<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177934</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</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="2.4001" y3="3.0014" z3="0.2004"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.3023"
                        y3="-0.8302"
                        z3="-0.2306"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.6218"
                        y3="-2.6875"
                        z3="-0.4247"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.5291"
                        y3="-0.4590"
                        z3="-0.7908"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.6392"
                        y3="1.4406"
                        z3="-0.5157"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-7.1672"
                        y3="-0.8755"
                        z3="2.3787"/>
                  <atom elementType="C" id="a7" x3="0.4917" y3="1.8561" z3="0.5271"/>
                  <atom elementType="C" id="a8" x3="1.5452" y3="0.9174" z3="0.3656"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9340"
                        y3="1.5574"
                        z3="0.7637"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6957"
                        y3="1.6715"
                        z3="0.1679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7828"
                        y3="1.0796"
                        z3="-1.6391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.2790"
                        y3="0.7988"
                        z3="-1.4842"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0481"
                        y3="1.1565"
                        z3="-0.2995"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0630"
                        y3="3.1027"
                        z3="0.4186"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9589"
                        y3="1.1263"
                        z3="-0.0329"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9045"
                        y3="-1.0954"
                        z3="0.1666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6492"
                        y3="-0.4889"
                        z3="0.3654"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0191"
                        y3="-0.2729"
                        z3="-0.0263"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.9652"
                        y3="-0.6595"
                        z3="-0.5881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.2606"
                        y3="-1.9509"
                        z3="0.1780"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0966"
                        y3="-2.5541"
                        z3="0.1524"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.5235"
                        y3="4.4688"
                        z3="0.4901"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.9606"
                        y3="-1.5820"
                        z3="-1.5385"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.1724"
                        y3="1.9652"
                        z3="-0.2429"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.6378"
                        y3="-1.9720"
                        z3="1.5750"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.3266"
                        y3="-3.0488"
                        z3="-0.0440"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.9220"
                        y3="-3.4661"
                        z3="0.3564"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.5110"
                        y3="-2.1997"
                        z3="-0.2488"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3817"
                        y3="2.3560"
                        z3="1.3684"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.0304"
                        y3="0.6281"
                        z3="1.3386"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3000"
                        y3="0.3654"
                        z3="-2.3153"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6847"
                        y3="2.0521"
                        z3="-2.1419"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7487"
                        y3="0.8059"
                        z3="-2.4766"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.7230"
                        y3="1.6269"
                        z3="-0.9168"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1522"
                        y3="0.2105"
                        z3="0.2441"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.5040"
                        y3="1.9457"
                        z3="0.3105"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.2241"
                        y3="0.6902"
                        z3="-1.0684"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.7521"
                        y3="-1.0816"
                        z3="0.5184"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.3877"
                        y3="0.1932"
                        z3="-0.0427"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.4900"
                        y3="-0.6986"
                        z3="-1.5523"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.9690"
                        y3="-2.8464"
                        z3="-0.3798"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.3518"
                        y3="-2.0348"
                        z3="0.2796"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.2412"
                        y3="5.2031"
                        z3="0.1107"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.2853"
                        y3="4.7305"
                        z3="1.5256"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.3906"
                        y3="4.5568"
                        z3="-0.1052"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.8794"
                        y3="-1.4879"
                        z3="-1.6738"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.4207"
                        y3="-1.6984"
                        z3="-2.5267"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.0522"
                        y3="-2.5289"
                        z3="-0.9992"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.6207"
                        y3="1.7487"
                        z3="-1.2181"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.9396"
                        y3="3.0345"
                        z3="-0.2164"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.9115"
                        y3="1.7684"
                        z3="0.5407"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.8805"
                        y3="-2.9220"
                        z3="2.0637"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.5467"
                        y3="-1.9010"
                        z3="1.5263"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.5013"
                        y3="-4.1205"
                        z3="-0.0599"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.1701"
                        y3="-3.3133"
                        z3="-0.4252"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.4593"
                        y3="-3.2921"
                        z3="1.3338"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.2130"
                        y3="-4.5220"
                        z3="0.3213"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.7957"
                        y3="-0.9410"
                        z3="3.3255"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.1789"
                        y3="-0.9670"
                        z3="2.4620"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a59" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 31 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25369999999975</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/C22H31N3O3/c1-14-11-20(26)28-21-15(2)22-18(12-17(14)21)19(16(3)27-22)13-24-8-6-10-25(4)9-5-7-23/h11-12,24H,5-10,13,23H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,22,23,20,11,25,13,19,12,26,17,9,21,15,14,16,8,7,28,18,10,6,5,4,3,1,2/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:59OOO1NNNC3C3CC3CCCC3C3C3C3C3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s1s8;;s4s11;s5s11;s1s7;s10;;s8s16;s2s15s16;s4;s19;s16;s14;s4;s15;s6s20;s21;s21;s2s3s26;s9;s9;s11;s11;s12;s12;s13;s13;s5;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s27;s27;s6;s6;/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-20436.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=000177934.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177934</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 11 12 12 13 13 14 15 15 16 16 16 17 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">10 14 18 28 28 12 19 23 9 13 37 25 58 59 8 9 14 10 17 29 30 15 12 13 31 32 33 34 35 36 22 18 24 17 18 21 38 20 39 40 25 41 42 26 27 43 44 45 46 47 48 49 50 51 52 53 28 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3627 1.3586 1.4138 1.3854 1.2259 1.4579 1.4641 1.464 1.4655 1.4534 1.0202 1.4589 1.0192 1.0192 1.4202 1.4757 1.3756 1.3897 1.4101 1.0972 1.097 1.3904 1.5302 1.5298 1.0956 1.0992 1.098 1.0976 1.096 1.0967 1.4705 1.4005 1.4901 1.4082 1.3986 1.4714 1.086 1.5303 1.0968 1.0985 1.5297 1.0946 1.0991 1.3402 1.501 1.0946 1.0943 1.0944 1.0937 1.0963 1.0936 1.0949 1.0947 1.095 1.0956 1.0945 1.4716 1.086 1.0953 1.0953 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">10 18 12 12 19 9 9 13 25 25 58 8 8 9 7 7 10 5 5 5 7 7 29 1 1 8 12 12 12 13 13 31 4 4 4 11 11 33 5 5 5 11 11 35 1 1 7 10 10 18 17 17 18 8 8 16 2 2 15 4 4 4 20 20 39 19 19 19 25 25 41 16 16 26 14 14 14 43 43 44 4 4 4 46 46 47 15 15 15 49 49 50 6 6 6 20 20 52 21 21 28 21 21 21 55 55 56 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">14 28 19 23 23 13 37 37 58 59 59 9 14 14 10 17 17 7 29 30 29 30 30 8 15 15 13 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 7 22 22 18 24 24 18 21 21 16 38 38 15 16 16 20 39 40 39 40 40 25 41 42 41 42 42 26 27 27 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 20 52 53 52 53 53 28 54 54 55 56 57 56 57 57 3 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">106.863 121.8882 110.6257 110.6261 110.2759 110.6198 109.6193 109.3425 109.3408 109.7388 106.2673 126.9466 106.3757 126.6778 105.7603 135.5502 118.6895 109.9401 110.0471 110.347 109.587 109.9002 106.9717 110.2778 125.6744 124.0478 112.9657 111.9456 107.2134 111.1975 108.2539 104.7789 111.9755 111.2283 109.6115 109.0024 108.0232 106.8162 110.189 109.5459 110.1841 110.201 108.8801 107.8039 110.7232 115.9866 133.2902 115.4751 122.647 121.8778 118.4627 123.0052 118.5321 119.6874 118.9022 121.4103 115.6034 120.7591 123.6375 111.9752 109.8892 110.6075 109.4362 108.4915 106.2667 112.9694 112.5728 107.5976 110.2216 108.5864 104.4266 119.1552 119.926 120.9189 111.4561 110.3674 110.7744 108.0754 107.7679 108.2813 112.3994 112.2622 112.3214 108.2117 102.6102 108.5092 110.3425 111.9211 110.3434 107.5647 108.9941 107.5647 110.1812 109.002 109.7245 109.2172 111.3676 107.2743 123.0963 120.9344 115.9693 110.8218 110.8139 111.9188 108.9434 107.0899 107.0878 122.1223 116.5691 121.3086</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="148">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">14 14 10 10 28 28 18 18 19 19 19 23 23 23 12 12 12 23 23 23 12 12 12 19 19 19 13 13 13 37 37 37 9 9 9 37 37 37 58 58 58 59 59 59 9 9 14 14 8 8 8 14 14 14 8 8 9 9 7 7 17 17 7 7 10 10 1 1 8 8 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 1 1 1 7 7 7 10 10 24 24 10 10 10 18 18 18 18 18 21 21 17 17 21 21 17 17 18 18 4 4 4 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 16 16 27 27 16 16 16 26 26 26 21 21 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">10 10 14 14 18 18 28 28 12 12 12 12 12 12 19 19 19 19 19 19 23 23 23 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 25 25 25 25 25 25 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 24 24 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">8 15 7 22 15 16 3 26 11 33 34 11 33 34 20 39 40 20 39 40 46 47 48 46 47 48 7 29 30 7 29 30 11 35 36 11 35 36 20 52 53 20 52 53 10 17 10 17 5 29 30 5 29 30 1 22 1 22 1 15 1 15 16 38 16 38 18 24 18 24 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 43 44 45 43 44 45 2 16 2 16 49 50 51 49 50 51 8 38 8 38 2 15 2 15 26 27 26 27 25 41 42 25 41 42 25 41 42 6 52 53 6 52 53 6 52 53 28 54 28 54 55 56 57 55 56 57 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">0.0076 179.9965 -0.0113 -179.9748 -179.9977 0.0042 -179.9516 -0.0089 176.6266 -61.1362 56.7607 -60.8729 61.3643 179.2611 -178.1673 -56.3255 60.693 59.1281 -179.0302 -62.0116 59.6741 -62.6006 174.7919 -177.6215 60.1038 -62.5037 -179.5591 -58.7619 59.0601 59.7888 -179.414 -61.592 178.2519 -60.3512 58.086 -60.9314 60.4655 178.9027 175.9619 56.1295 -61.0708 59.772 -60.0604 -177.2607 179.9632 -0.0365 -0.0054 179.9949 -89.9999 148.9263 31.648 89.9626 -31.1112 -148.3895 0.0104 179.9654 -179.9583 -0.0033 -0.0013 -179.9904 179.9985 0.0094 179.9895 0.0718 -0.0102 -179.9279 -179.9831 -0.0306 0.0043 179.9568 -59.2359 177.2651 61.5552 67.2151 -56.2839 -171.9938 -178.4078 58.0932 -57.6166 -179.3126 59.6816 -58.3631 53.8389 -67.167 174.7883 -60.7442 178.2499 60.2052 14.1518 -105.9484 134.1373 -165.8013 74.0984 -45.8159 179.984 -0.0181 0.0311 -179.9709 -119.6531 0.092 119.8376 60.2963 -179.9586 -60.2129 -0.0024 179.9132 -179.9924 -0.0768 -179.9848 0.0174 0.0057 -179.9922 179.9795 -0.0177 -0.0105 179.9923 60.7608 -64.8838 -179.3972 -61.3403 173.015 58.5017 -176.885 57.4703 -57.043 60.6907 -179.6073 -61.3092 -172.409 -52.707 65.591 -58.5816 61.1204 179.4184 0.0057 179.9968 -179.997 -0.006 60.5416 -60.5316 -179.991 -119.4556 119.4711 0.0118 0.0039 179.947 -179.9876 -0.0444</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">329</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26565 NPrTT= 134067 LenC2= 20028 LenP2D= 59422.</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= 342 RedAO= T EigKep= 1.75D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 329</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="319">2.65626 2.71501 2.65222 2.74456 2.35751 2.80716 2.81241 2.79093 2.80184 2.80398 1.94854 2.79740 1.93535 1.93821 2.76142 2.85792 2.61824 2.70319 2.65811 2.09694 2.11572 2.64762 2.91830 2.90899 2.09703 2.09248 2.12064 2.09130 2.10877 2.09547 2.81674 2.68211 2.85439 2.68864 2.71743 2.76485 2.06676 2.91680 2.08871 2.11591 2.91904 2.09379 2.09778 2.61134 2.85984 2.08962 2.09089 2.08246 2.08640 2.11775 2.08492 2.08743 2.08082 2.08720 2.10970 2.08991 2.75417 2.06635 2.09050 2.09053 2.08215 1.85314 2.12637 1.96334 1.96268 1.96133 1.99044 1.93097 1.94405 1.99814 1.98538 1.94948 2.19486 1.86545 2.22272 1.86049 2.35017 2.07252 1.96131 1.87134 1.96397 1.92392 1.89485 1.84484 1.91371 2.18139 2.18807 1.97480 1.92752 1.89081 1.91347 1.89924 1.85368 1.98901 1.94615 1.87144 1.89272 1.89417 1.86574 1.93124 1.97363 1.88563 1.90642 1.90601 1.85853 1.93197 2.01364 2.33751 1.98873 2.15821 2.13624 2.08042 2.14516 2.05760 2.07840 2.11017 2.09461 2.00659 2.11837 2.15822 1.96634 1.88695 1.94333 1.86387 1.91850 1.88085 1.95281 1.93627 1.89850 1.90348 1.91269 1.85760 2.08846 2.09389 2.10083 1.93897 1.94181 1.89364 1.87216 1.90175 1.91518 1.93095 1.96692 1.92009 1.88449 1.87443 1.88391 1.93433 1.93342 1.93366 1.90197 1.85580 1.90266 1.93381 1.98123 1.88591 1.90331 1.87795 1.87800 2.16145 2.11528 2.00645 1.93865 1.93956 1.93897 1.86985 1.88705 1.88718 2.04262 2.01411 2.22646 0.00353 -3.14003 -0.00626 3.12486 -3.14137 0.00113 3.14005 -0.00160 2.88778 -1.24552 0.79124 -1.15979 0.99009 3.02685 -2.68672 -0.63117 1.43175 1.36013 -2.86750 -0.80458 1.06711 -1.04457 3.13534 -2.97940 1.19210 -0.91116 -3.13423 -1.01762 1.00353 0.94127 3.05789 -1.20414 -3.12300 -0.97794 1.07445 -0.92217 1.22289 -3.00790 -2.81836 1.31634 -0.76506 1.19398 -0.95451 -3.03591 -3.12797 0.01457 -0.00402 3.13852 -2.41088 1.78607 -0.22707 0.75195 -1.33428 2.93576 0.00638 -3.12206 3.12996 0.00152 0.00021 -3.13940 3.14103 0.00142 3.13906 -0.00465 -0.00150 3.13798 -3.13947 0.00251 -0.00015 -3.14136 -0.99765 3.10686 1.08607 1.15467 -1.02401 -3.04480 -3.10510 0.99941 -1.02138 -3.07819 1.02138 -1.00476 1.04495 -1.13867 3.11837 -0.97553 3.12404 1.09790 0.93437 -1.15018 3.02452 -2.22084 1.97780 -0.13068 3.14151 -0.00102 -0.00047 3.14019 -2.10681 0.00666 2.12056 1.03520 -3.13451 -1.02061 0.00042 -3.13907 -3.14124 0.00245 3.14151 0.00091 -0.00001 -3.14061 3.14112 0.00049 -0.00054 -3.14118 1.17990 -0.95017 -2.98774 -0.88921 -3.01928 1.22634 -2.92492 1.22819 -0.80938 1.14696 -2.94334 -0.91119 -2.98747 -0.79459 1.23757 -0.96036 1.23252 -3.01851 -0.00002 -3.14136 3.14062 -0.00072 1.04422 -1.03571 -3.13773 -2.09641 2.10684 0.00482 0.00106 -3.14061 -3.14077 0.00075</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">0.000021 0.000002 0.004532 0.000776</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">-1.053792e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 11 12 12 13 13 14 15 15 16 16 16 17 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">10 14 18 28 28 12 19 23 9 13 37 25 58 59 8 9 14 10 17 29 30 15 12 13 31 32 33 34 35 36 22 18 24 17 18 21 38 20 39 40 25 41 42 26 27 43 44 45 46 47 48 49 50 51 52 53 28 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4056 1.4367 1.4035 1.4524 1.2475 1.4855 1.4883 1.4769 1.4827 1.4838 1.0311 1.4803 1.0241 1.0257 1.4613 1.5124 1.3855 1.4305 1.4066 1.1097 1.1196 1.4011 1.5443 1.5394 1.1097 1.1073 1.1222 1.1067 1.1159 1.1089 1.4906 1.4193 1.5105 1.4228 1.438 1.4631 1.0937 1.5435 1.1053 1.1197 1.5447 1.108 1.1101 1.3819 1.5134 1.1058 1.1064 1.102 1.1041 1.1207 1.1033 1.1046 1.1011 1.1045 1.1164 1.1059 1.4574 1.0935 1.1062 1.1063 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">10 18 12 12 19 9 9 13 25 25 58 8 8 9 7 7 10 5 5 5 7 7 29 1 1 8 12 12 12 13 13 31 4 4 4 11 11 33 5 5 5 11 11 35 1 1 7 10 10 18 17 17 18 8 8 16 2 2 15 4 4 4 20 20 39 19 19 19 25 25 41 16 16 26 14 14 14 43 43 44 4 4 4 46 46 47 15 15 15 49 49 50 6 6 6 20 20 52 21 21 28 21 21 21 55 55 56 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">14 28 19 23 23 13 37 37 58 59 59 9 14 14 10 17 17 7 29 30 29 30 30 8 15 15 13 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 7 22 22 18 24 24 18 21 21 16 38 38 15 16 16 20 39 40 39 40 40 25 41 42 41 42 42 26 27 27 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 20 52 53 52 53 53 28 54 54 55 56 57 56 57 57 3 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">106.1769 121.8315 112.488 112.4539 112.3757 114.0482 110.6384 111.3892 114.4826 113.7511 111.6949 125.761 106.8822 127.3481 106.5977 134.6554 118.7469 112.3737 107.22 112.5276 110.2337 108.5669 105.7008 109.6482 124.985 125.3667 113.1498 110.4396 108.3351 109.632 108.8184 106.2077 113.9627 111.5057 107.2246 108.4442 108.5294 106.899 110.6511 113.0829 108.0387 109.2292 109.2068 106.4844 110.6937 115.3739 133.9287 113.9468 123.6562 122.397 119.1992 122.909 117.8918 119.0839 120.9029 120.0131 114.9693 121.3743 123.6564 112.6634 108.114 111.3424 106.7943 109.9222 107.7647 111.8898 110.939 108.7772 109.0606 109.5879 106.4319 119.6604 119.9713 120.3682 111.096 111.2572 108.4963 107.2671 108.9605 109.7344 110.6352 112.6967 110.0117 107.9733 107.3973 107.9402 110.829 110.777 110.7905 108.9762 106.3292 109.014 110.7983 113.5163 108.0541 109.0511 107.5999 107.6018 123.8425 121.1965 114.961 111.076 111.1287 111.0948 107.134 108.1196 108.128 117.0318 115.3994 127.5689</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">14 14 10 10 28 28 18 18 19 19 19 23 23 23 12 12 12 23 23 23 12 12 12 19 19 19 13 13 13 37 37 37 9 9 9 37 37 37 58 58 58 59 59 59 9 9 14 14 8 8 8 14 14 14 8 8 9 9 7 7 17 17 7 7 10 10 1 1 8 8 13 13 13 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 1 1 1 7 7 7 10 10 24 24 10 10 10 18 18 18 18 18 21 21 17 17 21 21 17 17 18 18 4 4 4 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 16 16 27 27 16 16 16 26 26 26 21 21 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">10 10 14 14 18 18 28 28 12 12 12 12 12 12 19 19 19 19 19 19 23 23 23 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 25 25 25 25 25 25 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 24 24 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">8 15 7 22 15 16 3 26 11 33 34 11 33 34 20 39 40 20 39 40 46 47 48 46 47 48 7 29 30 7 29 30 11 35 36 11 35 36 20 52 53 20 52 53 10 17 10 17 5 29 30 5 29 30 1 22 1 22 1 15 1 15 16 38 16 38 18 24 18 24 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 43 44 45 43 44 45 2 16 2 16 49 50 51 49 50 51 8 38 8 38 2 15 2 15 26 27 26 27 25 41 42 25 41 42 25 41 42 6 52 53 6 52 53 6 52 53 28 54 28 54 55 56 57 55 56 57 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">0.2017 -179.9106 -0.3583 179.0393 -179.988 0.0647 179.9104 -0.0933 165.4807 -71.3404 45.3561 -66.4302 56.7487 173.4452 -153.9364 -36.1593 82.0355 77.9334 -164.2895 -46.0947 61.142 -59.849 179.643 -170.7098 68.2991 -52.2089 -179.5732 -58.2989 57.5037 53.9268 175.2011 -68.9964 -178.9453 -56.0421 61.5508 -52.8377 70.0654 -172.3417 -161.4969 75.4049 -43.851 68.4015 -54.6966 -173.9526 -179.2197 0.8337 -0.2313 179.8221 -138.1108 102.3562 -12.988 43.1069 -76.4261 168.2297 0.3661 -178.8782 179.3334 0.0892 0.0131 -179.874 179.9698 0.0827 179.855 -0.2652 -0.0867 179.7932 -179.8792 0.1432 -0.009 -179.9866 -57.157 178.0144 62.2315 66.1618 -58.6669 -174.4497 -177.9057 57.2656 -58.5172 -176.3684 58.5177 -57.5702 59.8686 -65.2454 178.6668 -55.8942 178.9918 62.904 53.5491 -65.8873 173.3033 -127.2334 113.3303 -7.4791 179.9947 -0.0594 -0.0274 179.9185 -120.7308 0.364 121.4806 59.2935 -179.6117 -58.4951 0.024 -179.8569 -179.9809 0.1382 179.9959 0.0533 0.0006 -179.942 179.9734 0.0279 -0.0314 -179.977 67.6069 -54.4371 -171.1805 -50.9451 -172.9891 70.2674 -167.5846 70.3714 -46.372 65.7133 -168.6445 -52.2098 -171.1727 -45.5305 70.9042 -55.0294 70.6128 -172.9525 -0.0021 -179.9876 179.9432 -0.0423 59.8339 -59.3368 -179.7745 -120.1113 120.718 0.2803 0.0628 -179.9414 -179.9509</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.4001" y3="3.0014" z3="0.2004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.3023"
                                 y3="-0.8302"
                                 z3="-0.2306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.6218"
                                 y3="-2.6875"
                                 z3="-0.4247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.5291"
                                 y3="-0.4590"
                                 z3="-0.7908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.6392"
                                 y3="1.4406"
                                 z3="-0.5157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-7.1672"
                                 y3="-0.8755"
                                 z3="2.3787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4917" y3="1.8561" z3="0.5271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.5452" y3="0.9174" z3="0.3656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9340"
                                 y3="1.5574"
                                 z3="0.7637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6957"
                                 y3="1.6715"
                                 z3="0.1679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.7828"
                                 y3="1.0796"
                                 z3="-1.6391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.2790"
                                 y3="0.7988"
                                 z3="-1.4842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0481"
                                 y3="1.1565"
                                 z3="-0.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.0630"
                                 y3="3.1027"
                                 z3="0.4186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9589"
                                 y3="1.1263"
                                 z3="-0.0329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9045"
                                 y3="-1.0954"
                                 z3="0.1666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6492"
                                 y3="-0.4889"
                                 z3="0.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.0191"
                                 y3="-0.2729"
                                 z3="-0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.9652"
                                 y3="-0.6595"
                                 z3="-0.5881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.2606"
                                 y3="-1.9509"
                                 z3="0.1780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.0966"
                                 y3="-2.5541"
                                 z3="0.1524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.5235"
                                 y3="4.4688"
                                 z3="0.4901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.9606"
                                 y3="-1.5820"
                                 z3="-1.5385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.1724"
                                 y3="1.9652"
                                 z3="-0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.6378"
                                 y3="-1.9720"
                                 z3="1.5750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.3266"
                                 y3="-3.0488"
                                 z3="-0.0440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.9220"
                                 y3="-3.4661"
                                 z3="0.3564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.5110"
                                 y3="-2.1997"
                                 z3="-0.2488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.3817"
                                 y3="2.3560"
                                 z3="1.3684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.0304"
                                 y3="0.6281"
                                 z3="1.3386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.3000"
                                 y3="0.3654"
                                 z3="-2.3153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.6847"
                                 y3="2.0521"
                                 z3="-2.1419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.7487"
                                 y3="0.8059"
                                 z3="-2.4766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.7230"
                                 y3="1.6269"
                                 z3="-0.9168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.1522"
                                 y3="0.2105"
                                 z3="0.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.5040"
                                 y3="1.9457"
                                 z3="0.3105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.2241"
                                 y3="0.6902"
                                 z3="-1.0684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.7521"
                                 y3="-1.0816"
                                 z3="0.5184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.3877"
                                 y3="0.1932"
                                 z3="-0.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.4900"
                                 y3="-0.6986"
                                 z3="-1.5523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.9690"
                                 y3="-2.8464"
                                 z3="-0.3798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.3518"
                                 y3="-2.0348"
                                 z3="0.2796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.2412"
                                 y3="5.2031"
                                 z3="0.1107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.2853"
                                 y3="4.7305"
                                 z3="1.5256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.3906"
                                 y3="4.5568"
                                 z3="-0.1052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.8794"
                                 y3="-1.4879"
                                 z3="-1.6738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.4207"
                                 y3="-1.6984"
                                 z3="-2.5267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.0522"
                                 y3="-2.5289"
                                 z3="-0.9992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.6207"
                                 y3="1.7487"
                                 z3="-1.2181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.9396"
                                 y3="3.0345"
                                 z3="-0.2164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.9115"
                                 y3="1.7684"
                                 z3="0.5407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.8805"
                                 y3="-2.9220"
                                 z3="2.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.5467"
                                 y3="-1.9010"
                                 z3="1.5263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.5013"
                                 y3="-4.1205"
                                 z3="-0.0599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.1701"
                                 y3="-3.3133"
                                 z3="-0.4252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.4593"
                                 y3="-3.2921"
                                 z3="1.3338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.2130"
                                 y3="-4.5220"
                                 z3="0.3213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.7957"
                                 y3="-0.9410"
                                 z3="3.3255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.1789"
                                 y3="-0.9670"
                                 z3="2.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a59" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25369999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31N3O3/c1-14-11-20(26)28-21-15(2)22-18(12-17(14)21)19(16(3)27-22)13-24-8-6-10-25(4)9-5-7-23/h11-12,24H,5-10,13,23H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,22,23,20,11,25,13,19,12,26,17,9,21,15,14,16,8,7,28,18,10,6,5,4,3,1,2/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:59OOO1NNNC3C3CC3CCCC3C3C3C3C3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s1s8;;s4s11;s5s11;s1s7;s10;;s8s16;s2s15s16;s4;s19;s16;s14;s4;s15;s6s20;s21;s21;s2s3s26;s9;s9;s11;s11;s12;s12;s13;s13;s5;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s27;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2619303 0.0643622 0.0551181</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="238">-0.08508 -0.04787 -0.02193 0.00517 0.04693 0.05598 0.06571 0.06627 0.07729 0.08272 0.09179 0.09188 0.09711 0.10243 0.10607 0.10900 0.10911 0.11691 0.11788 0.12507 0.12798 0.13386 0.13416 0.14052 0.14204 0.14450 0.14674 0.14999 0.15392 0.15513 0.15917 0.16018 0.16130 0.16591 0.17010 0.17464 0.17517 0.17828 0.18619 0.18695 0.19151 0.19404 0.19484 0.19955 0.19983 0.20272 0.20879 0.21628 0.21920 0.22598 0.22753 0.22970 0.23375 0.23564 0.23948 0.24062 0.24178 0.24994 0.25217 0.25805 0.26021 0.26253 0.26765 0.27425 0.27565 0.27981 0.28373 0.28913 0.29266 0.29475 0.29798 0.29954 0.30796 0.30968 0.32115 0.32913 0.33338 0.33904 0.34484 0.34792 0.34948 0.35365 0.35736 0.36456 0.37031 0.37212 0.38010 0.38331 0.38587 0.38770 0.38987 0.39109 0.40262 0.40580 0.40728 0.41286 0.41698 0.41838 0.42493 0.43074 0.44061 0.44574 0.45730 0.46134 0.46685 0.47613 0.48054 0.48522 0.48979 0.49295 0.49816 0.49896 0.50533 0.52065 0.52604 0.52716 0.53414 0.54045 0.55618 0.56389 0.57554 0.58083 0.59086 0.60503 0.61402 0.63347 0.63429 0.64397 0.66078 0.67628 0.69422 0.71097 0.72082 0.73232 0.75711 0.76230 0.76894 0.77164 0.78592 0.80082 0.81068 0.82610 0.83524 0.84441 0.85907 0.86384 0.87002 0.87720 0.88544 0.88886 0.89650 0.90447 0.91130 0.91636 0.92601 0.94893 0.96145 0.97281 0.97479 0.98231 0.99975 1.00117 1.00947 1.02003 1.02568 1.02704 1.03542 1.03757 1.05300 1.05530 1.06645 1.07266 1.07653 1.07766 1.08323 1.10114 1.10346 1.10481 1.10951 1.12015 1.12346 1.13305 1.14913 1.15707 1.16663 1.17303 1.18079 1.19250 1.21398 1.22196 1.23835 1.24184 1.25751 1.27329 1.29615 1.31049 1.31858 1.33776 1.35085 1.35962 1.36786 1.37582 1.41583 1.42279 1.46413 1.57169 1.60560 1.68742 1.75200 1.80603 22.29847 22.47485 22.49018 22.51148 22.51522 22.55645 22.57046 22.57614 22.61228 22.62205 22.62497 22.63207 22.63455 22.65450 22.65766 22.67532 22.68620 22.69319 22.73653 22.77176 22.81204 22.85665 31.47421 31.53633 31.55212 41.51582 41.55106 41.57219</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-201.5830 -155.9112 -163.5535</array>
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                  </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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                           </atom>
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                           <atom elementType="N"
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                                 x3="-7.316062"
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                                 id="a21"
                                 x3="3.707068"
                                 y3="-2.626033"
                                 z3="0.685192">
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                                 id="a22"
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                           </atom>
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                                 x3="5.036667"
                                 y3="-2.99673"
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                                 x3="2.64081"
                                 y3="-3.653625"
                                 z3="0.997295">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="6.123545"
                                 y3="-2.071762"
                                 z3="0.324202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.229149"
                                 y3="1.193642"
                                 z3="1.501016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.894773"
                                 y3="-0.213207"
                                 z3="0.468457">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.910011"
                                 y3="1.335724"
                                 z3="-2.308917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.128101"
                                 y3="2.744636"
                                 z3="-1.254926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.329654"
                                 y3="1.797364"
                                 z3="-1.834343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.019835"
                                 y3="1.68725"
                                 z3="-0.074243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.387461"
                                 y3="-0.085859"
                                 z3="-0.263532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.588243"
                                 y3="1.354909"
                                 z3="0.766509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.588007"
                                 y3="1.309564"
                                 z3="-1.445086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.177216"
                                 y3="-1.476593"
                                 z3="0.723937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.529853"
                                 y3="0.211569"
                                 z3="0.346599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.119389"
                                 y3="-0.395021"
                                 z3="-1.239302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.047019"
                                 y3="-2.684361"
                                 z3="-0.573663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.429644"
                                 y3="-2.1526"
                                 z3="0.406848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.424285"
                                 y3="4.471903"
                                 z3="-1.186989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.440768"
                                 y3="4.699064"
                                 z3="0.579768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.910033"
                                 y3="3.786427"
                                 z3="-0.197698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.695588"
                                 y3="-0.700525"
                                 z3="-2.653586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.398821"
                                 y3="-0.395638"
                                 z3="-3.148055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.950958"
                                 y3="-1.902522"
                                 z3="-2.274235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.831277"
                                 y3="1.735018"
                                 z3="-1.298692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.891878"
                                 y3="3.067445"
                                 z3="-0.546462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.016587"
                                 y3="2.063069"
                                 z3="0.428789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.411624"
                                 y3="-3.09643"
                                 z3="1.71665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.490498"
                                 y3="-1.65888"
                                 z3="1.167882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.345229"
                                 y3="-4.031671"
                                 z3="0.790909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.906187"
                                 y3="-3.727438"
                                 z3="0.173486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.079675"
                                 y3="-3.381164"
                                 z3="1.91092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.083915"
                                 y3="-4.650551"
                                 z3="1.151639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.36981"
                                 y3="-0.950493"
                                 z3="3.250461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.937591"
                                 y3="-1.481754"
                                 z3="2.879917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a59" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25369999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31N3O3/c1-14-11-20(26)28-21-15(2)22-18(12-17(14)21)19(16(3)27-22)13-24-8-6-10-25(4)9-5-7-23/h11-12,24H,5-10,13,23H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,22,23,20,11,25,13,19,12,26,17,9,21,15,14,16,8,7,28,18,10,6,5,4,3,1,2/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:59OOO1NNNC3C3CC3CCCC3C3C3C3C3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s1s8;;s4s11;s5s11;s1s7;s10;;s8s16;s2s15s16;s4;s19;s16;s14;s4;s15;s6s20;s21;s21;s2s3s26;s9;s9;s11;s11;s12;s12;s13;s13;s5;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s27;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2826531 0.0571070 0.0500601</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= 318 318 318 318 318 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26565 NPrTT= 134067 LenC2= 19459 LenP2D= 57623.</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= 342 RedAO= T EigKep= 1.97D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 323 323 324 324 324 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.57888857798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.55892290955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019965668425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.91061956105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351696651504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1243.73964737233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.170972188723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.07987398483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.340226612494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.16433086317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084456878345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17573988332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011409020154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17829316689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002553283565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17857122641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278059525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17858794237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016715961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17874291545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154973074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17875483799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011922541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17874933753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005500463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17875564805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006310524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17875591327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17875591721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17875591726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17875591738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.17875591742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1245.17875592</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">1.240996155434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.963734679194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.946293142235e+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=      373664 IEndB=      373664 NGot=   939524096 MDV=   939284379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284379 LenY=   939166974</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">-3.25356226e+00 -5.45623414e-02 6.14216172e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040869023 0.024844453 -0.007305007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003613470 0.025004579 -0.000899909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041251178 -0.002440146 -0.006777347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404184 -0.007202359 0.004741939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173588 0.015160215 -0.002657597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071396 0.011892862 0.008581193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010862962 0.007968625 0.008169661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004852714 -0.030095326 0.001476913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003153353 0.003007792 -0.001349560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031420223 -0.017278741 -0.005325749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003478165 0.012573643 -0.000605690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012763087 0.005472628 0.003926538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009857031 -0.005650257 -0.010874536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033254888 0.004560953 0.003262232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006969165 0.006116277 -0.001307528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019010358 -0.017550622 0.003259880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009212048 0.004279788 0.001205609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018398328 0.004328547 -0.002954364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001512378 -0.005982205 0.007116923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005322254 0.002895336 0.004587195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029144501 0.014582724 0.004595694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006010670 0.007255861 -0.000195701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011216327 -0.007524048 0.006050920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664870 0.007174436 -0.000540068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001474996 -0.007870036 -0.004234528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025028607 -0.003736085 -0.004150336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478082 -0.002594358 0.000049943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033040886 -0.027469542 0.005832563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005778519 0.003619526 0.000728181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535748 -0.009894848 0.011520102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002986650 -0.006352167 -0.002838159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002303384 0.005600855 -0.001808342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006686479 0.000411558 -0.014358808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004220846 0.002656035 0.004985696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009261646 -0.009786167 0.007941805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323082 0.004586493 0.004213159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006574530 -0.003399067 -0.008169182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019068 -0.005694194 0.000910741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861856 0.003755995 0.005624878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007615919 -0.001255495 -0.014636606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004033391 -0.004092413 -0.003997120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008036476 0.000112046 0.001842096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004360463 0.002015717 -0.001098651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891105 0.004751762 0.006834409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006058554 0.000202217 -0.002059417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005557424 0.006287848 -0.002107722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005602777 -0.002749589 -0.013971049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006280110 -0.004031157 0.004318349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006170355 -0.002375821 -0.003356644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003265273 0.004235715 0.000482420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006919634 -0.002353707 0.001179934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000389909 -0.017377603 -0.000261470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005911300 0.003541671 -0.003206502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004076878 -0.003931455 -0.000615981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006676422 0.002016762 -0.002962929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005393660 0.002177091 0.004841278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003287710 -0.003761085 -0.000505436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006982160 0.006648994 0.009243396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012068199 0.002709487 -0.002391708</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041251178</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010115792</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21564390217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21565076661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006864433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21565073743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21565079180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21565080174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21565080362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21565080378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21565080382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1245.21565080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239048797417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.849076409194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.890290244745e+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=      373664 IEndB=      373664 NGot=   939524096 MDV=   939284379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284379 LenY=   939166974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.239048797417D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17311.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T10:01:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
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                            delimiter="|"
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                            size="342">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="342">1.13225 0.85935 0.95124 0.86833 1.10830 1.13166 1.23729 0.22433 0.26032 0.43889 1.13229 0.85935 0.94703 0.88330 1.12558 1.09556 1.23589 0.28411 0.20309 0.45186 1.13249 0.85918 0.97546 0.84717 1.11764 1.25346 1.02202 0.24094 0.38993 0.36456 1.15937 0.83088 0.83394 0.74649 0.97011 0.90182 1.15554 0.10963 0.02015 0.32158 1.15939 0.83086 0.84123 0.76244 0.91695 1.15285 0.97777 0.08211 0.33874 0.17931 1.15941 0.83100 0.84645 0.79018 0.95081 1.13320 0.97533 0.16066 0.45570 0.22845 1.17418 0.81382 0.74207 0.35569 0.92127 0.89660 0.85004 -0.13548 -0.05664 0.22686 1.17420 0.81371 0.74984 0.42846 0.91761 0.94346 0.81542 -0.12310 -0.09887 0.22393 1.17421 0.81410 0.72599 0.67983 0.88363 0.95713 0.84588 0.10264 0.27653 0.09263 1.17424 0.81365 0.76475 0.32989 0.98396 0.76288 0.86609 0.04956 0.09462 0.19296 1.17425 0.81413 0.72299 0.62787 0.86997 0.92758 0.88269 0.10415 0.21940 0.14019 1.17430 0.81416 0.73316 0.60903 0.89912 0.84126 0.91246 0.10364 0.08752 0.19141 1.17427 0.81423 0.73315 0.60649 0.80379 0.94740 0.90716 0.01990 0.25240 0.09617 1.17437 0.81379 0.77188 0.33954 0.74144 0.97824 0.83460 -0.01286 -0.02992 0.19934 1.17425 0.81383 0.74811 0.38123 0.92146 0.91451 0.80099 -0.05186 -0.15242 0.20945 1.17422 0.81379 0.74635 0.43869 0.92220 0.91249 0.82299 -0.25947 -0.11275 0.21499 1.17426 0.81388 0.73818 0.62781 0.92939 0.92330 0.79349 0.22518 0.19095 0.26524 1.17432 0.81368 0.76100 0.39099 0.77918 0.93513 0.85698 0.03557 0.00648 0.19749 1.17429 0.81418 0.73331 0.60301 0.80074 0.92090 0.93065 0.05668 0.13281 0.13753 1.17427 0.81415 0.72616 0.62457 0.90635 0.89503 0.87536 0.20254 0.16614 0.09917 1.17442 0.81379 0.76281 0.34630 0.94146 0.90803 0.73230 -0.07043 -0.16999 0.19776 1.17409 0.81432 0.72495 0.70037 0.95188 0.88548 0.94142 0.23458 0.17446 0.21486 1.17421 0.81430 0.73242 0.69300 0.93247 0.87346 0.90360 0.21212 0.15033 0.19825 1.17412 0.81430 0.72374 0.71078 0.89743 0.92592 0.94026 0.17008 0.20690 0.23046 1.17429 0.81430 0.73234 0.60731 0.93370 0.85165 0.86029 0.21154 0.10556 0.11063 1.17430 0.81396 0.74945 0.57259 0.91142 0.94272 0.80036 0.06571 0.24939 0.24386 1.17414 0.81426 0.72408 0.72641 0.90826 0.91524 0.93246 0.19663 0.21509 0.21122 1.17449 0.81391 0.79932 0.21731 0.92041 0.80310 0.77245 0.08391 0.15108 0.15857 0.51945 0.25506 0.52199 0.27509 0.52094 0.27702 0.51532 0.25866 0.52174 0.28598 0.51966 0.26060 0.52100 0.26795 0.52073 0.27068 0.51311 0.24458 0.52023 0.22178 0.51656 0.24052 0.52166 0.30124 0.52022 0.26351 0.51780 0.28247 0.50876 0.23801 0.51094 0.24241 0.50828 0.22883 0.52005 0.24878 0.51731 0.28559 0.51984 0.24389 0.50940 0.24076 0.51234 0.24321 0.50940 0.24109 0.52541 0.28621 0.51843 0.24937 0.51403 0.22498 0.51128 0.24906 0.51103 0.24629 0.51282 0.24433 0.51246 0.22440 0.51166 0.24364</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.211952 -0.218049 -0.202834 -0.049497 -0.241660 -0.531198 0.211587 0.155342 -0.552560 -0.032582 -0.483221 -0.366056 -0.354962 0.189575 0.240456 0.326519 -0.681663 0.049163 -0.304091 -0.483750 0.363555 -0.816401 -0.684158 -0.793982 -0.401604 -0.523762 -0.817785 0.105461 0.225497 0.202914 0.202043 0.226012 0.192278 0.219747 0.211049 0.208585 0.242303 0.257983 0.242915 0.177099 0.216267 0.199726 0.253229 0.246656 0.262884 0.231167 0.197097 0.236267 0.249833 0.244448 0.249504 0.188378 0.232196 0.260995 0.239661 0.242689 0.242852 0.263140 0.244696</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="342">1.13239 0.85924 0.95484 0.90538 1.04635 1.12809 1.24216 0.23375 0.30284 0.45360 1.13238 0.85926 0.95192 0.90033 1.08402 1.11168 1.22800 0.24597 0.27099 0.45577 1.13254 0.85913 0.97879 0.85571 1.06126 1.27235 1.03846 0.21569 0.41875 0.37562 1.15939 0.83094 0.82890 0.75222 1.04504 0.94393 1.02047 0.22843 0.10947 0.18622 1.15938 0.83095 0.83398 0.77672 0.89896 1.20767 0.92927 0.09298 0.46043 0.11012 1.15931 0.83124 0.83155 0.76458 0.94689 1.15000 0.97712 0.17368 0.48537 0.26442 1.17427 0.81387 0.73983 0.40936 0.89875 0.88855 0.83717 -0.08759 -0.07479 0.24634 1.17427 0.81375 0.74657 0.46919 0.89734 0.92670 0.81355 -0.12504 -0.08363 0.21389 1.17429 0.81415 0.72550 0.67442 0.84402 0.91566 0.88699 0.07523 0.21723 0.15387 1.17436 0.81368 0.76366 0.39569 0.95981 0.75857 0.83917 -0.01655 0.10274 0.20238 1.17429 0.81417 0.72259 0.63738 0.86071 0.91206 0.88856 0.08859 0.19942 0.15606 1.17437 0.81419 0.73188 0.62426 0.88665 0.79005 0.94161 0.11300 0.05265 0.21635 1.17433 0.81427 0.73154 0.61773 0.78855 0.92418 0.91404 0.01213 0.20232 0.15948 1.17451 0.81377 0.76819 0.41557 0.70799 0.95814 0.82846 -0.04588 -0.01025 0.20504 1.17429 0.81388 0.74668 0.41061 0.91038 0.90071 0.80331 -0.07504 -0.12547 0.20775 1.17426 0.81383 0.74390 0.46326 0.91287 0.89835 0.82566 -0.23852 -0.12304 0.21365 1.17429 0.81390 0.73963 0.62504 0.92100 0.92251 0.79013 0.22801 0.18056 0.25656 1.17439 0.81371 0.76193 0.42550 0.76652 0.93622 0.83786 0.03330 0.01962 0.19640 1.17435 0.81421 0.73259 0.61942 0.80106 0.90499 0.91771 0.08440 0.11011 0.15108 1.17433 0.81416 0.72865 0.61008 0.89597 0.87731 0.87615 0.16794 0.12662 0.12041 1.17447 0.81383 0.76242 0.38895 0.93085 0.90106 0.72119 -0.07105 -0.16308 0.19009 1.17414 0.81431 0.72263 0.72032 0.94590 0.87985 0.92947 0.22719 0.17627 0.21029 1.17428 0.81433 0.73316 0.69591 0.93731 0.91790 0.82327 0.22342 0.19797 0.12336 1.17416 0.81432 0.72275 0.72157 0.89937 0.90932 0.93308 0.17968 0.20018 0.22826 1.17436 0.81432 0.73150 0.61714 0.91212 0.88268 0.81960 0.18273 0.16819 0.08559 1.17431 0.81404 0.74756 0.56426 0.90449 0.92564 0.81019 0.04719 0.23799 0.25960 1.17417 0.81428 0.72251 0.73915 0.91034 0.90370 0.92481 0.20902 0.20464 0.20962 1.17461 0.81388 0.80032 0.24510 0.90068 0.78415 0.76587 0.06081 0.16772 0.16991 0.51281 0.25533 0.51412 0.28436 0.51492 0.29024 0.51118 0.26853 0.51195 0.30347 0.51587 0.26927 0.51141 0.28004 0.51567 0.27973 0.50515 0.24614 0.51620 0.22794 0.51105 0.25431 0.51303 0.30743 0.51448 0.29569 0.51242 0.29775 0.50566 0.25558 0.50566 0.25540 0.49967 0.21514 0.51568 0.25824 0.50823 0.30103 0.51491 0.26234 0.50547 0.24626 0.50920 0.24790 0.50546 0.24584 0.51598 0.29510 0.51226 0.25951 0.51028 0.23760 0.50658 0.25237 0.50658 0.25195 0.51024 0.24936 0.50387 0.21998 0.50326 0.23837</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.258655 -0.240303 -0.208285 -0.105027 -0.300460 -0.584168 0.154247 0.153415 -0.481361 0.006475 -0.453838 -0.345010 -0.338551 0.184453 0.232906 0.315770 -0.651632 0.034547 -0.309917 -0.391626 0.351266 -0.800372 -0.640926 -0.782687 -0.388238 -0.485274 -0.812248 0.116943 0.231856 0.201526 0.194843 0.220292 0.184586 0.214863 0.208551 0.204605 0.248713 0.255860 0.234642 0.179538 0.189837 0.189823 0.238755 0.238941 0.285191 0.226077 0.190740 0.222753 0.248265 0.242899 0.248699 0.188922 0.228226 0.252114 0.241049 0.241465 0.240402 0.276149 0.258375</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">-3.42409785e+00 -2.97472071e-01 2.57335145e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.7032 -0.7561 0.6541</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7604</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-217.3788 -157.8695 -160.8765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.5751 -2.6044 -5.1277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-38.6705 20.8388 17.8318 16.5751 -2.6044 -5.1277</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-514.7405 -0.7435 1.0297 16.6502 88.0579 17.5431 -13.1795 0.0120 8.4053 9.0849</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25716.4035 -3867.1502 -1051.5524 1879.2639 -749.8239 186.4526 339.6633 -535.1129 355.4324 -4487.4902 -3633.3741 -857.8339 -32.0103 -109.6971 150.4854</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1245.2156508</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.589E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.648E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-28.750605,15.493125,13.25748,12.3231462,-1.9363272,-3.8123323</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H31N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.4240978 -0.2974721 0.2573351</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.32451166"
                        y3="2.76685475"
                        z3="-0.23243942">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003326 0.000006774 -0.000000682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008514 -0.000020792 0.000002971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004322 -0.000001630 -0.000001010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006431 -0.000002823 0.000002119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001733 0.000009992 0.000001726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002836 -0.000013736 -0.000002151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006168 0.000014570 0.000004667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005417 0.000000370 0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006012 -0.000009913 0.000003187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001844 -0.000007490 0.000001193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004749 0.000000533 0.000002683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000407 -0.000002162 -0.000000410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009955 -0.000003318 0.000001559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010199 -0.000008679 0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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      </module>
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                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
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               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177934</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
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               <parameter dictRef="cc:frameworkgroup">
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               <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="2.32451"
                        y3="2.76686"
                        z3="-0.23244"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.72442"
                        y3="-0.69404"
                        z3="0.09606"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.34174"
                        y3="-2.32937"
                        z3="0.2469"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.97654"
                        y3="-0.18129"
                        z3="-1.02906"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.88497"
                        y3="1.47755"
                        z3="-0.47205"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-7.03857"
                        y3="-1.16161"
                        z3="2.50409"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5034"
                        y3="1.40034"
                        z3="0.22238"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.71542"
                        y3="0.58492"
                        z3="0.25985"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.90254"
                        y3="0.9063"
                        z3="0.48019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8079"
                        y3="1.46341"
                        z3="-0.02478"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.22702"
                        y3="1.64235"
                        z3="-1.29062"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.70958"
                        y3="1.27978"
                        z3="-1.05528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.27978"
                        y3="1.02471"
                        z3="-0.24613"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.89899"
                        y3="2.69603"
                        z3="-0.0681"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.15573"
                        y3="1.08654"
                        z3="-0.09026"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33174"
                        y3="-1.23162"
                        z3="0.44986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9853"
                        y3="-0.77457"
                        z3="0.49967"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.38084"
                        y3="-0.29291"
                        z3="0.15648"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.31606"
                        y3="-0.50523"
                        z3="-0.46714"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.37458"
                        y3="-1.91659"
                        z3="0.15495"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.70707"
                        y3="-2.62603"
                        z3="0.68519"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.17296"
                        y3="3.98834"
                        z3="-0.22483"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.74765"
                        y3="-0.82017"
                        z3="-2.34081"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.28007"
                        y3="2.04834"
                        z3="-0.39416"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.50265"
                        y3="-2.02248"
                        z3="1.42561"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.03667"
                        y3="-2.99673"
                        z3="0.61958"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.64081"
                        y3="-3.65363"
                        z3="0.9973"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.12355"
                        y3="-2.07176"
                        z3="0.3242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.22915"
                        y3="1.19364"
                        z3="1.50102"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.89477"
                        y3="-0.21321"
                        z3="0.46846"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.91001"
                        y3="1.33572"
                        z3="-2.30892"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1281"
                        y3="2.74464"
                        z3="-1.25493"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.32965"
                        y3="1.79736"
                        z3="-1.83434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.01983"
                        y3="1.68725"
                        z3="-0.07424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.38746"
                        y3="-0.08586"
                        z3="-0.26353"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.58824"
                        y3="1.35491"
                        z3="0.76651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.58801"
                        y3="1.30956"
                        z3="-1.44509"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.17722"
                        y3="-1.47659"
                        z3="0.72394"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.52985"
                        y3="0.21157"
                        z3="0.3466"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.11939"
                        y3="-0.39502"
                        z3="-1.2393"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.04702"
                        y3="-2.68436"
                        z3="-0.57366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.42964"
                        y3="-2.1526"
                        z3="0.40685"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.42429"
                        y3="4.4719"
                        z3="-1.18699"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.44077"
                        y3="4.69906"
                        z3="0.57977"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.91003"
                        y3="3.78643"
                        z3="-0.1977"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.69559"
                        y3="-0.70053"
                        z3="-2.65359"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.39882"
                        y3="-0.39564"
                        z3="-3.14806"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.95096"
                        y3="-1.90252"
                        z3="-2.27424"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.83128"
                        y3="1.73502"
                        z3="-1.29869"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.89188"
                        y3="3.06745"
                        z3="-0.54646"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.01659"
                        y3="2.06307"
                        z3="0.42879"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.41162"
                        y3="-3.09643"
                        z3="1.71665"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.4905"
                        y3="-1.65888"
                        z3="1.16788"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.34523"
                        y3="-4.03167"
                        z3="0.79091"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.90619"
                        y3="-3.72744"
                        z3="0.17349"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.07967"
                        y3="-3.38116"
                        z3="1.91092"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.08392"
                        y3="-4.65055"
                        z3="1.15164"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.36981"
                        y3="-0.95049"
                        z3="3.25046"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.93759"
                        y3="-1.48175"
                        z3="2.87992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a59" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 31 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25369999999975</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/C22H31N3O3/c1-14-11-20(26)28-21-15(2)22-18(12-17(14)21)19(16(3)27-22)13-24-8-6-10-25(4)9-5-7-23/h11-12,24H,5-10,13,23H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,22,23,20,11,25,13,19,12,26,17,9,21,15,14,16,8,7,28,18,10,6,5,4,3,1,2/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:59OOO1NNNC3C3CC3CCCC3C3C3C3C3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s1s8;;s4s11;s5s11;s1s7;s10;;s8s16;s2s15s16;s4;s19;s16;s14;s4;s15;s6s20;s21;s21;s2s3s26;s9;s9;s11;s11;s12;s12;s13;s13;s5;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s27;s27;s6;s6;/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-24262.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=000177934-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">000177934</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000242 0.000049 0.101511 0.022582</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.359872e-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">2474.5217055410</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">796</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H31N3O3</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="-2.454844"
                                 y3="2.875988"
                                 z3="-0.333754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.962297"
                                 y3="-0.442571"
                                 z3="0.240718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.630279"
                                 y3="-2.009246"
                                 z3="0.516701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.779366"
                                 y3="-0.101462"
                                 z3="0.917745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.721258"
                                 y3="1.527868"
                                 z3="0.093125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.695376"
                                 y3="-1.91327"
                                 z3="-2.314955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.689978"
                                 y3="1.376929"
                                 z3="-0.503271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.92562"
                                 y3="0.619026"
                                 z3="-0.318666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.691827"
                                 y3="0.786517"
                                 z3="-0.674296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.982271"
                                 y3="1.578122"
                                 z3="-0.219229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.092843"
                                 y3="1.794443"
                                 z3="0.79092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.555729"
                                 y3="1.334299"
                                 z3="0.609111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.094186"
                                 y3="0.985313"
                                 z3="-0.056243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.038163"
                                 y3="2.717952"
                                 z3="-0.513166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.337525"
                                 y3="1.275263"
                                 z3="-0.033429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.599126"
                                 y3="-1.132916"
                                 z3="-0.038513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.242433"
                                 y3="-0.748421"
                                 z3="-0.227745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.610413"
                                 y3="-0.114805"
                                 z3="0.054291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.089683"
                                 y3="-0.594816"
                                 z3="0.413093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.08683"
                                 y3="-2.113267"
                                 z3="0.136189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.022146"
                                 y3="-2.529493"
                                 z3="0.0676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.270332"
                                 y3="3.984478"
                                 z3="-0.680763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.575559"
                                 y3="-0.409442"
                                 z3="2.347728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.422968"
                                 y3="2.320947"
                                 z3="0.066121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.170722"
                                 y3="-2.480233"
                                 z3="-1.05214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.359006"
                                 y3="-2.826976"
                                 z3="0.251625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.996904"
                                 y3="-3.638957"
                                 z3="-0.023098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.408365"
                                 y3="-1.820408"
                                 z3="0.35053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.992708"
                                 y3="0.816923"
                                 z3="-1.741946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.652115"
                                 y3="-0.298603"
                                 z3="-0.401496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.800909"
                                 y3="1.744369"
                                 z3="1.860365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.024679"
                                 y3="2.861082"
                                 z3="0.501552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.215885"
                                 y3="1.996215"
                                 z3="1.229913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.845059"
                                 y3="1.491297"
                                 z3="-0.447469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.170254"
                                 y3="-0.093936"
                                 z3="0.217056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.378444"
                                 y3="1.059924"
                                 z3="-1.125469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.451859"
                                 y3="1.601311"
                                 z3="1.085712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.462808"
                                 y3="-1.511799"
                                 z3="-0.30247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.2971"
                                 y3="-0.094843"
                                 z3="-0.550587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.920919"
                                 y3="-0.337026"
                                 z3="1.117581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.761472"
                                 y3="-2.678494"
                                 z3="1.031901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.125746"
                                 y3="-2.438944"
                                 z3="-0.080392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.475674"
                                 y3="4.687049"
                                 z3="0.148077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.543924"
                                 y3="4.497909"
                                 z3="-1.621915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.804889"
                                 y3="3.743168"
                                 z3="-0.687521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.538294"
                                 y3="-0.18283"
                                 z3="2.650559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.265023"
                                 y3="0.167459"
                                 z3="3.016843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.745208"
                                 y3="-1.484204"
                                 z3="2.530382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.952826"
                                 y3="2.24631"
                                 z3="1.032486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.000686"
                                 y3="3.332988"
                                 z3="-0.033461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.185529"
                                 y3="2.1704"
                                 z3="-0.718581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.039153"
                                 y3="-3.588454"
                                 z3="-1.082168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.17856"
                                 y3="-2.030724"
                                 z3="-0.86075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.702823"
                                 y3="-3.861679"
                                 z3="0.334383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.237915"
                                 y3="-3.545568"
                                 z3="0.776274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.45861"
                                 y3="-3.606502"
                                 z3="-0.989019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.473475"
                                 y3="-4.627949"
                                 z3="0.070719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.008713"
                                 y3="-1.857565"
                                 z3="-3.072763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.571876"
                                 y3="-2.343936"
                                 z3="-2.628415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a59" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25369999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31N3O3/c1-14-11-20(26)28-21-15(2)22-18(12-17(14)21)19(16(3)27-22)13-24-8-6-10-25(4)9-5-7-23/h11-12,24H,5-10,13,23H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,22,23,20,11,25,13,19,12,26,17,9,21,15,14,16,8,7,28,18,10,6,5,4,3,1,2/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:59OOO1NNNC3C3CC3CCCC3C3C3C3C3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s1s8;;s4s11;s5s11;s1s7;s10;;s8s16;s2s15s16;s4;s19;s16;s14;s4;s15;s6s20;s21;s21;s2s3s26;s9;s9;s11;s11;s12;s12;s13;s13;s5;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s27;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2826531 0.0571070 0.0500601</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= 26565 NPrTT= 134067 LenC2= 19459 LenP2D= 57623.</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= 342 RedAO= T EigKep= 1.97D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 323 324 324 324 324 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.65990508641</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.83113503141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171229944996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.87445696461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043321933199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.12082692446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.753630040147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.16061634533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.039789420870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19262113619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032004790862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21279248539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020171349193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21529459180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002502106414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21550198600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207394194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21553223913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030253139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21560589558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073656445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21561698347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011087893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21561128521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005698267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21561757022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006285014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21561787047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21561787447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21561787458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.21561787471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</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">-1245.21561787</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">1.239049042683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.849076849361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.890290483262e+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=      374236 IEndB=      374236 NGot=   939524096 MDV=   939283807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283807 LenY=   939166402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523160 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= 590000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 7.83D+02 1.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 3.68D+02 4.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.23D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 6.86D-04 2.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 9.38D-08 2.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.36D-11 2.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 4.01D-15 4.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 820 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 292.75 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">380.937 43.769 318.975 -17.035 -8.174 178.337</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">667.700 105.712 611.634 -52.968 -27.008 293.371</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">PT10100.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T10:43:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.82463 -18.81322 -18.74764 -13.98714 -13.98519 -13.97047 -10.02300 -9.97881 -9.96867 -9.96857 -9.95061 -9.93743 -9.93310 -9.93092 -9.92478 -9.92242 -9.91984 -9.91886 -9.91783 -9.91682 -9.91309 -9.91204 -9.90951 -9.90733 -9.89806 -9.89569 -9.89074 -9.88875 -1.01299 -1.00499 -0.93650 -0.83382 -0.82776 -0.80064 -0.79305 -0.76661 -0.75031 -0.70691 -0.70199 -0.69541 -0.67642 -0.66604 -0.64997 -0.63400 -0.62625 -0.61359 -0.58908 -0.58575 -0.56738 -0.55890 -0.53142 -0.52643 -0.51831 -0.50079 -0.48677 -0.47627 -0.45886 -0.44627 -0.44096 -0.43211 -0.42676 -0.42042 -0.41543 -0.41184 -0.40899 -0.40234 -0.39666 -0.39487 -0.38818 -0.38737 -0.38058 -0.37505 -0.37433 -0.37072 -0.36953 -0.36538 -0.36280 -0.35579 -0.35223 -0.35098 -0.34866 -0.34275 -0.33913 -0.33138 -0.32538 -0.32487 -0.32396 -0.31685 -0.31104 -0.30587 -0.30050 -0.29522 -0.29281 -0.29047 -0.28880 -0.27894 -0.26478 -0.24154 -0.22208 -0.20955 -0.19067 -0.17845 -0.17386 -0.15787</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="238">-0.09410 -0.05313 -0.02748 -0.00114 0.04594 0.04685 0.06186 0.06351 0.07337 0.07969 0.08440 0.08611 0.09262 0.09547 0.10115 0.10451 0.10562 0.10872 0.10993 0.11792 0.12193 0.12521 0.12796 0.13252 0.13445 0.13919 0.14215 0.14409 0.14676 0.14979 0.15226 0.15329 0.15546 0.15604 0.15838 0.16176 0.16724 0.17262 0.17567 0.18012 0.18253 0.18570 0.18900 0.19026 0.19293 0.19855 0.19982 0.20454 0.20920 0.21259 0.21417 0.22403 0.22798 0.22908 0.23060 0.23759 0.23964 0.24425 0.24747 0.25206 0.25567 0.25665 0.26010 0.26753 0.26901 0.27509 0.27804 0.28319 0.28534 0.29233 0.29334 0.29463 0.29616 0.30224 0.31156 0.31594 0.32396 0.32580 0.33385 0.33645 0.34214 0.34234 0.34703 0.35475 0.35717 0.36263 0.36587 0.37052 0.37277 0.37851 0.38155 0.38701 0.38858 0.39556 0.39954 0.40694 0.40829 0.41450 0.41806 0.42409 0.42724 0.43506 0.43798 0.44712 0.45037 0.46407 0.46717 0.47145 0.47809 0.48025 0.48759 0.48979 0.49360 0.50063 0.50938 0.51244 0.52165 0.53695 0.54867 0.55230 0.56561 0.56746 0.57796 0.58703 0.60383 0.60581 0.62668 0.62927 0.63960 0.65711 0.68200 0.68955 0.69712 0.71771 0.75865 0.76413 0.77389 0.77524 0.78649 0.79950 0.81561 0.82103 0.82880 0.83297 0.83850 0.84645 0.86336 0.87045 0.87964 0.88639 0.89558 0.89882 0.90475 0.90836 0.92155 0.93793 0.94757 0.95882 0.96353 0.97771 0.98332 0.98875 0.99528 1.00279 1.01010 1.01029 1.01982 1.02542 1.04825 1.05181 1.06004 1.06535 1.07781 1.07886 1.08415 1.09228 1.10251 1.10428 1.10615 1.12069 1.12895 1.13197 1.14719 1.15209 1.16771 1.17272 1.18251 1.19434 1.20719 1.21886 1.23394 1.24672 1.26076 1.27414 1.28959 1.30356 1.30597 1.31230 1.33195 1.33671 1.35215 1.38607 1.39358 1.41273 1.42216 1.52456 1.59090 1.68177 1.74424 1.79231 22.28935 22.46298 22.48956 22.50129 22.51653 22.54403 22.55781 22.57746 22.60695 22.60959 22.61955 22.62142 22.62849 22.64299 22.65352 22.66413 22.66800 22.67847 22.71506 22.75824 22.79063 22.82088 31.45734 31.51799 31.53489 41.51375 41.54980 41.56477</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.258610 -0.240288 -0.208274 -0.105199 -0.300542 -0.584197 0.154325 0.153894 -0.481464 0.006184 -0.453821 -0.344789 -0.338286 0.184287 0.233141 0.315765 -0.651952 0.034599 -0.309726 -0.391653 0.351296 -0.800396 -0.641043 -0.782713 -0.388135 -0.485362 -0.812232 0.116883 0.231891 0.201541 0.194808 0.220287 0.184606 0.214788 0.208524 0.204528 0.248717 0.255846 0.234615 0.179499 0.189817 0.189822 0.238781 0.238956 0.285187 0.226081 0.190741 0.222772 0.248262 0.242907 0.248695 0.188895 0.228188 0.252151 0.241037 0.241443 0.240405 0.276147 0.258373</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.258610 -0.240288 -0.208274 -0.105199 -0.051826 -0.049678 0.154325 0.153894 -0.048032 0.006184 -0.038726 0.054604 0.074765 0.184287 0.233141 0.315765 -0.396106 0.034599 0.104389 -0.012014 0.351296 -0.037471 -0.001449 -0.042849 0.028947 -0.233212 -0.089348 0.116883</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">3.40402398e+00 -4.71439531e-01 -2.67719963e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.80937065e+02 4.37686354e+01 3.18974781e+02 -1.70350973e+01 -8.17392796e+00 1.78336634e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.4674 -2.8834 -0.0010 -0.0005 0.0004 2.5985 6.1529 9.7733 17.2961</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">3.0398 9.3029 17.2352 28.5629 40.9962 55.4073 61.8096 64.4409 73.5030 79.8210 94.6619 114.6588 126.9865 143.6622 146.6214 148.1643 166.9647 170.9596 178.0683 197.6066 207.7049 209.2895 219.7532 220.5655 222.4020 240.1701 274.4380 286.8617 292.9463 305.0903 331.2683 356.2354 356.8976 372.7250 378.2487 387.8261 407.4751 426.5369 439.4461 465.3271 489.2965 518.1947 535.8428 546.3336 568.6065 569.3933 575.7237 611.3766 620.7675 653.2986 661.5458 697.4031 703.5920 724.3254 730.2532 759.4490 766.1674 770.9522 793.6864 800.0938 822.1166 864.1596 866.1790 883.0758 884.9134 891.5633 934.2453 937.0715 958.7056 960.3995 978.1557 985.7409 1012.5824 1020.0778 1033.8249 1043.0600 1046.7925 1049.2453 1069.3397 1071.0805 1078.8088 1090.6231 1099.0293 1104.8213 1117.8805 1118.5334 1126.6856 1135.5652 1144.9915 1157.7871 1174.3248 1180.9366 1214.1188 1218.9522 1226.7139 1234.1944 1258.3883 1259.0087 1266.0037 1275.9522 1282.1701 1300.3304 1306.7692 1323.8556 1343.2360 1351.1470 1353.9885 1369.4914 1375.5089 1385.4805 1392.2782 1394.7356 1401.0801 1403.9586 1412.0163 1428.5579 1434.0802 1442.1803 1455.9264 1456.7809 1458.3121 1463.9758 1464.7356 1465.4295 1466.4061 1470.9321 1472.9348 1474.8477 1477.1883 1479.8514 1482.1002 1483.7288 1488.3737 1497.4241 1588.3194 1606.1214 1630.1913 1634.5882 1637.6469 1680.1503 2830.7361 2847.5585 2851.6121 2862.9181 2888.1300 2900.9538 2972.4995 2975.3394 2975.4798 2976.2315 2981.0505 2994.1971 2996.5519 3018.1226 3022.6789 3030.0221 3039.2256 3042.7934 3048.0912 3054.5533 3057.9112 3073.7581 3083.2977 3100.1012 3101.6721 3114.7897 3156.8604 3170.4071 3416.2190 3452.3804 3579.9399</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">3.7577 4.9370 4.3144 4.5873 3.3186 2.8438 1.5610 2.2736 2.8682 3.0147 2.9264 2.2251 3.2585 3.3807 2.7602 3.5226 1.3907 1.4040 1.3681 4.1110 3.5475 1.6053 2.3738 2.0032 2.9033 1.2539 3.5168 3.5263 2.1360 3.2952 4.8947 3.8271 3.2549 2.5330 4.7190 2.3956 4.3324 3.3148 2.6499 5.9853 3.5595 2.4986 4.1209 3.9517 4.2979 4.5629 5.1135 4.6243 1.2900 4.3632 4.6846 5.0060 1.3954 5.6730 2.1421 5.2728 4.0943 7.0859 1.4330 6.2783 1.8233 1.4544 2.6662 1.7234 1.7905 2.4520 2.3131 1.5392 3.1333 2.0837 1.9994 1.6115 1.6265 2.3567 1.9063 1.4893 1.5753 1.4739 2.0064 2.2255 2.0345 2.7262 3.0555 1.7442 2.1554 3.9076 4.3621 1.7503 2.7021 1.4260 3.1484 1.5157 3.8107 1.8444 1.9001 1.3026 1.5926 2.4621 1.3759 1.2937 1.2297 1.2347 1.3393 1.6077 1.3419 1.4650 1.6368 1.3732 1.8861 1.3363 1.8439 1.2797 1.4696 1.8837 3.0938 1.1694 2.8027 1.2076 1.1324 1.0877 1.0859 1.0483 1.1245 2.9734 1.0966 1.0943 1.0782 1.0664 1.3382 1.0832 1.0857 1.0952 1.0686 1.0817 8.4638 7.7342 8.3327 7.5620 1.0947 10.2462 1.0708 1.0608 1.0720 1.0676 1.0710 1.0682 1.0850 1.0412 1.0602 1.0638 1.0380 1.0864 1.0371 1.0877 1.0935 1.0720 1.0906 1.0984 1.0917 1.0973 1.0969 1.0970 1.0997 1.0993 1.0985 1.1003 1.0914 1.0919 1.0742 1.0450 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0000 0.0003 0.0008 0.0022 0.0033 0.0051 0.0035 0.0056 0.0091 0.0113 0.0155 0.0172 0.0310 0.0411 0.0350 0.0456 0.0228 0.0242 0.0256 0.0946 0.0902 0.0414 0.0675 0.0574 0.0846 0.0426 0.1561 0.1710 0.1080 0.1807 0.3165 0.2861 0.2443 0.2073 0.3978 0.2123 0.4238 0.3553 0.3015 0.7636 0.5021 0.3953 0.6971 0.6949 0.8187 0.8716 0.9986 1.0184 0.2929 1.0972 1.2079 1.4345 0.4070 1.7536 0.6730 1.7918 1.4160 2.4814 0.5319 2.3680 0.7261 0.6399 1.1786 0.7918 0.8261 1.1484 1.1895 0.7963 1.6967 1.1324 1.1271 0.9226 0.9826 1.4449 1.2004 0.9547 1.0170 0.9560 1.3517 1.5042 1.3951 1.9105 2.1744 1.2544 1.5870 2.8804 3.2625 1.3298 2.0871 1.1262 2.5581 1.2454 3.3096 1.6146 1.6847 1.1690 1.4859 2.2994 1.2993 1.2410 1.1911 1.2300 1.3475 1.6601 1.4265 1.5758 1.7680 1.5174 2.1025 1.5113 2.1059 1.4667 1.6997 2.1876 3.6343 1.4061 3.3960 1.4799 1.4143 1.3600 1.3606 1.3237 1.4215 3.7622 1.3894 1.3950 1.3782 1.3667 1.7204 1.3977 1.4051 1.4205 1.3948 1.4290 12.5803 11.7550 13.0471 11.9042 1.7297 17.0415 5.0555 5.0678 5.1359 5.1558 5.2633 5.2964 5.6484 5.4307 5.5304 5.5518 5.4348 5.7388 5.4865 5.8375 5.8866 5.7990 5.9352 5.9917 5.9761 6.0319 6.0434 6.1068 6.1596 6.2249 6.2267 6.2896 6.4083 6.4665 7.3863 7.3384 8.2855</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.1591 0.6030 0.2764 1.5880 0.1151 0.7894 0.0153 0.0526 0.1378 2.2082 2.7290 4.4272 2.1424 1.2229 8.9653 3.3819 0.3224 0.1290 0.6166 1.9343 1.1222 1.7731 4.9648 6.8840 1.8658 31.8129 0.3571 0.1377 2.6461 1.9844 1.0828 3.6269 5.6800 2.6748 1.8796 3.4629 4.2483 8.1139 0.9479 5.2401 1.9663 11.1995 9.9841 8.9571 1.7000 3.2827 7.2954 2.2595 180.5508 21.6101 1.7073 4.3219 77.0426 6.7513 15.6469 0.7001 5.4016 14.6423 3.2410 9.3578 1.6600 2.0846 1.3731 49.4471 41.5774 39.2558 6.0756 13.6700 25.8247 18.1501 0.3935 6.8881 25.5726 11.1159 32.5661 0.9756 9.4758 7.1715 44.3812 128.0286 11.9819 13.9660 15.3725 11.4046 19.1845 97.2155 33.2771 14.7534 7.7388 10.6623 11.9125 28.9568 6.9409 9.2944 7.6488 9.1425 7.6524 26.6952 7.4503 6.4409 3.6279 2.5846 9.5119 13.7622 15.4477 6.7062 20.0718 8.5538 50.3491 3.6503 8.1102 17.4668 53.8313 45.0248 9.5303 5.4175 12.6552 44.1146 5.1705 14.5544 3.0691 14.3484 0.7691 42.0867 15.9076 21.4247 12.4266 11.1963 36.4536 7.3355 13.2059 13.9195 9.6277 5.7774 73.8902 20.5598 5.6085 53.0019 44.8553 661.1568 78.1945 64.6776 77.4627 257.8025 109.5766 79.5539 26.1691 12.9994 84.2281 23.1460 13.5133 31.2995 14.5416 16.4859 11.3615 35.0414 42.7195 44.4853 72.3488 12.9538 13.1024 10.6215 38.4992 0.9535 23.9120 7.4547 5.8494 2.8745 0.6452 1.8428 0.3856</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="59">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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-7.529853"
                        y3="0.211569"
                        z3="0.346599"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.119389"
                        y3="-0.395021"
                        z3="-1.239302"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.047019"
                        y3="-2.684361"
                        z3="-0.573663"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.429644"
                        y3="-2.1526"
                        z3="0.406848"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.424285"
                        y3="4.471903"
                        z3="-1.186989"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.440768"
                        y3="4.699064"
                        z3="0.579768"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.910033"
                        y3="3.786427"
                        z3="-0.197698"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.695588"
                        y3="-0.700525"
                        z3="-2.653586"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.398821"
                        y3="-0.395638"
                        z3="-3.148055"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.950958"
                        y3="-1.902522"
                        z3="-2.274235"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.831277"
                        y3="1.735018"
                        z3="-1.298692"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.891878"
                        y3="3.067445"
                        z3="-0.546462"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.016587"
                        y3="2.063069"
                        z3="0.428789"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.411624"
                        y3="-3.09643"
                        z3="1.71665"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.490498"
                        y3="-1.65888"
                        z3="1.167882"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.345229"
                        y3="-4.031671"
                        z3="0.790909"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.906187"
                        y3="-3.727438"
                        z3="0.173486"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.079675"
                        y3="-3.381164"
                        z3="1.91092"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.083915"
                        y3="-4.650551"
                        z3="1.151639"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.36981"
                        y3="-0.950493"
                        z3="3.250461"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.937591"
                        y3="-1.481754"
                        z3="2.879917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a59" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25369999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H31N3O3/c1-14-11-20(26)28-21-15(2)22-18(12-17(14)21)19(16(3)27-22)13-24-8-6-10-25(4)9-5-7-23/h11-12,24H,5-10,13,23H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,22,23,20,11,25,13,19,12,26,17,9,21,15,14,16,8,7,28,18,10,6,5,4,3,1,2/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:59OOO1NNNC3C3CC3CCCC3C3C3C3C3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s1s8;;s4s11;s5s11;s1s7;s10;;s8s16;s2s15s16;s4;s19;s16;s14;s4;s15;s6s20;s21;s21;s2s3s26;s9;s9;s11;s11;s12;s12;s13;s13;s5;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s27;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
