -2.63148 -0.52817 -2.24196 0.85617 -0.19274 2.90540 1.99052 -1.19453 -3.10119 -1.01421 1.11534 1.06767 -3.12854 -0.99899 -0.96928 1.11770 -3.03594 0.90943 -1.21378 2.99590 3.03287 0.90965 -1.16385 -1.15373 3.00624 0.93273 2.14751 -1.04718 0.00182 3.09032 -2.06652 1.02197 -0.00482 3.10801 -3.09054 0.02229 -3.09336 0.05147 -0.01952 3.12531 -2.59550 0.57446 -0.54737 2.62260 1.58727 -1.52596 0.34582 -1.72320 2.47567 -1.77362 2.44055 0.35624 2.41475 0.34573 -1.73858 3.09636 -0.04170 -0.01086 3.13427 -0.59431 1.45461 -2.71840 1.46865 -2.76561 -0.65544 -2.68328 -0.63436 1.47581 0.60677 -1.44491 2.73083 2.67212 0.62044 -1.48701 -1.45792 2.77359 0.66614 3.08990 -0.04873 0.00285 -3.13577 0.00602 -3.13280 -3.13881 0.00555 -0.00262 3.14060 3.13546 -0.00451 0.00507 -3.13816 -3.13929 0.00067</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000129 0.000028 0.007893 0.001732</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">-2.090201e-06</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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 41 14 16 7 9 14 7 15 31 13 16 20 8 11 10 12 10 16 28 29 30 17 18 21 15 23 14 19 32 24 33 34 35 36 37 38 22 39 40 22 42 43 27 44 45 46 25 47 26 48 26 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4681 0.9914 1.2722 1.2669 1.5111 1.499 1.3764 1.4782 1.4072 1.0266 1.4934 1.3791 1.4818 1.6157 1.59 1.5457 1.5255 1.5295 1.543 1.1117 1.1008 1.1009 1.5471 1.5617 1.5332 1.4224 1.4051 1.5524 1.5518 1.1114 1.4133 1.1046 1.105 1.1011 1.1033 1.1021 1.1047 1.5536 1.1043 1.1019 1.5474 1.1027 1.1077 1.3557 1.0997 1.1053 1.1026 1.4181 1.0964 1.4154 1.0951 1.4182 1.0948 1.0962 1.0958 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">8 7 7 9 7 7 15 13 13 16 4 4 4 5 5 8 1 1 1 7 7 10 4 4 4 10 10 16 8 8 8 9 9 29 7 7 7 17 17 18 8 8 15 6 6 6 14 14 19 2 2 4 5 5 12 3 3 6 11 11 11 33 33 34 11 11 11 36 36 37 13 13 13 22 22 39 6 6 6 22 22 42 11 11 27 19 19 19 20 20 45 12 12 25 15 15 26 23 23 26 24 24 25 21 21 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">41 9 14 14 15 31 31 16 20 20 5 8 11 8 11 11 7 10 12 10 12 12 10 16 28 16 28 28 9 29 30 29 30 30 17 18 21 18 21 21 15 23 23 14 19 32 19 32 32 4 13 13 12 24 24 6 9 9 33 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 22 42 43 42 43 43 27 44 44 20 45 46 45 46 46 25 47 47 26 48 48 26 49 49 25 50 50 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">108.1412 114.4855 125.4343 118.5842 109.5707 115.5961 120.3881 122.0433 112.0802 124.5251 109.4694 99.6666 111.7068 104.2303 112.9028 117.8069 116.8329 106.3193 110.8895 105.6818 101.2358 116.1525 104.5046 107.9688 108.6406 117.0391 110.0047 108.3669 104.6027 110.3083 111.2929 110.8435 111.919 107.8924 110.8394 109.9559 109.4315 108.9889 111.485 106.0235 109.8902 129.1439 120.8741 111.3961 104.2808 110.2044 113.5361 106.7101 110.7648 125.5027 122.2902 112.1802 110.7681 128.5121 120.6953 124.903 124.8963 110.1382 109.3433 112.3962 110.3861 107.7232 107.7705 109.0804 111.2714 110.9752 108.915 109.0685 108.4753 108.0463 104.4335 109.9727 109.9181 110.508 113.4312 108.5155 102.5307 109.2956 110.5465 114.6851 111.5218 108.1537 126.744 115.0513 118.1396 103.6319 110.052 112.4564 109.8186 112.4633 108.3572 118.9677 120.4731 120.5589 118.0412 121.2036 120.7548 119.8691 120.1613 119.9694 121.5414 119.0733 119.3853 120.7131 122.6608 116.626</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="177">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">41 41 41 9 9 9 14 14 14 7 7 7 14 14 14 7 7 9 9 15 15 15 31 31 31 7 7 31 31 16 16 16 20 20 20 13 13 20 20 13 13 13 16 16 16 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 8 8 8 1 1 1 7 7 7 12 12 12 1 1 7 7 10 10 4 4 4 16 16 16 28 28 28 4 4 10 10 28 28 7 7 7 18 18 18 21 21 21 7 7 7 17 17 17 21 21 21 7 7 17 17 18 18 8 8 23 23 8 8 15 15 6 6 19 19 32 32 6 6 6 14 14 14 32 32 32 5 5 12 12 13 13 13 39 39 39 40 40 40 6 6 6 42 42 42 43 43 43 11 11 44 44 12 12 47 47 15 15 48 48 23 23 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 16 16 16 16 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 15 15 15 15 23 23 23 23 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 24 24 24 24 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="177">7 10 12 5 8 11 5 8 11 10 16 28 10 16 28 2 13 2 13 4 8 11 4 8 11 12 24 12 24 14 19 32 14 19 32 3 9 3 9 22 42 43 22 42 43 1 10 12 1 10 12 1 10 12 17 18 21 17 18 21 17 18 21 9 29 30 9 29 30 9 29 30 15 23 15 23 15 23 8 29 30 8 29 30 8 29 30 3 6 3 6 3 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 27 44 27 44 27 44 5 24 5 24 25 47 25 47 2 4 2 4 2 4 22 39 40 22 39 40 22 39 40 26 48 26 48 20 45 46 20 45 46 20 45 46 19 45 46 19 45 46 19 45 46 51 52 51 52 26 49 26 49 25 50 25 50 24 50 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="177">-83.5272 158.8445 31.7364 120.6645 11.7171 -113.5322 -45.102 -154.0493 80.7013 8.642 133.92 -108.7574 175.4543 -59.2676 58.0549 2.9097 -178.949 -162.3272 15.814 -85.4009 20.4651 149.4846 54.5588 160.4248 -70.5557 -13.4701 168.3455 -151.2026 30.613 -42.0227 -164.8627 76.2232 125.259 2.419 -116.4951 176.2892 -0.9474 10.6261 -166.6105 -23.5504 -145.6302 95.4385 143.3579 21.2782 -97.6532 -145.5523 -27.5772 93.9243 101.3685 -140.6564 -19.1549 -24.6218 93.3532 -145.1453 65.1231 -174.3052 -58.2336 -170.9853 -50.4136 65.658 -49.3504 71.2212 -172.7071 158.9771 39.7363 -79.9881 34.1765 -85.0643 155.2113 -77.1276 163.6316 43.9072 -112.4525 64.028 12.1866 -171.3329 126.0498 -57.4697 -26.2111 92.6681 -146.8304 -145.5385 -26.6592 93.8422 90.2467 -150.8741 -30.3726 -128.3739 48.8629 -10.9132 166.3236 114.1269 -68.6363 -177.6367 -58.0583 63.9694 61.2194 -179.2023 -57.1746 -55.4705 64.1078 -173.8645 52.0402 -69.6086 171.5702 173.7221 52.0733 -66.7479 -66.1576 172.1936 53.3725 122.9763 -60.0335 0.002 176.9922 -118.4784 58.5118 -0.2559 178.092 -177.076 1.2719 -177.2582 2.9352 -1.1146 179.0788 -148.818 32.972 -31.4546 150.3355 90.8562 -87.3538 19.8114 -98.7724 141.8165 -101.6197 139.7965 20.3854 138.3436 19.7598 -99.6513 177.4044 -2.3946 -0.6213 179.5797 -34.0822 83.2986 -155.7952 84.1367 -158.4825 -37.5763 -153.748 -36.3672 84.5391 34.8207 -82.7229 156.529 153.161 35.6174 -85.1307 -83.4816 158.9747 38.2267 177.0522 -2.8379 0.1444 -179.7457 0.3474 -179.4921 -179.8462 0.3143 -0.1444 179.9438 179.6556 -0.2563 0.2831 -179.8054 -179.8772</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="177">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="1.891219"
                                 y3="-0.458386"
                                 z3="-2.32019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.197227"
                                 y3="-0.676033"
                                 z3="2.230871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.213216"
                                 y3="1.814625"
                                 z3="-2.271487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.429842"
                                 y3="0.292058"
                                 z3="0.304371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.594948"
                                 y3="-0.871508"
                                 z3="1.06429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.906351"
                                 y3="1.551831"
                                 z3="-0.10315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.663746"
                                 y3="-0.662286"
                                 z3="-0.084699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.511999"
                                 y3="0.226566"
                                 z3="-1.137646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.495795"
                                 y3="1.511802"
                                 z3="-0.552548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.58592"
                                 y3="1.352819"
                                 z3="-1.621249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.099632"
                                 y3="-2.034521"
                                 z3="-0.615711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.717101"
                                 y3="0.643824"
                                 z3="-0.329373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.588299"
                                 y3="1.06503"
                                 z3="1.271168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.365405"
                                 y3="0.12284"
                                 z3="1.326343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.682439"
                                 y3="0.034148"
                                 z3="0.956386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.928843"
                                 y3="1.616415"
                                 z3="-1.107784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.692473"
                                 y3="-1.77604"
                                 z3="-1.904708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.268521"
                                 y3="-2.99935"
                                 z3="-0.90295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.860174"
                                 y3="0.348813"
                                 z3="1.777334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.337193"
                                 y3="1.290139"
                                 z3="-0.444007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.751888"
                                 y3="-2.710951"
                                 z3="0.446437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.825606"
                                 y3="0.255843"
                                 z3="0.583042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.768155"
                                 y3="1.474845"
                                 z3="-0.678817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.681275"
                                 y3="0.276123"
                                 z3="1.901515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.783104"
                                 y3="1.714283"
                                 z3="0.262576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.733081"
                                 y3="1.124139"
                                 z3="1.529409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.875463"
                                 y3="-3.386412"
                                 z3="0.218365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.287472"
                                 y3="2.42261"
                                 z3="0.073218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.149625"
                                 y3="1.084316"
                                 z3="-2.612903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.140312"
                                 y3="2.292272"
                                 z3="-1.791667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.163723"
                                 y3="-1.02956"
                                 z3="1.978222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.352636"
                                 y3="1.95697"
                                 z3="1.911691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.068639"
                                 y3="-2.711763"
                                 z3="-2.333224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.555109"
                                 y3="-1.123791"
                                 z3="-1.733321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.068624"
                                 y3="-1.304191"
                                 z3="-2.679207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.880423"
                                 y3="-3.174397"
                                 z3="-0.008543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.930864"
                                 y3="-2.623362"
                                 z3="-1.693981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.889292"
                                 y3="-3.973361"
                                 z3="-1.235399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.311986"
                                 y3="0.917094"
                                 z3="2.609619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.620907"
                                 y3="-0.653517"
                                 z3="2.186638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.512535"
                                 y3="-1.206483"
                                 z3="-2.109156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.433471"
                                 y3="0.939701"
                                 z3="-1.494118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.892567"
                                 y3="2.249409"
                                 z3="-0.362735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.350007"
                                 y3="-2.635806"
                                 z3="1.462785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.813093"
                                 y3="-0.762458"
                                 z3="0.151933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.866809"
                                 y3="0.451229"
                                 z3="0.889541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.808604"
                                 y3="1.933118"
                                 z3="-1.666494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.652745"
                                 y3="-0.182336"
                                 z3="2.884407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.613797"
                                 y3="2.365127"
                                 z3="0.00151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.529275"
                                 y3="1.325856"
                                 z3="2.24746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.428673"
                                 y3="-3.875261"
                                 z3="1.008243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.331664"
                                 y3="-3.508873"
                                 z3="-0.752308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.24299999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,17,18,21,25,26,22,23,24,19,20,10,12,15,13,9,16,14,11,8,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,17.3,18.3,25.1,26.1/rA:52OO1O1NNNCCCCCC3CC3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s7;s4;s8s9;s7;s8;s6;s2s4s13;s5s12;s3s6s9;s11;s11;s13;s6;s11;s19s20;s12;s15;s23;s24s25;s21;s9;s10;s10;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s23;s24;s25;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3381571 0.1572889 0.1473614</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-14.01004 -10.01034 -10.00098 -9.99008 -9.97987 -9.96077 -9.95898 -9.94313 -9.93611 -9.92299 -9.90909 -9.90809 -9.90609 -9.90586 -9.90524 -9.90422 -9.90087 -9.89622 -9.89427 -9.88489 -9.87945 -9.86832 -0.99056 -0.97968 -0.96192 -0.89665 -0.87383 -0.84427 -0.77709 -0.75152 -0.73435 -0.72898 -0.69770 -0.69265 -0.67216 -0.66530 -0.65559 -0.61941 -0.61676 -0.58569 -0.58093 -0.56604 -0.54279 -0.54023 -0.53214 -0.52352 -0.49874 -0.49085 -0.47803 -0.47229 -0.46525 -0.45593 -0.44486 -0.43276 -0.42559 -0.41152 -0.40889 -0.40008 -0.39787 -0.39256 -0.39101 -0.38730 -0.38639 -0.37836 -0.37109 -0.36710 -0.36562 -0.35411 -0.34717 -0.34614 -0.34047 -0.33890 -0.33381 -0.33127 -0.32636 -0.32043 -0.31736 -0.31589 -0.31008 -0.30462 -0.29580 -0.29081 -0.28771 -0.27801 -0.26790 -0.24034 -0.23876 -0.23364 -0.22184 -0.21863 -0.20409 -0.20165 -0.17588</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.04557 -0.03963 -0.02820 -0.02158 -0.01648 0.03824 0.05569 0.06887 0.07206 0.07372 0.08223 0.08745 0.09373 0.09593 0.10131 0.10440 0.10860 0.11067 0.11797 0.12204 0.12275 0.12778 0.13212 0.13508 0.13917 0.13959 0.14899 0.14936 0.15700 0.16178 0.16414 0.17027 0.17224 0.17741 0.18196 0.18617 0.18960 0.19959 0.20330 0.20786 0.20997 0.21304 0.21537 0.22165 0.22737 0.22825 0.23308 0.23825 0.23891 0.24638 0.25019 0.25804 0.25967 0.26791 0.27085 0.27504 0.27666 0.28156 0.28452 0.28878 0.29359 0.29855 0.30560 0.30907 0.31285 0.31790 0.32219 0.32689 0.34043 0.34385 0.35335 0.35519 0.36359 0.36912 0.37215 0.37410 0.37574 0.38390 0.38827 0.39199 0.40210 0.40621 0.40788 0.41365 0.41622 0.41786 0.42589 0.43074 0.43274 0.43578 0.44149 0.44791 0.45126 0.45341 0.46379 0.46838 0.47726 0.47945 0.48565 0.49084 0.50242 0.51133 0.51893 0.52715 0.53240 0.53796 0.54892 0.56160 0.57019 0.57530 0.57932 0.58726 0.59458 0.60271 0.61585 0.62105 0.63290 0.63516 0.64084 0.65067 0.66177 0.67488 0.68359 0.70487 0.71912 0.72891 0.73310 0.74388 0.75622 0.76854 0.80477 0.82274 0.83099 0.83896 0.84975 0.86344 0.87646 0.88314 0.89130 0.90906 0.91101 0.91744 0.92654 0.93043 0.93532 0.95262 0.95993 0.97713 0.97955 0.98735 0.99435 1.00443 1.00926 1.02028 1.03159 1.04142 1.04358 1.07107 1.07469 1.07770 1.09009 1.10832 1.11211 1.12879 1.13675 1.14537 1.16024 1.16462 1.18248 1.18359 1.19497 1.20083 1.20799 1.22613 1.23563 1.24776 1.25512 1.26559 1.29695 1.30872 1.33830 1.35256 1.37101 1.38370 1.41530 1.46747 1.48243 1.48756 1.54514 1.55552 1.61313 1.63118 1.74011 1.76582 1.82028 22.33062 22.40142 22.47684 22.48543 22.50421 22.53523 22.57806 22.59197 22.59686 22.61090 22.63123 22.64513 22.66169 22.67695 22.68646 22.68924 22.71520 22.73364 22.74208 22.75235 22.80978 31.52157 31.56184 31.59698 41.57162 41.57553 41.58988</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="320">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6048 0.1018 2.3422</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4212</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8436 -158.1754 -168.4567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0750 -4.9365 8.1526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6483 -1.6835 -11.9648 2.0750 -4.9365 8.1526</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.3341 6.0298 46.8336 12.2931 19.7134 36.6453 35.4619 -13.0110 4.2770 -23.9065</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6500.4168 -2554.4182 -1904.0868 26.4005 -5.3098 -44.0262 32.8542 27.2437 60.6019 -1535.4911 -1421.7922 -717.1937 59.7720 -67.4281 -3.6323</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="2.227264"
                                 y3="-0.570015"
                                 z3="-2.34755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.038957"
                                 y3="-0.74138"
                                 z3="2.212129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.333802"
                                 y3="1.727347"
                                 z3="-2.396081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.446449"
                                 y3="0.102325"
                                 z3="0.094591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.542044"
                                 y3="-1.033395"
                                 z3="0.93929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.799415"
                                 y3="1.463615"
                                 z3="-0.11137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.676118"
                                 y3="-0.850646"
                                 z3="-0.244699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.091656"
                                 z3="-1.229535">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.334538"
                                 z3="-0.757709">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.534357"
                                 y3="1.077994"
                                 z3="-1.860137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-2.224141"
                                 z3="-0.826769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.551413"
                                 y3="0.692502"
                                 z3="-0.254566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.29152"
                                 y3="1.173964"
                                 z3="1.262842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.204303"
                                 y3="0.066073"
                                 z3="1.242955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.503423"
                                 y3="-0.006719"
                                 z3="0.983143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.956713"
                                 y3="1.551186"
                                 z3="-1.199536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.582707"
                                 y3="-2.002201"
                                 z3="-2.184086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.304767"
                                 y3="-3.228593"
                                 z3="-1.027202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.560636"
                                 y3="0.782398"
                                 z3="2.065349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.273307"
                                 y3="1.337683"
                                 z3="-0.198524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.813044"
                                 y3="-2.87246"
                                 z3="0.197374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.599386"
                                 y3="0.38851"
                                 z3="0.979249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.483102"
                                 y3="1.722999"
                                 z3="-0.464864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.375473"
                                 y3="0.337711"
                                 z3="2.040605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.365632"
                                 y3="2.076251"
                                 z3="0.587393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.301751"
                                 y3="1.38585"
                                 z3="1.824594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.106155"
                                 y3="-3.228775"
                                 z3="0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.181958"
                                 y3="2.205364"
                                 z3="-0.141236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.05775"
                                 y3="0.624709"
                                 z3="-2.742773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.030814"
                                 y3="2.00602"
                                 z3="-2.183001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.063685"
                                 y3="-1.333859"
                                 z3="1.796488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.815992"
                                 y3="2.080621"
                                 z3="1.695335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.991646"
                                 y3="-2.962871"
                                 z3="-2.544746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.421284"
                                 y3="-1.286573"
                                 z3="-2.109202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.134573"
                                 y3="-1.638736"
                                 z3="-2.936265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.905675"
                                 y3="-3.329153"
                                 z3="-0.107409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.960726"
                                 y3="-2.907375"
                                 z3="-1.852499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.890814"
                                 y3="-4.219784"
                                 z3="-1.285028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.92024"
                                 y3="1.648449"
                                 z3="2.648628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.325193"
                                 y3="-0.036578"
                                 z3="2.763982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.086338"
                                 y3="-0.933939"
                                 z3="-2.012175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.547576"
                                 y3="0.948518"
                                 z3="-1.19312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.756254"
                                 y3="2.32617"
                                 z3="-0.069497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.35328"
                                 y3="-3.104524"
                                 z3="1.169056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.44385"
                                 y3="-0.660882"
                                 z3="0.668952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.638585"
                                 y3="0.496025"
                                 z3="1.331686">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.524356"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.341069"
                                 y3="-0.190497"
                                 z3="2.999255">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.093662"
                                 y3="2.881815"
                                 z3="0.44762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.985556"
                                 y3="1.667584"
                                 z3="2.6337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.674668"
                                 y3="-3.731653"
                                 z3="0.790892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.635617"
                                 y3="-3.037439"
                                 z3="-0.939287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.24299999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,17,18,21,25,26,22,23,24,19,20,10,12,15,13,9,16,14,11,8,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,17.3,18.3,25.1,26.1/rA:52OO1O1NNNCCCCCC3CC3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s7;s4;s8s9;s7;s8;s6;s2s4s13;s5s12;s3s6s9;s11;s11;s13;s6;s11;s19s20;s12;s15;s23;s24s25;s21;s9;s10;s10;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s23;s24;s25;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3049158 0.1662651 0.1540719</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= 311 311 311 311 311 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 22578 NPrTT= 115123 LenC2= 20229 LenP2D= 63683.</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= 320 RedAO= T EigKep= 6.21D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 313 314 314 314 314 MxSgAt= 52 MxSgA2= 52.</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">-1203.01392037074</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.87615544816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.137764922575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.35450899068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.478353542521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.40678572731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052276736625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.56540725391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158621526597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57500019158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009592937669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57605428862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001054097042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57630759146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253302844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57632983489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022243426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57696584183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000636006944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57697384534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008003511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57696755977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006285575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57697682411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009264345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57697706665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57697707543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57697707595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57697707592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.57697707592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1203.57697708</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.198626807630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.272093210624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.136464558868e+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=      329694 IEndB=      329694 NGot=   939524096 MDV=   939313763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313763 LenY=   939210922</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">-2.37930981e-01 4.00680583e-02 9.21505191e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015495888 -0.012265139 -0.027638294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003684081 -0.044427108 0.058774143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012647302 0.008339809 -0.073233866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008345804 0.005627336 -0.010115678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003517236 0.010887107 -0.005772435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003193376 -0.020027911 -0.003571047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000982793 0.002204113 0.017477670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005780010 -0.000472410 0.013376595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329695 0.007023905 0.007271422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004641004 0.004744059 -0.009461581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000385777 0.006032388 -0.006943895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010499292 -0.006682586 0.016054925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007724172 0.011915655 0.001589216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011917361 0.042282838 -0.051289667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012423321 -0.010336997 -0.007590388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002962025 0.004442431 0.067953514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001850117 0.000921953 -0.009621980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006890098 -0.006151190 0.002475647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004097801 -0.003062695 0.014293581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002151503 0.012446189 -0.006871136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020380082 0.010275196 0.005008198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006096049 -0.006112939 -0.003641255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002631824 0.005722310 -0.007974837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027885 -0.001873746 0.004322505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008466556 0.007189664 -0.006188320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007022089 0.001680119 0.010031878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019257443 -0.012672704 0.000305597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050164 -0.007094898 -0.003258184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000183913 -0.001031951 0.009199423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005817 -0.001196766 0.002936397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002071016 -0.001800894 0.000702269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000650026 -0.007740327 -0.001733914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002281251 -0.005631137 -0.000582426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005770760 0.002498731 0.002196924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000745495 -0.001064465 0.001550107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530456 0.000780933 0.003600808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000662146 -0.005151858 -0.002002520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003686627 -0.002947589 -0.002222402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260922 0.001086314 -0.000978332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002307437 0.004736509 -0.001574155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104599 0.008683770 -0.001633487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003689164 0.003078261 0.004069115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609982 -0.003286362 -0.000577753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499131 -0.004369566 0.000446014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002137110 0.001088347 -0.000764001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000423450 0.000762942 -0.000410484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110104 0.002168599 -0.004007696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145358 -0.003180364 0.006124030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004419640 0.003159420 -0.000982309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729228 0.000946888 0.002213797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002080854 -0.004459909 0.010839515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002286843 0.002315725 -0.012171251</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073233866</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013205777</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60757644114</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60762302650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046585360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60762030194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002724553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60762558590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005283962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805631994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000430734038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806483422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008514282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806171930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003114922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806519225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003472944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806529870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806530204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806530269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806530269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60806530274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1203.60806530</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197692987868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.257983797340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.129922153717e+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=      329694 IEndB=      329694 NGot=   939524096 MDV=   939313763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313763 LenY=   939210922</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">
                  <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="320">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="320">-18.774376 -18.747714 -18.738039 -14.044234 -14.039738 -14.013470 -10.009640 -10.002420 -9.993341 -9.984131 -9.963759 -9.961942 -9.949800 -9.940432 -9.926047 -9.914845 -9.913327 -9.912235 -9.911928 -9.911270 -9.908863 -9.908851 -9.904691 -9.899257 -9.885821 -9.878272 -9.874296 -0.965716 -0.949117 -0.947559 -0.898888 -0.879168 -0.849701 -0.774930 -0.746958 -0.739373 -0.733017 -0.699932 -0.692126 -0.671620 -0.664829 -0.652085 -0.620679 -0.613281 -0.587046 -0.580862 -0.563885 -0.544136 -0.541248 -0.531334 -0.522214 -0.497445 -0.490310 -0.484299 -0.471332 -0.467487 -0.456371 -0.442175 -0.430662 -0.423015 -0.413870 -0.407284 -0.399865 -0.396381 -0.392291 -0.389197 -0.386306 -0.384016 -0.377616 -0.367014 -0.365871 -0.363341 -0.346798 -0.343704 -0.342348 -0.337980 -0.335660 -0.330054 -0.325990 -0.325171 -0.320933 -0.320646 -0.317261 -0.313995 -0.303657 -0.300733 -0.291940 -0.287843 -0.284056 -0.271673 -0.240154 -0.238308 -0.232907 -0.224885 -0.217223 -0.205493 -0.200234 -0.179702 -0.053320 -0.043118 -0.033529 -0.025219 -0.021019 0.037330 0.056883 0.063862 0.073944 0.075480 0.080032 0.084464 0.090206 0.095153 0.100746 0.102130 0.104994 0.109623 0.115620 0.119436 0.122314 0.124684 0.128919 0.133879 0.137519 0.142258 0.144911 0.147829 0.152483 0.159956 0.160877 0.163526 0.165775 0.175384 0.177633 0.181496 0.185601 0.187368 0.193968 0.197096 0.200871 0.205976 0.209051 0.211380 0.216332 0.220163 0.222920 0.228704 0.232206 0.237155 0.239628 0.249945 0.252459 0.258820 0.262727 0.269551 0.270941 0.276577 0.277709 0.281012 0.284715 0.293119 0.306151 0.307696 0.309518 0.312882 0.319290 0.327594 0.338049 0.342517 0.347386 0.352133 0.355241 0.357769 0.363378 0.366357 0.368503 0.377196 0.380033 0.391201 0.392117 0.396668 0.404843 0.409265 0.414755 0.418418 0.421139 0.425167 0.430030 0.434091 0.441859 0.443702 0.447051 0.452022 0.465305 0.470534 0.478360 0.481083 0.486297 0.490992 0.496522 0.498979 0.513456 0.517933 0.523379 0.533325 0.535709 0.541779 0.554650 0.569897 0.577167 0.583917 0.589197 0.602093 0.604642 0.612391 0.616945 0.624310 0.639788 0.648560 0.657158 0.677375 0.687272 0.695331 0.709118 0.712447 0.751422 0.761163 0.769023 0.782181 0.798700 0.825472 0.828700 0.836535 0.855168 0.861537 0.877231 0.885123 0.888098 0.899128 0.903029 0.910413 0.918561 0.930469 0.934819 0.939685 0.951696 0.966063 0.975818 0.978714 0.988206 0.999540 1.003456 1.011671 1.033338 1.044776 1.058023 1.070010 1.078633 1.084024 1.090808 1.096183 1.113683 1.123014 1.140533 1.145426 1.156030 1.159971 1.174108 1.180134 1.189081 1.190916 1.193952 1.223118 1.230767 1.234337 1.253847 1.259590 1.273899 1.303724 1.315859 1.334117 1.354533 1.385975 1.413656 1.419645 1.467313 1.486615 1.529623 1.561704 1.605206 1.634141 1.729841 1.783168 1.812475 22.331663 22.401270 22.476883 22.486005 22.508694 22.530805 22.574163 22.586368 22.592222 22.610710 22.633759 22.639287 22.651579 22.667982 22.674508 22.680056 22.698139 22.719643 22.732436 22.737940 22.788638 31.508709 31.563161 31.594285 41.566867 41.569136 41.587605</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">29.116712 29.117066 29.117590 22.043994 22.045269 22.044812 15.956350 15.956399 15.959975 15.958451 15.957112 15.956448 15.953869 15.958471 15.959083 15.954658 15.956359 15.951905 15.957002 15.957528 15.954716 15.954519 15.956144 15.954969 15.956017 15.955754 15.955100 2.213958 2.446571 2.491356 2.075817 1.998057 1.912986 1.524375 1.492133 1.714325 1.525960 1.544949 1.634002 1.657288 1.640890 1.574156 1.640817 1.339139 1.547982 1.553833 1.480261 1.517332 1.458931 1.496878 1.590086 1.444387 1.304804 1.115845 1.295654 1.341522 1.519807 1.436315 1.148054 1.422083 1.382293 1.437153 1.256817 1.285570 1.284174 1.393974 1.255636 1.314840 1.560621 1.443534 1.559289 1.721457 1.630930 1.443355 1.280512 1.288905 1.518953 1.270554 1.375334 1.392681 1.420332 1.298596 1.482875 1.463379 1.370165 1.222708 1.340639 1.675760 1.514008 1.376379 1.888364 1.596504 2.105187 1.723231 1.555735 2.063226 2.286007 1.699991 1.562718 2.005750 1.805394 1.938295 1.388178 1.570504 1.351228 1.625649 1.379805 1.633385 1.560523 1.434606 1.618779 1.374320 1.321254 1.279642 1.384273 1.428541 1.614316 1.361445 1.524573 1.185756 1.298898 1.421553 1.253995 1.430616 1.681126 1.418776 1.289680 1.476908 1.402854 1.499908 1.382136 1.430503 1.477314 1.553687 1.343627 1.654933 1.396518 1.397058 1.369446 1.462530 1.487454 1.397012 1.399146 1.270261 1.601972 1.722482 1.318950 1.402490 1.618842 1.697719 1.621677 1.390185 1.855760 1.402120 1.696419 1.733116 1.480721 1.573790 1.654538 1.531258 1.589773 2.027409 1.935480 2.168745 1.684955 1.590765 1.875358 1.780858 1.690168 1.537055 1.822235 1.603665 1.846018 1.869307 1.883353 2.144968 1.966124 1.933570 2.283649 2.346153 2.283306 2.250470 2.056384 2.013860 2.228550 2.419195 2.201523 1.818007 2.164767 2.284944 1.946942 2.185564 2.373612 1.936050 2.277597 1.958015 2.067180 2.064842 2.011140 2.006532 2.421734 2.289683 2.091338 2.577676 2.429094 2.039924 2.260249 2.261580 1.766898 1.926499 2.108577 1.954532 2.181316 2.480948 2.377520 2.190819 2.242461 2.191231 2.298804 2.380167 2.297013 2.359771 2.614618 2.320050 2.347348 2.465463 2.368393 2.477217 2.394361 2.535083 2.781321 2.736478 2.565625 2.683456 2.754503 2.736744 2.857003 2.748779 2.945806 2.892298 2.848457 2.852852 2.955414 2.819890 2.852375 2.841743 2.866558 2.933125 2.891547 2.927242 2.921964 2.899527 2.937586 2.855135 2.875611 2.971390 2.794056 2.792164 2.877967 2.903766 2.641681 2.903194 2.888237 2.721202 2.836696 2.752660 2.732654 2.898434 2.858572 2.749478 2.719871 2.936127 2.818305 2.881938 2.762472 2.768379 2.835752 2.812269 2.903471 3.201421 3.082691 2.924936 2.799204 3.435952 2.922468 3.504689 3.447459 3.983577 4.203466 3.879166 5.151562 5.181829 5.174221 57.409357 57.410631 57.398745 57.401221 57.409251 57.409686 57.406036 57.402194 57.410284 57.399438 57.402288 57.400647 57.386611 57.383805 57.394790 57.400084 57.398863 57.402529 57.395175 57.393216 57.385007 80.073555 80.074235 80.069886 105.843248 105.842825 105.841569</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.197692987868D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13860S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T16:07:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="320">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="320">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="320">1.13229 0.85942 0.94139 0.92018 1.22272 1.13799 1.10397 0.39680 0.34277 0.35805 1.13240 0.85925 0.96494 0.85377 1.25181 1.08235 1.08971 0.41756 0.29876 0.28878 1.13242 0.85924 0.96963 0.84014 1.30208 1.02905 1.08476 0.42164 0.36240 0.21362 1.15923 0.83090 0.81317 0.76095 1.03865 0.97505 1.05373 0.23328 0.15099 0.22895 1.15921 0.83096 0.81598 0.82048 0.97980 1.14129 0.96725 0.16165 0.38840 0.16315 1.15930 0.83091 0.82770 0.71919 0.94302 1.16387 0.94230 0.10615 0.43583 0.05747 1.17455 0.81364 0.72876 0.62858 0.78914 0.86741 0.82264 -0.04653 0.01869 0.02863 1.17441 0.81361 0.73255 0.57569 0.89668 0.84285 0.79241 0.05646 0.06563 0.03145 1.17433 0.81397 0.72962 0.62747 0.90059 0.83419 0.87147 0.07249 0.03621 0.10634 1.17422 0.81405 0.71997 0.68841 0.87063 0.90785 0.91253 0.12335 0.20738 0.16130 1.17434 0.81387 0.72871 0.52770 0.87717 0.83634 0.87819 -0.05423 0.04168 -0.11071 1.17426 0.81383 0.74736 0.36549 0.88944 0.86498 0.88708 -0.01206 0.10933 -0.10268 1.17435 0.81397 0.72914 0.64704 0.89636 0.90516 0.79848 0.04165 0.13754 0.04275 1.17447 0.81402 0.79086 0.23176 0.86220 0.82832 0.82576 0.09189 0.06604 0.10851 1.17439 0.81382 0.76648 0.33568 0.84706 0.79915 0.93307 0.01888 0.12167 0.00094 1.17447 0.81402 0.79000 0.21763 0.90112 0.75481 0.85918 0.07270 0.17726 0.05644 1.17417 0.81417 0.71705 0.76451 0.92077 0.92991 0.88836 0.23172 0.20579 0.19036 1.17423 0.81416 0.72465 0.71094 0.88698 0.90081 0.92902 0.17481 0.20474 0.22016 1.17426 0.81420 0.72334 0.64619 0.83904 0.93145 0.90284 0.07856 0.22571 0.14649 1.17434 0.81424 0.73494 0.62449 0.75747 0.92327 0.94625 0.06644 0.16734 0.15908 1.17445 0.81387 0.76129 0.44749 0.88040 0.79228 0.92053 0.05199 0.14996 0.05329 1.17426 0.81426 0.72460 0.62194 0.90959 0.90668 0.85647 0.18697 0.18531 0.08622 1.17435 0.81399 0.75100 0.54517 0.88390 0.82289 0.92711 0.09071 0.20149 0.21339 1.17427 0.81410 0.74449 0.53348 0.87856 0.85736 0.92173 0.08524 0.20227 0.18446 1.17434 0.81416 0.74984 0.51364 0.89430 0.84441 0.89543 0.16111 0.21810 -0.00300 1.17441 0.81411 0.75713 0.52262 0.88582 0.81478 0.91231 0.12798 0.14327 0.06051 1.17436 0.81420 0.74854 0.60552 0.89386 0.81992 0.93796 0.18828 0.24339 0.22966 0.50764 0.23111 0.49958 0.21402 0.51292 0.23643 0.49025 0.19651 0.50742 0.22921 0.51523 0.27326 0.51671 0.24784 0.50740 0.20146 0.51057 0.23216 0.52357 0.30491 0.51276 0.24890 0.51571 0.25860 0.50695 0.21972 0.48438 0.17431 0.50702 0.23348 0.51313 0.26126 0.51531 0.23112 0.51383 0.25055 0.51432 0.24936 0.51791 0.22631 0.51877 0.23579 0.51951 0.25027 0.51856 0.25342 0.51965 0.26403 0.52137 0.25406</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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.415576 -0.239321 -0.215000 -0.244891 -0.428174 -0.185742 0.174495 0.018273 -0.166683 -0.579696 0.286954 0.262971 -0.186451 0.206179 0.188865 0.182380 -0.836810 -0.740500 -0.482083 -0.367872 -0.045557 -0.466301 -0.423985 -0.395970 -0.262306 -0.212942 -0.655690 0.261247 0.286405 0.250651 0.313241 0.263379 0.211506 0.235452 0.291134 0.257279 0.171519 0.238338 0.225688 0.273322 0.341309 0.259503 0.225607 0.253577 0.235624 0.236312 0.255779 0.245436 0.230212 0.228013 0.216326 0.224574</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.24299999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,17,18,21,25,26,22,23,24,19,20,10,12,15,13,9,16,14,11,8,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,17.3,18.3,25.1,26.1/rA:52OO1O1NNNCCCCCC3CC3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s7;s4;s8s9;s7;s8;s6;s2s4s13;s5s12;s3s6s9;s11;s11;s13;s6;s11;s19s20;s12;s15;s23;s24s25;s21;s9;s10;s10;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s23;s24;s25;s26;s27;s27;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185537</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H25N3O3)]</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="O"
                        id="a1"
                        x3="2.22726"
                        y3="-0.57002"
                        z3="-2.34755"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.03896"
                        y3="-0.74138"
                        z3="2.21213"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.3338"
                        y3="1.72735"
                        z3="-2.39608"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.44645"
                        y3="0.10233"
                        z3="0.09459"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.54204"
                        y3="-1.0334"
                        z3="0.93929"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.79942"
                        y3="1.46362"
                        z3="-0.11137"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.67612"
                        y3="-0.85065"
                        z3="-0.2447"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.54359"
                        y3="0.09166"
                        z3="-1.22954"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.49432"
                        y3="1.33454"
                        z3="-0.75771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.53436"
                        y3="1.07799"
                        z3="-1.86014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.12582"
                        y3="-2.22414"
                        z3="-0.82677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55141"
                        y3="0.6925"
                        z3="-0.25457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.29152"
                        y3="1.17396"
                        z3="1.26284"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2043"
                        y3="0.06607"
                        z3="1.24296"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.50342"
                        y3="-0.00672"
                        z3="0.98314"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.95671"
                        y3="1.55119"
                        z3="-1.19954"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.58271"
                        y3="-2.0022"
                        z3="-2.18409"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.30477"
                        y3="-3.22859"
                        z3="-1.0272"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.56064"
                        y3="0.7824"
                        z3="2.06535"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.27331"
                        y3="1.33768"
                        z3="-0.19852"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.81304"
                        y3="-2.87246"
                        z3="0.19737"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.59939"
                        y3="0.38851"
                        z3="0.97925"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.4831"
                        y3="1.7230"
                        z3="-0.46486"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.37547"
                        y3="0.33771"
                        z3="2.04061"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.36563"
                        y3="2.07625"
                        z3="0.58739"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.30175"
                        y3="1.38585"
                        z3="1.82459"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.10616"
                        y3="-3.22878"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.18196"
                        y3="2.20536"
                        z3="-0.14124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.05775"
                        y3="0.62471"
                        z3="-2.74277"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.03081"
                        y3="2.00602"
                        z3="-2.1830"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.06368"
                        y3="-1.33386"
                        z3="1.79649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.81599"
                        y3="2.08062"
                        z3="1.69534"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.99165"
                        y3="-2.96287"
                        z3="-2.54475"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.42128"
                        y3="-1.28657"
                        z3="-2.1092"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.13457"
                        y3="-1.63874"
                        z3="-2.93627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.90568"
                        y3="-3.32915"
                        z3="-0.10741"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.96073"
                        y3="-2.90738"
                        z3="-1.8525"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.89081"
                        y3="-4.21978"
                        z3="-1.28503"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.92024"
                        y3="1.64845"
                        z3="2.64863"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.32519"
                        y3="-0.03658"
                        z3="2.76398"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.08634"
                        y3="-0.93394"
                        z3="-2.01218"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.54758"
                        y3="0.94852"
                        z3="-1.19312"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.75625"
                        y3="2.32617"
                        z3="-0.0695"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.35328"
                        y3="-3.10452"
                        z3="1.16906"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.44385"
                        y3="-0.66088"
                        z3="0.66895"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.63858"
                        y3="0.49603"
                        z3="1.33169"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.52436"
                        y3="2.24751"
                        z3="-1.42676"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.34107"
                        y3="-0.1905"
                        z3="2.99926"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.09366"
                        y3="2.88182"
                        z3="0.44762"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.98556"
                        y3="1.66758"
                        z3="2.6337"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.67467"
                        y3="-3.73165"
                        z3="0.79089"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.63562"
                        y3="-3.03744"
                        z3="-0.93929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.24299999999977</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/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,17,18,21,25,26,22,23,24,19,20,10,12,15,13,9,16,14,11,8,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,17.3,18.3,25.1,26.1/rA:52OO1O1NNNCCCCCC3CC3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s7;s4;s8s9;s7;s8;s6;s2s4s13;s5s12;s3s6s9;s11;s11;s13;s6;s11;s19s20;s12;s15;s23;s24s25;s21;s9;s10;s10;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s23;s24;s25;s26;s27;s27;/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-31581.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=000185537-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">000185537</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="52">0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000504 0.000116 0.073808 0.018443</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.393388e-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">2726.7605724780</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">748</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C21H25N3O3</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="O"
                                 id="a1"
                                 x3="2.30933"
                                 y3="1.286101"
                                 z3="1.957739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.003295"
                                 y3="-0.076768"
                                 z3="-2.361676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.215253"
                                 y3="-0.92124"
                                 z3="2.817597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.377357"
                                 y3="-0.176572"
                                 z3="-0.093392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.585168"
                                 y3="0.643831"
                                 z3="-1.290436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.70704"
                                 y3="-1.422735"
                                 z3="0.578645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.733696"
                                 y3="0.847612"
                                 z3="-0.099418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.625054"
                                 y3="0.288133"
                                 z3="1.126469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.398028"
                                 y3="-1.063698"
                                 z3="1.114762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.637259"
                                 y3="-0.449831"
                                 z3="2.058528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.168064"
                                 y3="2.329527"
                                 z3="0.010632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.632462"
                                 y3="-0.58649"
                                 z3="0.386563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.217029"
                                 y3="-1.591601"
                                 z3="-0.821957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.146802"
                                 y3="-0.525608"
                                 z3="-1.179911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.56172"
                                 y3="-0.329992"
                                 z3="-1.010699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.852558"
                                 y3="-1.140887"
                                 z3="1.623797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.523747"
                                 y3="2.554605"
                                 z3="1.37603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.33335"
                                 y3="3.357701"
                                 z3="-0.144234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.499744"
                                 y3="-1.497738"
                                 z3="-1.69019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.181774"
                                 y3="-1.291976"
                                 z3="0.640874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.790547"
                                 y3="2.597498"
                                 z3="-1.155518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.533813"
                                 y3="-0.78282"
                                 z3="-0.777306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.581857"
                                 y3="-1.481332"
                                 z3="0.908196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.428635"
                                 y3="-0.990707"
                                 z3="-1.910278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.459437"
                                 y3="-2.148568"
                                 z3="0.016265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.372947"
                                 y3="-1.900422"
                                 z3="-1.377414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.0870"
                                 y3="2.983862"
                                 z3="-1.06729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.07834"
                                 y3="-2.084415"
                                 z3="0.811633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.162351"
                                 y3="0.261212"
                                 z3="2.751744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.151015"
                                 y3="-1.216022"
                                 z3="2.659318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.093946"
                                 y3="0.642704"
                                 z3="-2.191876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.731867"
                                 y3="-2.584302"
                                 z3="-0.941815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.943858"
                                 y3="3.575676"
                                 z3="1.40943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.35193"
                                 y3="1.844253"
                                 z3="1.550542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.206303"
                                 y3="2.464625"
                                 z3="2.19536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.923676"
                                 y3="3.159437"
                                 z3="-1.054963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.002151"
                                 y3="3.330816"
                                 z3="0.731301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.906758"
                                 y3="4.374009"
                                 z3="-0.217917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.851666"
                                 y3="-2.510728"
                                 z3="-1.953963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.283699"
                                 y3="-0.948935"
                                 z3="-2.620987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.159417"
                                 y3="1.530389"
                                 z3="1.509856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.452305"
                                 y3="-0.602713"
                                 z3="1.457957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.650725"
                                 y3="-2.27387"
                                 z3="0.848149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.343863"
                                 y3="2.5050"
                                 z3="-2.156178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.391393"
                                 y3="0.312077"
                                 z3="-0.828457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.574616"
                                 y3="-1.011225"
                                 z3="-1.060621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.640502"
                                 y3="-1.66277"
                                 z3="1.987867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.376814"
                                 y3="-0.80464"
                                 z3="-2.988188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.201069"
                                 y3="-2.856125"
                                 z3="0.400769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.0531"
                                 y3="-2.422973"
                                 z3="-2.060018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.670818"
                                 y3="3.194836"
                                 z3="-1.970309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.604305"
                                 y3="3.103662"
                                 z3="-0.109062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.24299999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25N3O3/c1-4-19(2,3)21-20(27,13-8-5-6-9-14(13)22-21)12-16-17(25)23-11-7-10-15(23)18(26)24(16)21/h4-6,8-9,15-16,22,27H,1,7,10-12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,17,18,21,25,26,22,23,24,19,20,10,12,15,13,9,16,14,11,8,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,17.3,18.3,25.1,26.1/rA:52OO1O1NNNCCCCCC3CC3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s7;s4;s8s9;s7;s8;s6;s2s4s13;s5s12;s3s6s9;s11;s11;s13;s6;s11;s19s20;s12;s15;s23;s24s25;s21;s9;s10;s10;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s1;s20;s20;s21;s22;s22;s23;s24;s25;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3049158 0.1662651 0.1540719</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= 22578 NPrTT= 115123 LenC2= 20229 LenP2D= 63683.</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= 320 RedAO= T EigKep= 6.21D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 313 313 313 314 314 MxSgAt= 52 MxSgA2= 52.</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">-1203.05179213258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.79147942978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260312702796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.36234507066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.570865640882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.50561360812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143268537459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.59735277151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091739163388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60681729420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009464522684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60755063150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000733337301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60777588899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225257499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60780580955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029920551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60804349667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237687125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60804906812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005571454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60804353024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005537882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805439012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010859879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805473889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805475531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805475600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805475636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805475638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60805475637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1203.60805476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197693067072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.257984220083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.129922525776e+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=      330226 IEndB=      330226 NGot=   939524096 MDV=   939313231</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313231 LenY=   939210390</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523252 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= 800000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.37D+02 8.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.92D+02 1.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 4.65D-01 4.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 2.69D-04 7.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 3.59D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 4.81D-12 1.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.34D-15 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 736 with 159 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 242.07 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">284.224 -31.093 211.466 2.971 2.025 230.535</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">448.884 -74.432 362.570 10.644 -1.102 507.459</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">PT14436.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T17:08:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.77437 -18.74770 -18.73803 -14.04424 -14.03973 -14.01347 -10.00963 -10.00241 -9.99335 -9.98413 -9.96375 -9.96193 -9.94982 -9.94044 -9.92604 -9.91484 -9.91332 -9.91224 -9.91192 -9.91127 -9.90886 -9.90884 -9.90469 -9.89925 -9.88581 -9.87827 -9.87429 -0.96571 -0.94911 -0.94755 -0.89889 -0.87917 -0.84970 -0.77493 -0.74696 -0.73937 -0.73302 -0.69993 -0.69213 -0.67162 -0.66483 -0.65208 -0.62068 -0.61328 -0.58704 -0.58086 -0.56389 -0.54413 -0.54125 -0.53133 -0.52221 -0.49744 -0.49031 -0.48430 -0.47133 -0.46748 -0.45637 -0.44217 -0.43066 -0.42302 -0.41387 -0.40729 -0.39986 -0.39638 -0.39229 -0.38920 -0.38630 -0.38401 -0.37761 -0.36701 -0.36587 -0.36334 -0.34679 -0.34370 -0.34235 -0.33798 -0.33566 -0.33005 -0.32599 -0.32517 -0.32093 -0.32065 -0.31726 -0.31399 -0.30366 -0.30074 -0.29194 -0.28784 -0.28405 -0.27168 -0.24015 -0.23830 -0.23290 -0.22488 -0.21722 -0.20549 -0.20023 -0.17970</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="222">-0.05332 -0.04311 -0.03353 -0.02522 -0.02101 0.03733 0.05689 0.06387 0.07394 0.07548 0.08004 0.08447 0.09021 0.09516 0.10075 0.10213 0.10499 0.10963 0.11562 0.11944 0.12232 0.12469 0.12892 0.13388 0.13753 0.14226 0.14491 0.14783 0.15249 0.15995 0.16087 0.16353 0.16578 0.17539 0.17764 0.18150 0.18560 0.18738 0.19396 0.19711 0.20087 0.20598 0.20906 0.21138 0.21633 0.22016 0.22292 0.22870 0.23223 0.23716 0.23965 0.24996 0.25247 0.25883 0.26273 0.26955 0.27093 0.27660 0.27773 0.28102 0.28472 0.29313 0.30616 0.30770 0.30953 0.31289 0.31930 0.32761 0.33805 0.34251 0.34739 0.35211 0.35524 0.35781 0.36338 0.36636 0.36850 0.37720 0.37996 0.39123 0.39212 0.39667 0.40484 0.40927 0.41475 0.41844 0.42113 0.42518 0.43001 0.43408 0.44187 0.44369 0.44707 0.45204 0.46531 0.47054 0.47835 0.48107 0.48627 0.49098 0.49654 0.49899 0.51346 0.51794 0.52341 0.53334 0.53570 0.54181 0.55467 0.56989 0.57717 0.58394 0.58921 0.60210 0.60467 0.61239 0.61696 0.62432 0.63979 0.64858 0.65716 0.67740 0.68729 0.69534 0.70912 0.71243 0.75148 0.76120 0.76907 0.78219 0.79871 0.82548 0.82872 0.83654 0.85518 0.86153 0.87723 0.88515 0.88811 0.89915 0.90303 0.91042 0.91857 0.93047 0.93482 0.93966 0.95170 0.96605 0.97582 0.97872 0.98820 0.99954 1.00347 1.01168 1.03334 1.04477 1.05802 1.07002 1.07862 1.08402 1.09081 1.09620 1.11368 1.12302 1.14054 1.14542 1.15603 1.15997 1.17412 1.18014 1.18909 1.19092 1.19395 1.22313 1.23077 1.23433 1.25386 1.25959 1.27391 1.30373 1.31587 1.33411 1.35454 1.38597 1.41366 1.41963 1.46733 1.48661 1.52963 1.56164 1.60516 1.63414 1.72984 1.78319 1.81247 22.33166 22.40128 22.47689 22.48601 22.50869 22.53080 22.57416 22.58637 22.59222 22.61071 22.63376 22.63929 22.65158 22.66798 22.67451 22.68006 22.69814 22.71965 22.73244 22.73794 22.78863 31.50872 31.56315 31.59428 41.56687 41.56914 41.58762</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.425771 -0.282395 -0.257445 -0.224345 -0.425982 -0.162114 0.249363 -0.010004 -0.153015 -0.592587 0.251969 0.209596 -0.187147 0.224466 0.217511 0.177300 -0.835289 -0.754355 -0.487348 -0.366776 -0.035916 -0.454212 -0.411150 -0.386792 -0.267243 -0.208689 -0.637215 0.271053 0.288338 0.247958 0.322602 0.270997 0.221051 0.231195 0.269422 0.236879 0.227720 0.226242 0.220503 0.275726 0.355176 0.263363 0.225339 0.228283 0.237419 0.233224 0.249378 0.242563 0.228248 0.225383 0.209514 0.228008</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N N N 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="27">-0.070595 -0.282395 -0.257445 -0.224345 -0.103380 -0.162114 0.249363 -0.010004 0.118039 -0.056291 0.251969 0.209596 0.083850 0.224466 0.217511 0.177300 -0.113620 -0.063515 0.008881 0.121927 0.192368 0.016432 -0.161773 -0.144230 -0.038995 0.016694 -0.199693</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">2.92560804e-02 -6.72780608e-01 -9.63533442e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84223643e+02 -3.10931454e+01 2.11465815e+02 2.97082471e+00 2.02501081e+00 2.30535146e+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">-6.3273 -2.7613 -0.0005 0.0004 0.0006 12.8193 35.5444 40.9233 60.0856</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">35.3862 40.8883 60.0193 64.2525 93.9942 109.6460 115.2115 122.1726 133.9877 162.4464 169.4534 195.2865 223.6596 237.1389 240.5303 260.0822 262.1347 281.4395 286.4852 296.3635 301.4760 312.4485 321.2112 339.5451 348.4057 361.6386 370.7992 383.5736 398.1772 431.1534 455.2572 473.1397 476.4031 504.6437 524.2965 539.0362 554.1913 568.5534 581.6061 589.4522 602.2881 632.3837 635.6495 676.9266 703.9779 705.9430 720.5588 750.5109 755.1911 759.9188 774.6439 793.4597 821.9077 844.5750 854.8686 864.8124 870.3095 898.4359 916.1429 921.7919 928.5651 938.9131 942.8458 944.7156 964.6419 974.3989 986.0110 995.6146 1001.5449 1011.8738 1018.0905 1019.7099 1028.5225 1049.1444 1058.3687 1076.1034 1085.1923 1087.4148 1114.0021 1123.2405 1133.7375 1154.8822 1162.7539 1167.4541 1169.4968 1171.1676 1175.5959 1195.9853 1209.5371 1233.1734 1249.6482 1259.1916 1267.8247 1274.2422 1281.5496 1284.6651 1294.4310 1302.2060 1311.5653 1314.9427 1318.0038 1330.1595 1332.1432 1352.0943 1370.7813 1372.7978 1386.3677 1388.9072 1417.4838 1420.9027 1459.3337 1462.3488 1468.0842 1473.6957 1477.3523 1479.9193 1487.3849 1491.1953 1493.1911 1505.8015 1593.1926 1602.9037 1620.2765 1623.4551 1647.9450 2939.8779 2947.9538 2987.5546 2989.1658 2995.6178 3015.1919 3023.1494 3056.0440 3076.4965 3077.4213 3087.0488 3088.5809 3090.7379 3099.7566 3104.8536 3106.6881 3110.3420 3117.7083 3126.2816 3132.8529 3149.5649 3166.2140 3197.7984 3478.3205 3550.6209</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">4.6584 4.6056 3.6933 4.2241 3.1865 3.6431 4.1235 4.4225 4.7186 4.7264 3.9258 1.3446 3.5448 2.9102 3.1862 3.3738 3.3830 4.1092 3.0843 1.9092 2.3456 2.2056 3.8738 1.9275 3.5231 4.3783 1.6235 2.6171 1.8837 2.6996 4.5100 4.0232 3.4802 5.0067 3.6013 3.5478 3.7221 4.4788 2.3181 3.1542 3.5907 4.2985 3.1379 2.7725 4.2653 2.6267 4.1308 2.7317 2.0572 2.5434 3.8043 3.3560 2.4172 3.7185 1.5245 2.5614 2.2150 2.5445 2.3612 1.7124 1.4261 1.3945 1.9492 2.0338 3.2175 1.3073 2.4989 1.2875 1.5050 2.0516 2.3170 2.4911 3.5307 1.6004 2.2543 2.6004 1.8531 2.2660 2.9716 2.1702 2.4174 1.7230 1.6265 2.2428 3.3854 1.2339 1.6650 2.5479 1.7896 1.3683 2.8717 1.4521 1.3326 1.4816 1.7407 1.6715 1.3242 1.3765 1.7711 1.3489 1.5758 1.7885 1.5042 3.9731 1.1934 2.4138 4.1935 1.3248 2.5849 1.2068 2.1054 1.1883 1.0866 1.1294 1.1023 2.3907 1.0672 1.0679 1.0861 1.0555 9.9097 6.6133 9.8594 7.9568 4.5823 1.0828 1.0828 1.0670 1.0366 1.0355 1.0629 1.0637 1.0612 1.0988 1.0971 1.1014 1.0951 1.0697 1.1047 1.0899 1.0948 1.0989 1.1033 1.0858 1.0898 1.0942 1.0999 1.1140 1.0770 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0034 0.0045 0.0078 0.0103 0.0166 0.0258 0.0322 0.0389 0.0499 0.0735 0.0664 0.0302 0.1045 0.0964 0.1086 0.1345 0.1370 0.1918 0.1491 0.0988 0.1256 0.1269 0.2355 0.1309 0.2520 0.3374 0.1315 0.2269 0.1760 0.2957 0.5507 0.5306 0.4654 0.7512 0.5833 0.6074 0.6735 0.8530 0.4620 0.6457 0.7674 1.0128 0.7470 0.7485 1.2454 0.7712 1.2636 0.9066 0.6913 0.8654 1.3450 1.2449 0.9621 1.5628 0.6564 1.1287 0.9885 1.2101 1.1677 0.8573 0.7245 0.7243 1.0209 1.0695 1.7640 0.7313 1.4314 0.7519 0.8894 1.2376 1.4150 1.5261 2.2006 1.0379 1.4878 1.7742 1.2858 1.5787 2.1728 1.6132 1.8308 1.3540 1.2956 1.8011 2.7281 0.9972 1.3557 2.1472 1.5425 1.2259 2.6422 1.3565 1.2620 1.4174 1.6844 1.6253 1.3073 1.3752 1.7950 1.3742 1.6129 1.8644 1.5728 4.2795 1.3213 2.6802 4.7488 1.5058 3.0600 1.4356 2.6418 1.4972 1.3798 1.4451 1.4175 3.0850 1.3911 1.3990 1.4268 1.4100 14.8199 10.0112 15.2503 12.3557 7.3320 5.5139 5.5443 5.6111 5.4573 5.4750 5.6937 5.7280 5.8392 6.1274 6.1215 6.1839 6.1551 6.0208 6.2540 6.1903 6.2254 6.2635 6.3183 6.2524 6.3021 6.3954 6.4965 6.7118 7.6772 7.9181</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.4051 0.3799 0.3145 1.4380 1.0747 0.4980 2.2679 0.7914 3.7847 0.6673 1.8875 0.9416 3.4279 6.1288 4.6221 3.2841 0.5293 0.4156 1.7574 10.0402 2.4903 6.6998 3.6074 7.5392 23.9883 3.5267 55.8028 21.9482 22.6280 5.7732 5.6307 22.7864 14.5523 0.7716 13.2378 32.1777 16.1679 4.0967 1.4241 9.7488 50.1500 37.8486 29.2688 21.5601 5.8835 27.4048 10.2372 14.4666 64.6664 23.7936 6.9458 14.9475 6.1971 5.1115 2.0313 10.5977 1.7760 12.4958 9.4112 12.9308 72.3558 2.7816 22.8851 6.2973 32.2157 0.3210 18.0537 1.0953 11.9414 11.8559 82.5224 21.8458 17.8880 2.6716 4.5448 24.8724 24.9404 64.5427 18.0516 12.8452 39.4131 9.6272 6.1055 0.6381 3.1620 5.7472 9.8086 13.4461 0.8751 36.9253 20.7887 0.4663 12.4714 10.0313 4.6057 15.4904 11.6786 1.3181 22.9645 2.9589 34.1687 92.1809 4.9478 224.5387 20.6004 74.7002 39.0866 24.2323 22.0954 12.0395 78.9805 5.1363 9.4233 35.6363 31.9312 44.1890 1.7251 1.3309 7.7245 26.5743 154.3132 6.4336 240.6381 191.8459 16.9466 27.8912 12.4948 49.0592 21.3004 27.2808 21.9910 34.8108 8.5231 30.3233 11.9837 25.4075 18.4343 22.2485 28.0980 5.2988 2.8142 22.9067 4.8878 1.9160 8.5971 19.5795 27.3772 17.2635 73.6095 10.5358</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">8 8 8 7 7 7 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</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
