<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222059</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.53672"
                        y3="1.03181"
                        z3="0.93317"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.30393"
                        y3="0.55459"
                        z3="-1.26084"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.22395"
                        y3="0.76628"
                        z3="0.39051"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.84578"
                        y3="0.28562"
                        z3="0.76393"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.31078"
                        y3="1.13612"
                        z3="-1.06658"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.29978"
                        y3="-0.26465"
                        z3="0.57633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.89615"
                        y3="-0.06487"
                        z3="-1.84039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.5398"
                        y3="-0.97127"
                        z3="-0.77689"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.91395"
                        y3="1.53114"
                        z3="0.71448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.64238"
                        y3="0.82131"
                        z3="-0.48132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53073"
                        y3="0.09652"
                        z3="0.33175"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.44115"
                        y3="2.35059"
                        z3="-0.42082"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.82052"
                        y3="-0.35537"
                        z3="2.15367"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67029"
                        y3="3.07887"
                        z3="-0.9773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.16305"
                        y3="0.55895"
                        z3="-0.14348"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.00497"
                        y3="0.4190"
                        z3="0.0221"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.10352"
                        y3="2.54656"
                        z3="1.82178"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.92737"
                        y3="2.7369"
                        z3="-0.16342"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.61908"
                        y3="-1.40705"
                        z3="0.19623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.02664"
                        y3="1.27187"
                        z3="0.14198"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.01942"
                        y3="-2.17888"
                        z3="1.29697"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.31689"
                        y3="-2.03596"
                        z3="-1.02141"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.12089"
                        y3="-3.56787"
                        z3="1.17629"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.41965"
                        y3="-3.42389"
                        z3="-1.13565"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.82319"
                        y3="-4.19252"
                        z3="-0.03857"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.45123"
                        y3="-0.46019"
                        z3="0.02115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.33379"
                        y3="1.45423"
                        z3="-1.47916"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.99004"
                        y3="2.01256"
                        z3="-1.1268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.20791"
                        y3="0.29139"
                        z3="0.89472"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.06787"
                        y3="-0.9853"
                        z3="1.38015"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.63065"
                        y3="0.26585"
                        z3="-2.5914"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.10565"
                        y3="-0.60124"
                        z3="-2.39215"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.0840"
                        y3="-1.97497"
                        z3="-0.78595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.61554"
                        y3="-1.11503"
                        z3="-0.96408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.93911"
                        y3="2.00269"
                        z3="-0.29581"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.56585"
                        y3="0.49394"
                        z3="-1.55249"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.64382"
                        y3="0.3869"
                        z3="1.4126"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.25911"
                        y3="2.67064"
                        z3="0.62317"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.54098"
                        y3="2.63873"
                        z3="-0.9965"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.27335"
                        y3="-1.35265"
                        z3="2.15024"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.35671"
                        y3="0.25388"
                        z3="2.8917"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.78344"
                        y3="-0.46181"
                        z3="2.50082"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.49874"
                        y3="4.17093"
                        z3="-0.97151"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.8244"
                        y3="2.79694"
                        z3="-2.03731"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.11824"
                        y3="-0.63973"
                        z3="0.25665"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.17418"
                        y3="2.77242"
                        z3="1.94627"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.72943"
                        y3="2.16991"
                        z3="2.7831"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.57455"
                        y3="3.48209"
                        z3="1.61154"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.92355"
                        y3="3.30042"
                        z3="0.79375"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.83068"
                        y3="3.07435"
                        z3="-0.70955"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.00543"
                        y3="0.94054"
                        z3="0.48766"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.25275"
                        y3="-1.70058"
                        z3="2.24668"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.98875"
                        y3="-1.43698"
                        z3="-1.87503"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.4325"
                        y3="-4.16378"
                        z3="2.03254"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.18372"
                        y3="-3.90769"
                        z3="-2.08238"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.90364"
                        y3="-5.27366"
                        z3="-0.13036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
               </bondArray>
               <formula concise="C22H31NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</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/C22H31NO2/c1-17(23-15-9-10-16-23)18(2)25-22(24)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-7,11-13,17-18,20-21H,4,8-10,14-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,25,18,23,24,20,14,7,8,21,22,16,12,5,6,4,9,19,10,11,15,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,11.3,12.3,13.3,19.3,22.3,24.1/rA:56OO1NCCCCCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s1s4;;s10;s10;s4;s12;s1s2s11;s10;s9;s14;s11;s16s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30755.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=000222059.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222059</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 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="56">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="56">0 0 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="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">9 15 15 4 5 6 9 13 26 7 27 28 8 29 30 8 31 32 33 34 17 35 11 12 16 36 15 19 37 14 38 39 40 41 42 18 43 44 20 45 46 47 48 20 49 50 21 22 51 23 52 24 53 25 54 25 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4812 1.3684 1.211 1.5066 1.5058 1.5016 1.5563 1.5306 1.1241 1.544 1.1072 1.1105 1.5454 1.1114 1.1042 1.5385 1.1013 1.1032 1.1024 1.1013 1.5143 1.1152 1.5563 1.5436 1.5073 1.1227 1.5199 1.5122 1.1249 1.5332 1.107 1.1067 1.0953 1.097 1.0988 1.5361 1.1055 1.1076 1.3363 1.0903 1.1013 1.0982 1.0951 1.4998 1.1107 1.1082 1.4027 1.4034 1.0896 1.3979 1.0886 1.3964 1.0932 1.3981 1.0887 1.399 1.089 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">9 4 4 5 3 3 3 9 9 13 3 3 3 7 7 27 3 3 3 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 1 1 1 4 4 17 11 11 11 12 12 16 10 10 10 15 15 19 10 10 10 14 14 38 4 4 4 40 40 41 12 12 12 18 18 43 1 1 2 10 10 20 9 9 9 46 46 47 14 14 14 20 20 49 11 11 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">15 5 6 6 9 13 26 13 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 4 17 35 17 35 35 12 16 36 16 36 36 15 19 37 19 37 37 14 38 39 38 39 39 40 41 42 41 42 42 18 43 44 43 44 44 2 11 11 20 45 45 46 47 48 47 48 48 20 49 50 49 50 50 21 22 22 18 51 51 23 52 52 24 53 53 25 54 54 25 55 55 24 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">118.4127 111.7742 113.9335 104.3031 106.529 111.9465 111.6517 110.7389 107.4474 108.4403 108.4085 112.3494 106.3556 111.794 110.7836 107.0237 108.4726 106.104 112.811 110.6532 111.8176 106.8331 105.691 111.1641 110.9278 111.6721 111.0437 106.4294 105.7207 111.0574 111.1143 110.9625 111.5958 106.4763 106.3936 103.5616 107.2943 116.0058 110.712 112.0909 110.3516 110.299 108.299 111.6648 108.5048 107.605 109.7361 111.9922 108.0564 109.0897 108.2013 109.6877 110.6001 110.1705 110.0958 109.6809 109.8525 106.3518 111.8162 111.7282 110.0588 107.8013 107.6383 107.6124 110.9775 110.055 109.7532 110.1293 109.666 106.1441 122.0061 108.6196 129.3726 123.4209 115.1469 121.4025 109.9917 111.5602 111.8388 107.6121 108.4272 107.2487 112.3034 109.9273 109.7648 108.6829 110.1105 105.8425 119.5664 120.7131 119.7179 123.6818 121.4116 114.9027 119.9801 120.2638 119.7561 120.0363 119.7741 120.1849 120.2313 119.7833 119.9854 120.2086 119.7827 120.0087 119.8252 120.1009 120.0738</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="165">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">15 15 15 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 13 13 13 26 26 26 3 3 3 9 9 9 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 4 4 4 35 35 35 12 12 12 16 16 16 36 36 36 11 11 11 16 16 16 36 36 36 11 11 12 12 36 36 10 10 19 19 37 37 10 10 15 15 37 37 10 10 10 38 38 38 39 39 39 12 12 12 43 43 43 44 44 44 10 10 45 45 14 14 49 49 50 50 11 11 22 22 11 11 21 21 19 19 52 52 19 19 53 53 21 21 54 54 22 22 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="165">9 9 9 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="165">4 17 35 2 11 9 13 26 9 13 26 7 27 28 7 27 28 8 29 30 8 29 30 1 17 35 1 17 35 1 17 35 40 41 42 40 41 42 40 41 42 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 46 47 48 46 47 48 46 47 48 15 19 37 15 19 37 15 19 37 14 38 39 14 38 39 14 38 39 20 45 20 45 20 45 1 2 1 2 1 2 21 22 21 22 21 22 18 43 44 18 43 44 18 43 44 20 49 50 20 49 50 20 49 50 18 51 18 51 16 51 16 51 16 51 23 52 23 52 24 53 24 53 25 54 25 54 25 55 25 55 24 56 24 56 23 56 23 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="165">84.5828 -152.6575 -33.9535 0.9629 -179.4825 70.4228 -168.3917 -46.5973 -171.65 -50.4645 71.3299 96.8914 -27.1581 -143.9373 -26.6582 -150.7078 92.513 -95.6064 145.4789 28.8369 26.5334 -92.3813 150.9768 -173.8488 71.601 -57.5836 64.1978 -50.3524 -179.5369 -54.0671 -168.6173 62.1982 74.6897 -46.2419 -165.7314 -166.589 72.4794 -47.0101 -48.9298 -169.8614 70.649 16.7113 138.0496 -103.7363 141.092 -97.5697 20.6444 -99.6327 21.7056 139.9197 -16.4479 103.9915 -137.6843 99.5575 -140.003 -21.6788 -141.4793 -21.0398 97.2844 -0.1875 -120.6888 120.7366 -121.1965 118.3022 -0.2724 120.1843 -0.317 -118.8916 -163.5706 -44.2338 75.8872 -47.421 71.9159 -167.9632 81.0926 -159.5706 -39.4496 53.5834 174.8901 -64.1916 177.4344 -61.2589 59.6594 -65.0507 56.256 177.1744 168.8486 47.4244 -69.5615 45.7904 -75.6338 167.3803 -72.6431 165.9328 48.9469 -140.6586 41.3006 -17.5704 164.3888 101.3987 -76.6421 -124.6832 54.8282 112.281 -68.2076 -6.9984 172.5129 110.1312 -69.2803 -128.1902 52.3982 -9.8383 170.7502 -60.3466 177.4905 61.0287 61.3664 -60.7964 -177.2582 177.92 55.7572 -60.7046 44.0699 -77.061 166.9099 166.1895 45.0586 -70.9705 -77.3567 161.5124 45.4834 2.2179 -178.5359 -179.86 -0.6138 -15.5733 165.1359 106.2693 -73.0215 -138.2183 42.4909 -179.166 0.7878 0.2515 -179.7948 179.182 -1.6062 -0.2286 178.9832 -0.0682 179.9633 179.9778 0.0093 0.0221 179.9732 -179.1864 0.7647 -0.1388 179.9511 179.8297 -0.0804 0.1619 -179.928 -179.7891 0.1211</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="165">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19280 LenP2D= 58539.</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= 312 RedAO= T EigKep= 8.51D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 18 out of a maximum of 336</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="332">2.85660 2.62822 2.37578 2.83606 2.83533 2.81646 2.95139 2.90769 2.10872 2.97656 2.08431 2.09050 2.94884 2.09437 2.07878 2.95246 2.08734 2.08583 2.09004 2.08712 2.88258 2.08782 2.96494 2.93034 2.87614 2.10073 2.89297 2.90179 2.08794 2.92045 2.09778 2.08983 2.08614 2.08706 2.08724 2.92323 2.09128 2.09421 2.56956 2.07555 2.08582 2.08463 2.08542 2.86974 2.10029 2.09494 2.67757 2.68228 2.07790 2.67135 2.07258 2.66835 2.07148 2.67143 2.07108 2.67386 2.07116 2.07084 2.03689 1.96139 2.05255 1.79659 1.85251 1.99054 1.93189 1.95024 1.85735 1.87746 1.86827 1.93200 1.89904 1.95706 1.91870 1.88824 1.85192 1.87827 1.95225 1.91183 1.99080 1.87597 1.82728 1.93004 1.94419 1.94550 1.94327 1.87474 1.80443 1.92110 1.96059 1.93083 1.96762 1.87944 1.89219 1.85752 1.86483 2.01650 1.89106 1.93540 1.94223 1.93734 1.85474 1.93398 1.88808 1.90480 1.91884 1.97647 1.89946 1.89458 1.87732 1.89453 1.93893 1.90478 1.91812 1.90301 1.92349 1.87420 1.94466 1.95147 1.90390 1.89350 1.87692 1.89119 1.93628 1.92549 1.90245 1.92416 1.90732 1.86663 2.15764 1.93753 2.18791 2.15863 2.04101 2.08353 1.89253 1.94705 1.93214 1.90275 1.90001 1.88872 1.94801 1.92154 1.92470 1.90856 1.91405 1.84411 2.09819 2.11043 2.07451 2.15913 2.07876 2.04527 2.10732 2.08325 2.09261 2.10255 2.08503 2.09550 2.09564 2.09164 2.09591 2.10014 2.09001 2.09303 2.08618 2.09813 2.09887 1.42505 -2.67856 -0.60972 0.05440 -3.07272 1.44429 -2.68405 -0.56418 -2.75773 -0.60288 1.51699 1.63855 -0.49916 -2.57192 -0.58668 -2.72439 1.48603 -1.45434 2.78347 0.72676 0.71197 -1.33340 2.89307 -2.87356 1.32742 -0.85577 1.22972 -0.85249 -3.03568 -0.81493 -2.89714 1.20286 1.24967 -0.87259 -2.96401 -2.93253 1.22839 -0.86303 -0.90005 -3.02231 1.16946 0.24238 2.33985 -1.85990 2.36438 -1.82133 0.26210 -1.81755 0.27992 2.36335 -0.55554 1.50739 -2.68171 1.46725 -2.75301 -0.65892 -2.71268 -0.64974 1.44434 0.18194 -1.87420 2.30339 -1.90519 2.32185 0.21626 2.28484 0.22869 -1.87690 -3.04301 -0.94741 1.15697 -0.94183 1.15377 -3.02504 1.21829 -2.96930 -0.86492 1.01427 3.13681 -1.03776 -3.10625 -0.98372 1.12490 -1.03728 1.08526 -3.08931 2.96748 0.86865 -1.18232 0.80292 -1.29591 2.93631 -1.28447 2.89989 0.84892 -2.43361 0.71393 -0.26625 2.88129 1.81108 -1.32456 -2.39510 0.76127 1.71738 -1.40944 -0.32935 2.82702 2.01938 -1.11091 -2.12771 1.02519 -0.09202 3.06088 -1.08440 3.06129 1.01661 1.01548 -1.12201 3.11649 3.06852 0.93103 -1.11365 0.76627 -1.35665 2.89838 2.90454 0.78162 -1.24654 -1.33185 2.82842 0.80026 -0.02423 3.12456 3.11127 -0.02312 -0.23017 2.90435 1.90024 -1.24842 -2.36839 0.76613 -3.12374 0.01552 0.00678 -3.13715 3.12364 -0.03290 -0.00679 3.11984 -0.00204 3.13935 -3.14128 0.00011 0.00208 -3.14117 -3.12446 0.01547 -0.00277 3.14117 3.13902 -0.00022 0.00275 -3.14119 -3.13718 0.00206</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">0.000102 0.000011 0.007192 0.001620</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">-1.279452e-07</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">9 15 15 4 5 6 9 13 26 7 27 28 8 29 30 8 31 32 33 34 17 35 11 12 16 36 15 19 37 14 38 39 40 41 42 18 43 44 20 45 46 47 48 20 49 50 21 22 51 23 52 24 53 25 54 25 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.5116 1.3908 1.2572 1.5007 1.5004 1.4904 1.5618 1.5387 1.1159 1.5752 1.103 1.1063 1.5604 1.1083 1.1 1.5624 1.1046 1.1038 1.106 1.1044 1.5254 1.1048 1.5689 1.5507 1.522 1.1117 1.5309 1.5356 1.1049 1.5455 1.1101 1.1059 1.1039 1.1044 1.1045 1.5469 1.1067 1.1082 1.3598 1.0983 1.1038 1.1031 1.1036 1.5186 1.1114 1.1086 1.4169 1.4194 1.0996 1.4136 1.0968 1.412 1.0962 1.4137 1.096 1.415 1.096 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">9 4 4 5 3 3 3 9 9 13 3 3 3 7 7 27 3 3 3 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 1 1 1 4 4 17 11 11 11 12 12 16 10 10 10 15 15 19 10 10 10 14 14 38 4 4 4 40 40 41 12 12 12 18 18 43 1 1 2 10 10 20 9 9 9 46 46 47 14 14 14 20 20 49 11 11 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">15 5 6 6 9 13 26 13 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 4 17 35 17 35 35 12 16 36 16 36 36 15 19 37 19 37 37 14 38 39 38 39 39 40 41 42 41 42 42 18 43 44 43 44 44 2 11 11 20 45 45 46 47 48 47 48 48 20 49 50 49 50 50 21 22 22 18 51 51 23 52 52 24 53 53 25 54 54 25 55 55 24 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">116.7056 112.3847 117.6147 102.9428 106.1315 114.0533 110.6999 111.7454 106.4167 107.5624 107.0484 110.6967 108.8057 112.131 109.9309 108.1867 106.102 107.6182 111.862 109.5362 114.0687 107.4818 104.6956 110.5756 111.3984 111.4697 111.3421 107.4153 103.3792 110.0648 112.3381 110.6257 112.7439 107.6862 108.4137 106.4274 106.8496 115.5402 108.346 110.8899 111.2817 111.0015 106.2734 110.8072 108.1742 109.138 109.9507 113.2462 108.8309 108.5364 107.5646 108.5496 111.0901 109.1354 109.9021 109.0332 110.2108 107.3831 111.4171 111.8199 109.0816 108.4879 107.5421 108.3548 110.941 110.3249 109.0012 110.2473 109.2811 106.947 123.6251 111.0068 125.3622 123.6801 116.9399 119.3792 108.4406 111.5545 110.7028 109.023 108.8582 108.2138 111.614 110.0967 110.2756 109.3537 109.6673 105.6575 120.2221 120.9137 118.8612 123.709 119.1059 117.1839 120.7395 119.3616 119.8987 120.4678 119.4649 120.0618 120.072 119.8422 120.0857 120.3283 119.7497 119.922 119.5298 120.2135 120.2566</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="164">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">15 15 15 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 13 13 13 26 26 26 3 3 3 9 9 9 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 4 4 4 35 35 35 12 12 12 16 16 16 36 36 36 11 11 11 16 16 16 36 36 36 11 11 12 12 36 36 10 10 19 19 37 37 10 10 15 15 37 37 10 10 10 38 38 38 39 39 39 12 12 12 43 43 43 44 44 44 10 10 45 45 14 14 49 49 50 50 11 11 22 22 11 11 21 21 19 19 52 52 19 19 53 53 21 21 54 54 22 22 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="164">9 9 9 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
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                               delimiter="|"
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                     </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>
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                                 id="a1"
                                 x3="-0.536722"
                                 y3="1.031811"
                                 z3="0.933174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.30393"
                                 y3="0.554594"
                                 z3="-1.260844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.223946"
                                 y3="0.766284"
                                 z3="0.390512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.845781"
                                 y3="0.285618"
                                 z3="0.76393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.310783"
                                 y3="1.136117"
                                 z3="-1.066575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.29978"
                                 y3="-0.264649"
                                 z3="0.57633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.896153"
                                 y3="-0.064872"
                                 z3="-1.840386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.539799"
                                 y3="-0.971273"
                                 z3="-0.77689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.91395"
                                 y3="1.531142"
                                 z3="0.714484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.642378"
                                 y3="0.821306"
                                 z3="-0.48132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.530729"
                                 y3="0.09652"
                                 z3="0.331752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.44115"
                                 y3="2.350587"
                                 z3="-0.420822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.820521"
                                 y3="-0.35537"
                                 z3="2.153673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.670294"
                                 y3="3.078867"
                                 z3="-0.9773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.163047"
                                 y3="0.558954"
                                 z3="-0.143481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.00497"
                                 y3="0.418999"
                                 z3="0.022102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.103518"
                                 y3="2.54656"
                                 z3="1.821778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.927366"
                                 y3="2.736904"
                                 z3="-0.163416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.619081"
                                 y3="-1.40705"
                                 z3="0.196229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.02664"
                                 y3="1.271871"
                                 z3="0.141978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.019419"
                                 y3="-2.178883"
                                 z3="1.296973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.316885"
                                 y3="-2.035958"
                                 z3="-1.021409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.120888"
                                 y3="-3.567871"
                                 z3="1.176291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.419654"
                                 y3="-3.423894"
                                 z3="-1.135648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.823186"
                                 y3="-4.192522"
                                 z3="-0.038569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.451233"
                                 y3="-0.460188"
                                 z3="0.021146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.333787"
                                 y3="1.454228"
                                 z3="-1.479158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.990036"
                                 y3="2.012565"
                                 z3="-1.126801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.207913"
                                 y3="0.291391"
                                 z3="0.894721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.06787"
                                 y3="-0.985303"
                                 z3="1.380154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.630655"
                                 y3="0.265848"
                                 z3="-2.5914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.105646"
                                 y3="-0.601244"
                                 z3="-2.392152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.084004"
                                 y3="-1.974969"
                                 z3="-0.785951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.615543"
                                 y3="-1.115028"
                                 z3="-0.964083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.939114"
                                 y3="2.002693"
                                 z3="-0.295814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.565855"
                                 y3="0.49394"
                                 z3="-1.552494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.643823"
                                 y3="0.386895"
                                 z3="1.412604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.259106"
                                 y3="2.670637"
                                 z3="0.623171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.540983"
                                 y3="2.63873"
                                 z3="-0.996498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.273352"
                                 y3="-1.352646"
                                 z3="2.150239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.356709"
                                 y3="0.253875"
                                 z3="2.891701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.783441"
                                 y3="-0.461807"
                                 z3="2.500815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.498741"
                                 y3="4.170932"
                                 z3="-0.971507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.8244"
                                 y3="2.796937"
                                 z3="-2.037306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.118239"
                                 y3="-0.639733"
                                 z3="0.256649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.17418"
                                 y3="2.772422"
                                 z3="1.946266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.729426"
                                 y3="2.169912"
                                 z3="2.783099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.574549"
                                 y3="3.482089"
                                 z3="1.611539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.923545"
                                 y3="3.300421"
                                 z3="0.79375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.830682"
                                 y3="3.074352"
                                 z3="-0.709549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.005432"
                                 y3="0.94054"
                                 z3="0.487657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.252749"
                                 y3="-1.700576"
                                 z3="2.246676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.988747"
                                 y3="-1.436979"
                                 z3="-1.875025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.432495"
                                 y3="-4.163777"
                                 z3="2.032539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.183717"
                                 y3="-3.907687"
                                 z3="-2.082377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.903642"
                                 y3="-5.273662"
                                 z3="-0.130358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31NO2/c1-17(23-15-9-10-16-23)18(2)25-22(24)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-7,11-13,17-18,20-21H,4,8-10,14-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,25,18,23,24,20,14,7,8,21,22,16,12,5,6,4,9,19,10,11,15,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,11.3,12.3,13.3,19.3,22.3,24.1/rA:56OO1NCCCCCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s1s4;;s10;s10;s4;s12;s1s2s11;s10;s9;s14;s11;s16s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3054872 0.1283252 0.1046340</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-9.92405 -9.91503 -9.91109 -9.90714 -9.90673 -9.90521 -9.90098 -9.90007 -9.89970 -9.89952 -9.89521 -9.88961 -9.88819 -9.88668 -9.88571 -9.88554 -9.88478 -9.88408 -9.87495 -9.87453 -1.02296 -0.93989 -0.83640 -0.78938 -0.76296 -0.73406 -0.71830 -0.68375 -0.67657 -0.67133 -0.66615 -0.65509 -0.64254 -0.62768 -0.58473 -0.56294 -0.55008 -0.54504 -0.53693 -0.52320 -0.51192 -0.50020 -0.47407 -0.46638 -0.45975 -0.44835 -0.43890 -0.43601 -0.43118 -0.41506 -0.40913 -0.40023 -0.39726 -0.39340 -0.38434 -0.38229 -0.37322 -0.37012 -0.36561 -0.36085 -0.35109 -0.34801 -0.34517 -0.33893 -0.33727 -0.33375 -0.33074 -0.32792 -0.32067 -0.31676 -0.30632 -0.30504 -0.30185 -0.29746 -0.29387 -0.29328 -0.28704 -0.28267 -0.27750 -0.27162 -0.26628 -0.25787 -0.24758 -0.22942 -0.22524 -0.21731 -0.20486 -0.15963</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.04401 -0.03405 -0.01921 -0.00361 0.06532 0.07515 0.09015 0.09162 0.09700 0.09846 0.09944 0.10285 0.10590 0.10895 0.11200 0.11956 0.12164 0.12296 0.13080 0.13302 0.13555 0.14026 0.14161 0.14304 0.14518 0.15004 0.15393 0.15639 0.16165 0.16561 0.16738 0.16967 0.17086 0.17359 0.17609 0.18559 0.18979 0.19139 0.19411 0.19870 0.20183 0.20465 0.21379 0.22068 0.22175 0.22458 0.22696 0.23791 0.24183 0.24650 0.25393 0.25528 0.26207 0.26731 0.27029 0.27232 0.27324 0.27878 0.28466 0.28595 0.28975 0.29477 0.29612 0.30068 0.30810 0.31330 0.31800 0.31978 0.32530 0.32936 0.33442 0.33638 0.34076 0.34780 0.35049 0.35669 0.36033 0.36607 0.36965 0.37486 0.37725 0.38345 0.38521 0.39247 0.39379 0.39979 0.40380 0.40700 0.40930 0.41620 0.42460 0.42627 0.43247 0.43922 0.44157 0.45738 0.45887 0.46265 0.47198 0.47580 0.47858 0.48251 0.48861 0.49388 0.50172 0.51283 0.52092 0.52939 0.53628 0.54157 0.54898 0.55611 0.56110 0.57319 0.58363 0.59190 0.60089 0.61224 0.62849 0.63141 0.63973 0.65657 0.67588 0.67669 0.68927 0.70120 0.70788 0.72000 0.73616 0.74510 0.78349 0.80547 0.82121 0.83499 0.84495 0.85501 0.86633 0.88104 0.90576 0.90762 0.91115 0.92113 0.92634 0.93935 0.94909 0.95390 0.96399 0.97305 0.98767 0.99344 1.00069 1.00587 1.02255 1.02905 1.03682 1.04996 1.05940 1.06387 1.07409 1.09202 1.09943 1.10468 1.10810 1.11801 1.12233 1.14007 1.14755 1.14892 1.15249 1.16497 1.18775 1.19302 1.19907 1.20088 1.21462 1.23628 1.24243 1.26552 1.27384 1.28809 1.30183 1.33572 1.35317 1.37326 1.38252 1.41168 1.43061 1.48340 1.51430 1.52176 1.56491 1.60792 1.77747 1.83099 22.33068 22.42499 22.46931 22.50952 22.51379 22.56407 22.56880 22.57986 22.60389 22.61781 22.62685 22.65423 22.65649 22.66968 22.67401 22.67941 22.68962 22.70257 22.70970 22.73653 22.76400 22.80381 31.55910 41.55332 41.59888</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.118047"
                                 y3="1.011749"
                                 z3="-1.226832">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.370129"
                                 y3="-0.108796"
                                 z3="0.40127">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.639267"
                                 y3="-0.297907"
                                 z3="-1.929897">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.314342"
                                 y3="-1.120189"
                                 z3="-0.785701">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.983109"
                                 y3="1.531267"
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.567625"
                                 y3="0.280054"
                                 z3="0.398817">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.621748"
                                 y3="2.494905"
                                 z3="-0.385714">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.01063"
                                 y3="-0.574474"
                                 z3="2.080473">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="3.134413"
                                 z3="-1.10437">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.174178"
                                 y3="0.816626"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.02874"
                                 y3="0.397437"
                                 z3="-0.248332">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.335069"
                                 y3="2.365312"
                                 z3="2.260645">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.162501"
                                 y3="2.657826"
                                 z3="-0.476913">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.541586"
                                 y3="-1.251188"
                                 z3="0.286329">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.152152"
                                 y3="1.162626"
                                 z3="-0.211555">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.884542"
                                 y3="-2.054224"
                                 z3="1.402191">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.189141"
                                 y3="-1.886919"
                                 z3="-0.932833">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.884964"
                                 y3="-3.464488"
                                 z3="1.304655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.189114"
                                 y3="-3.295478"
                                 z3="-1.031914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.538467"
                                 y3="-4.090327"
                                 z3="0.085344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.339138"
                                 y3="-0.356422"
                                 z3="0.043193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.092929"
                                 y3="1.271664"
                                 z3="-1.540043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.780855"
                                 y3="1.86211"
                                 z3="-1.474602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.270256"
                                 y3="0.530143"
                                 z3="0.301771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.409386"
                                 y3="-0.582852"
                                 z3="1.393135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.36051"
                                 y3="-0.048994"
                                 z3="-2.728587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.812251"
                                 y3="-0.861463"
                                 z3="-2.395483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.690975"
                                 y3="-1.991969"
                                 z3="-0.512419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.314679"
                                 y3="-1.496898"
                                 z3="-1.063569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.00946"
                                 y3="2.14822"
                                 z3="0.116776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.350342"
                                 y3="0.697043"
                                 z3="-1.573058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.784419"
                                 y3="0.551813"
                                 z3="1.447585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.659074"
                                 y3="2.760085"
                                 z3="0.691604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.677041"
                                 y3="2.900418"
                                 z3="-0.793247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.453053"
                                 y3="-1.562972"
                                 z3="1.866498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.634173"
                                 y3="-0.068401"
                                 z3="2.838656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.008199"
                                 y3="-0.744733"
                                 z3="2.511882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.762574"
                                 y3="4.23821"
                                 z3="-1.064402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.807921"
                                 y3="2.847845"
                                 z3="-2.174635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.10737"
                                 y3="-0.683942"
                                 z3="-0.072894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.406558"
                                 y3="2.625542"
                                 z3="2.210489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.14285"
                                 y3="1.811807"
                                 z3="3.195302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.742604"
                                 y3="3.296089"
                                 z3="2.282897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.351553"
                                 y3="3.199539"
                                 z3="0.474963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.013085"
                                 y3="2.913122"
                                 z3="-1.140481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.116738"
                                 y3="0.68602"
                                 z3="0.015365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.154131"
                                 y3="-1.571653"
                                 z3="2.349463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.902271"
                                 y3="-1.275694"
                                 z3="-1.796393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.154725"
                                 y3="-4.071376"
                                 z3="2.176474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.915399"
                                 y3="-3.774038"
                                 z3="-1.979174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.538423"
                                 y3="-5.18337"
                                 z3="0.007029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31NO2/c1-17(23-15-9-10-16-23)18(2)25-22(24)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-7,11-13,17-18,20-21H,4,8-10,14-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,25,18,23,24,20,14,7,8,21,22,16,12,5,6,4,9,19,10,11,15,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,11.3,12.3,13.3,19.3,22.3,24.1/rA:56OO1NCCCCCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s1s4;;s10;s10;s4;s12;s1s2s11;s10;s9;s14;s11;s16s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3059007 0.1267774 0.1056230</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= 298 298 299 300 300 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19262 LenP2D= 58452.</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= 312 RedAO= T EigKep= 9.31D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 297 297 298 298 298 MxSgAt= 56 MxSgA2= 56.</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">-1060.15247527514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.24936827753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096893002392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.55184188455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.302473607020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.23841295520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.313428929347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.51660073668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.278187781482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67644757799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159846841304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67702584503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000578267042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67742965172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000403806689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67747322699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043575267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67724264852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000230578465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67725091845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008269928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67724642881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004489644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67725208577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005656967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67725226377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67725226855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67725226865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67725226881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.67725226879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1060.67725227</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">1.056068498723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.990446392467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.612623280901e+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=      314438 IEndB=      314438 NGot=   939524096 MDV=   939323955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323955 LenY=   939226170</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.79028624e-02 -1.26293701e-01 2.16646469e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 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">0.004039650 0.004161387 0.017716807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017298298 -0.003413331 -0.066935383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011779972 -0.013228723 -0.001996624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638177 0.004780309 -0.004573922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004104177 0.014238581 0.003414583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008964266 0.010037426 0.008348283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002401779 -0.001512106 -0.010893037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388834 -0.009854939 -0.000234098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001908144 -0.000556961 -0.002699424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003491526 0.003697204 -0.007045840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003601348 0.002761548 0.005336286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955766 0.001500812 -0.003646578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473084 -0.000588901 0.002675668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360470 0.006487100 -0.003168733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021422637 0.001989465 0.051413939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011957719 -0.013534611 -0.003003976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011127392 0.005233820 0.005629342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002751288 0.009699073 -0.001858233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000837563 0.006728802 0.005144027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016406231 0.010146436 0.003690637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755814 0.000358770 0.003803497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001946233 0.003964444 -0.008846959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003295966 -0.006041789 0.008580561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001913708 -0.004027619 -0.008592510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000733638 -0.010536294 -0.000953405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000505622 0.003576606 0.002007477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002943705 -0.001745379 0.002765476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000247488 -0.001707325 -0.002964113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000478185 -0.003443754 -0.001714495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000612135 0.004643388 -0.000846899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001196322 0.001315311 -0.001409911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001215605 -0.000522417 0.000285499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001400850 -0.001289199 0.000089446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329998 -0.000367328 0.000399398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381390 -0.003180041 0.006965709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002917048 0.001471912 0.006164826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002777948 -0.002663448 -0.012505472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194695 -0.000932634 0.002035091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264889 -0.000625582 -0.000390163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000498630 -0.005238317 0.000108294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003483396 0.003633765 0.001907821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003578822 -0.001236362 -0.000215143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169947 0.001348473 0.000056442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097271 -0.001614043 -0.000041760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003934259 -0.004577154 0.001250992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241335 0.000742465 -0.001590957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441374 -0.003156414 0.002026640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003282853 0.004143079 -0.002690363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000595221 0.001146463 0.000107548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000682407 0.000062583 0.000741529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004230886 -0.005810712 0.003390485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000648795 0.003318358 0.004096757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562167 0.000889174 -0.000840348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468184 -0.002971890 0.003829383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000990672 -0.002274592 -0.004028994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000379638 -0.005424892 -0.000295101</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066935383</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008393927</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69317385504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69315475234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019102695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341242953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257677189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341826116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005831629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341650352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001757644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341948641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002982890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341960459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341960827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341960865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341960867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1060.69341961</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.055124366008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.962869522736e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.599423959761e+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=      314438 IEndB=      314438 NGot=   939524096 MDV=   939323955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323955 LenY=   939226170</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.799431 -18.756457 -13.982110 -10.023084 -9.950254 -9.926887 -9.919923 -9.918688 -9.909827 -9.907333 -9.906644 -9.906331 -9.906230 -9.905595 -9.905479 -9.902283 -9.891617 -9.891502 -9.887735 -9.887384 -9.887361 -9.886173 -9.886056 -9.881680 -9.880121 -1.001016 -0.924102 -0.838889 -0.783056 -0.756066 -0.729834 -0.714573 -0.677204 -0.674180 -0.668131 -0.660822 -0.653110 -0.640159 -0.626940 -0.584898 -0.561847 -0.549062 -0.543642 -0.533224 -0.522346 -0.510185 -0.498604 -0.473936 -0.464535 -0.458130 -0.445710 -0.435362 -0.432747 -0.428692 -0.414855 -0.403010 -0.398747 -0.396555 -0.392266 -0.386111 -0.382405 -0.372619 -0.371583 -0.362947 -0.357438 -0.348788 -0.345729 -0.342354 -0.338421 -0.335693 -0.333517 -0.328488 -0.326341 -0.318955 -0.314950 -0.308817 -0.305175 -0.300721 -0.297496 -0.294110 -0.291569 -0.287876 -0.280595 -0.278997 -0.271949 -0.270832 -0.257818 -0.249904 -0.229825 -0.225749 -0.217276 -0.202462 -0.159763 -0.053684 -0.039412 -0.027127 -0.007277 0.060665 0.069311 0.089737 0.091760 0.095460 0.096020 0.098456 0.100468 0.105027 0.111146 0.113017 0.117597 0.119351 0.122984 0.128317 0.130760 0.135209 0.138111 0.138443 0.141427 0.144660 0.148387 0.149572 0.153200 0.162143 0.164321 0.167662 0.169286 0.170549 0.172500 0.177160 0.179803 0.182585 0.186495 0.188014 0.191115 0.198018 0.202083 0.206667 0.212471 0.216278 0.218643 0.221639 0.232154 0.237546 0.238575 0.245803 0.247506 0.253657 0.256950 0.265015 0.266987 0.269282 0.274566 0.277294 0.283607 0.288455 0.291056 0.296651 0.298819 0.301023 0.307682 0.310241 0.312419 0.318895 0.322684 0.324033 0.332136 0.337124 0.337718 0.347596 0.354726 0.358087 0.360228 0.365242 0.370866 0.378154 0.379761 0.384055 0.387704 0.389576 0.398159 0.400411 0.401037 0.407872 0.414125 0.419142 0.422968 0.428878 0.434539 0.441493 0.446628 0.453285 0.457845 0.462534 0.466394 0.469412 0.480783 0.481519 0.486104 0.493763 0.500519 0.514875 0.518613 0.525931 0.534034 0.542020 0.551595 0.556292 0.565007 0.570531 0.586169 0.592313 0.605102 0.608668 0.617313 0.626296 0.636156 0.661918 0.665178 0.672603 0.687572 0.697910 0.721496 0.731304 0.756708 0.791425 0.795723 0.812272 0.823422 0.833508 0.856733 0.866208 0.870695 0.895004 0.904372 0.910981 0.918559 0.921741 0.930370 0.945304 0.950365 0.958653 0.973357 0.982593 0.986223 0.995829 1.009138 1.022665 1.043248 1.046618 1.052101 1.060013 1.064555 1.075171 1.088218 1.095807 1.096757 1.112271 1.119794 1.126074 1.134925 1.142569 1.149781 1.154782 1.161582 1.185020 1.192655 1.199185 1.210195 1.219586 1.221995 1.225516 1.260574 1.269013 1.284002 1.298860 1.319330 1.339158 1.355668 1.374851 1.392445 1.404875 1.478222 1.502988 1.527962 1.556919 1.590669 1.772645 1.821710 22.319977 22.425613 22.474944 22.496585 22.511379 22.556985 22.560930 22.575049 22.608129 22.612841 22.622902 22.647813 22.654636 22.658956 22.668445 22.670921 22.681927 22.692993 22.698370 22.725384 22.746855 22.782094 31.555049 41.543599 41.590099</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.115142 29.116578 22.049375 15.955820 15.958788 15.959188 15.955117 15.954816 15.957923 15.955752 15.955751 15.956132 15.957901 15.954757 15.957993 15.954274 15.958006 15.956587 15.958261 15.955645 15.958366 15.958441 15.957354 15.955930 15.955596 2.475874 2.800097 1.652038 1.462343 1.394161 1.466836 1.471467 1.549219 1.603234 1.537064 1.522082 1.421972 1.469260 1.562025 1.427968 1.587161 1.427073 1.446328 1.399672 1.496500 1.401680 1.578013 1.368009 1.161995 1.073841 1.150941 1.093817 1.167841 1.145539 1.357594 1.138164 1.741306 1.399483 1.350189 1.164283 1.133859 1.214706 1.199152 1.323401 1.339573 1.183385 1.183638 1.218804 1.162449 1.243067 1.134571 1.341633 1.224622 1.229296 1.187248 1.309503 1.411009 1.505412 1.413437 1.254906 1.399260 1.581965 1.308243 1.492341 1.365950 1.159278 1.387638 2.178145 1.867494 1.227705 1.551383 1.273651 1.760894 1.926349 1.365457 1.816101 1.421866 2.271746 1.186876 1.294593 1.214067 1.344953 1.181023 1.202791 1.202380 1.130041 1.178200 1.228075 1.390614 1.212334 1.153864 1.101078 1.183552 1.188929 1.179656 1.192600 1.215616 1.156233 1.346570 1.248082 1.244294 1.250482 1.335919 1.217979 1.396104 1.275298 1.311581 1.308784 1.263631 1.179057 1.410585 1.202724 1.361818 1.412214 1.459638 1.447539 1.626630 1.156190 1.444862 1.302814 1.524740 1.314825 1.353705 1.377515 1.452523 1.502298 1.256823 1.428211 1.304956 1.323315 1.412364 1.399119 1.291430 1.402322 1.524372 1.506945 1.571593 1.208016 1.716918 1.478231 1.517749 1.522399 1.508194 1.762588 1.705354 1.662624 1.501326 1.491251 1.656378 1.681903 1.796362 1.718741 1.607232 1.715228 1.751946 1.887913 2.098966 1.803373 1.930711 1.956252 1.851977 1.615540 2.096249 2.017432 2.130192 2.282503 2.201147 2.001207 2.643990 2.556870 2.176018 1.896935 2.248675 2.206864 2.148447 2.195334 2.107860 2.365696 1.949612 1.901601 2.093550 2.122960 2.261570 2.089107 1.959648 2.000937 2.045698 1.985737 1.875870 2.131095 1.964199 2.048296 2.731717 2.303452 2.411579 2.018280 1.983147 2.016606 2.132982 2.593246 2.209101 2.241367 2.205334 2.268934 2.530255 2.473690 2.480503 2.698989 2.551327 2.703677 2.830864 2.815643 2.983825 2.841842 2.914313 2.906826 2.885451 2.996240 2.863763 2.965017 2.857686 2.983749 2.975761 3.042495 2.864489 3.056060 3.054955 2.781397 2.838026 2.931770 2.853854 2.870755 2.917964 2.693918 2.660246 2.666587 2.655427 2.677709 2.738580 2.796213 2.710393 2.731502 2.714599 2.699040 2.651528 2.672316 2.797419 2.804651 2.789846 2.702774 2.835207 2.954958 2.791932 2.858901 2.908788 2.797074 2.836485 2.882171 2.847728 2.915597 3.016032 2.971061 3.339672 3.696869 3.109932 5.114555 5.374908 57.408100 57.405096 57.413341 57.403892 57.414941 57.405857 57.406937 57.408159 57.409917 57.399086 57.410783 57.396639 57.396027 57.386523 57.381678 57.387161 57.387734 57.380856 57.395112 57.384260 57.392513 57.383057 80.071606 105.846662 105.838245</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.055124366008D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15763.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 06:16:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">1.13236 0.85925 0.94738 0.90474 1.05369 1.20111 1.18255 0.24679 0.41051 0.32908 1.13242 0.85922 0.96900 0.83985 1.23785 1.07339 1.10918 0.37932 0.38291 0.23422 1.15956 0.83069 0.84182 0.78471 0.89450 1.08383 0.98656 0.07572 0.30431 0.18140 1.17441 0.81405 0.73273 0.57225 0.79820 0.87478 0.90268 -0.00879 0.07552 0.06504 1.17435 0.81414 0.73397 0.63289 0.94371 0.90479 0.77753 0.19736 0.15148 0.07890 1.17435 0.81415 0.73353 0.63028 0.85787 0.86054 0.90823 0.15317 0.14355 0.12297 1.17429 0.81425 0.72710 0.60336 0.90554 0.86586 0.89631 0.20653 0.11618 0.15131 1.17430 0.81426 0.72778 0.59720 0.91743 0.90356 0.84568 0.22952 0.18234 0.06915 1.17450 0.81390 0.74947 0.57281 0.68671 0.88721 0.95851 -0.00134 0.03303 0.10231 1.17431 0.81405 0.72477 0.59673 0.85942 0.87280 0.89542 0.04589 0.00632 0.12304 1.17425 0.81384 0.71824 0.69837 0.85195 0.88282 0.92301 0.07058 0.05829 0.20548 1.17426 0.81419 0.72004 0.64933 0.89618 0.85960 0.91636 0.14007 0.08290 0.19382 1.17419 0.81427 0.72375 0.70708 0.93757 0.91792 0.87731 0.26167 0.21236 0.15618 1.17427 0.81423 0.72116 0.63528 0.85768 0.90982 0.89733 0.06482 0.20403 0.17147 1.17455 0.81372 0.80183 0.27690 0.89624 0.74783 0.83192 0.08148 0.14384 0.06039 1.17439 0.81401 0.75200 0.49882 0.89327 0.94167 0.77892 0.01127 0.12282 0.21912 1.17417 0.81428 0.72453 0.70288 0.94407 0.90341 0.89348 0.23987 0.19582 0.17263 1.17425 0.81425 0.72560 0.63374 0.89551 0.88337 0.90278 0.13740 0.10065 0.17108 1.17436 0.81385 0.75376 0.39236 0.78701 0.89682 0.91850 0.20076 -0.15914 -0.27020 1.17441 0.81411 0.74976 0.52521 0.93167 0.89638 0.77521 0.11637 0.00281 0.24224 1.17436 0.81400 0.75259 0.53689 0.78079 0.92905 0.92180 0.24341 0.09578 0.21314 1.17434 0.81397 0.75111 0.54956 0.77713 0.93389 0.92477 0.22499 0.06312 0.17839 1.17438 0.81411 0.75492 0.51550 0.77275 0.92769 0.92226 0.23529 0.03656 0.08149 1.17438 0.81408 0.75450 0.52252 0.76968 0.92801 0.92487 0.22863 0.01468 0.11928 1.17438 0.81414 0.75486 0.52545 0.77433 0.94216 0.90546 0.22275 0.14457 -0.00929 0.51354 0.25313 0.51571 0.25803 0.51632 0.26478 0.51598 0.26619 0.51679 0.26659 0.51659 0.25803 0.51636 0.24960 0.51741 0.25558 0.51665 0.25768 0.51228 0.25425 0.50782 0.25090 0.50409 0.23843 0.51420 0.27575 0.51616 0.25965 0.51631 0.27298 0.51282 0.24978 0.50992 0.24308 0.51591 0.27607 0.51425 0.27451 0.51913 0.23861 0.50565 0.24829 0.51190 0.25332 0.51412 0.26621 0.51039 0.27832 0.51290 0.27564 0.52056 0.27124 0.52013 0.23309 0.51336 0.21515 0.51982 0.25129 0.51953 0.25187 0.51967 0.24893</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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="56">-0.267465 -0.217353 -0.143082 -0.000865 -0.409136 -0.398638 -0.460735 -0.461222 0.022908 -0.112756 -0.396828 -0.446751 -0.782287 -0.450090 0.171292 -0.206294 -0.765150 -0.438630 0.491921 -0.228170 -0.461800 -0.391262 -0.234942 -0.250632 -0.248814 0.233330 0.226265 0.218900 0.217829 0.216620 0.225375 0.234039 0.227012 0.225678 0.233463 0.241289 0.257489 0.210052 0.224189 0.210714 0.237399 0.246999 0.208026 0.211242 0.242263 0.246063 0.234779 0.219671 0.211283 0.211453 0.208196 0.246776 0.271488 0.228894 0.228604 0.231402</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">24  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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">1.13243 0.85922 0.95068 0.91526 1.03729 1.21880 1.15283 0.24671 0.43606 0.32016 1.13251 0.85915 0.97128 0.86540 1.24730 1.05238 1.08188 0.40205 0.39121 0.25499 1.15947 0.83081 0.83476 0.76491 0.89539 1.13261 0.96072 0.04386 0.35331 0.13460 1.17440 0.81405 0.73236 0.57110 0.80932 0.86861 0.89919 0.01257 0.05592 0.06853 1.17437 0.81414 0.73374 0.64592 0.95296 0.89812 0.76902 0.22185 0.16765 0.07056 1.17436 0.81417 0.73371 0.64086 0.84075 0.86145 0.92127 0.11809 0.13932 0.18419 1.17434 0.81426 0.72625 0.61376 0.90103 0.85677 0.88774 0.20335 0.11378 0.14437 1.17434 0.81426 0.72729 0.60644 0.91118 0.89108 0.84492 0.23933 0.15408 0.09051 1.17454 0.81386 0.75034 0.57175 0.66394 0.89753 0.95440 0.00449 0.05868 0.08652 1.17432 0.81406 0.72390 0.60836 0.85790 0.86851 0.89458 0.04584 0.00016 0.11859 1.17427 0.81386 0.71891 0.70097 0.84513 0.86873 0.93217 0.07443 0.05652 0.20587 1.17428 0.81420 0.72006 0.65375 0.89933 0.85622 0.90691 0.15389 0.09543 0.17176 1.17421 0.81428 0.72216 0.72227 0.93102 0.90660 0.88243 0.26325 0.20794 0.16790 1.17429 0.81425 0.72151 0.63970 0.84899 0.90821 0.89773 0.05859 0.20305 0.17497 1.17466 0.81377 0.80219 0.30472 0.88374 0.73036 0.81245 0.06792 0.15884 0.04961 1.17443 0.81406 0.75182 0.51960 0.89466 0.93130 0.76320 -0.01605 0.12922 0.24358 1.17419 0.81430 0.72354 0.71032 0.93611 0.90850 0.88405 0.22754 0.20854 0.16511 1.17428 0.81426 0.72503 0.64382 0.89007 0.87288 0.90653 0.13432 0.09559 0.18215 1.17441 0.81387 0.75335 0.41711 0.78150 0.88478 0.91006 0.20078 -0.15280 -0.25934 1.17446 0.81415 0.74998 0.54035 0.93209 0.88703 0.75803 0.10133 0.00273 0.25777 1.17440 0.81403 0.75240 0.55539 0.77400 0.92200 0.91563 0.24455 0.08799 0.20170 1.17437 0.81400 0.75120 0.55919 0.77124 0.92710 0.91840 0.23124 0.06100 0.17442 1.17442 0.81414 0.75480 0.52675 0.76702 0.92057 0.91621 0.23585 0.03657 0.08342 1.17442 0.81412 0.75456 0.53201 0.76557 0.91973 0.91849 0.23689 0.00860 0.11527 1.17442 0.81417 0.75483 0.53851 0.76699 0.93775 0.89730 0.22748 0.13924 -0.00520 0.51672 0.24262 0.51536 0.24294 0.51770 0.25427 0.51632 0.27499 0.51881 0.24209 0.51545 0.26647 0.51557 0.25568 0.51585 0.26270 0.51412 0.27262 0.51476 0.24287 0.51107 0.24941 0.51172 0.23198 0.51303 0.29046 0.51534 0.25630 0.51207 0.26801 0.51065 0.26270 0.50793 0.24493 0.51505 0.27826 0.51366 0.27697 0.51526 0.25399 0.50435 0.25176 0.51086 0.25793 0.51010 0.26991 0.51023 0.27986 0.51234 0.27538 0.51600 0.28425 0.51628 0.24549 0.51306 0.22615 0.51614 0.25806 0.51607 0.25912 0.51588 0.25621</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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="56">-0.269424 -0.258162 -0.110435 -0.006049 -0.448309 -0.428156 -0.435647 -0.453425 0.023945 -0.106228 -0.390873 -0.445826 -0.792071 -0.441290 0.201747 -0.205802 -0.752195 -0.438927 0.476282 -0.217935 -0.442081 -0.382156 -0.229746 -0.239649 -0.245471 0.240666 0.241706 0.228028 0.208688 0.239100 0.218080 0.228749 0.221448 0.213259 0.242369 0.239522 0.256304 0.196514 0.228365 0.219912 0.226649 0.247139 0.206683 0.209373 0.230755 0.243888 0.231208 0.219992 0.209918 0.212281 0.199746 0.238235 0.260783 0.225807 0.224810 0.227907</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.43885925e-01 -3.14595474e-01 3.10522630e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3657 -0.7996 0.7893</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1816</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.6342 -143.2785 -149.6616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5155 2.8459 -0.2711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8906 2.2463 -4.1369 4.5155 2.8459 -0.2711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.5355 -72.2554 -27.1131 34.7582 -4.2859 -13.5585 9.0477 -27.6644 -10.5368 -4.7494</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9503.0787 -3328.3387 -1370.2382 -87.0587 246.8934 -279.9468 43.5843 176.5744 43.0405 -2232.1518 -1864.5816 -797.7780 -48.4154 78.2257 -106.8872</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">-1060.6934196</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.389E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.841E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4056262,1.6700372,-3.0756634,3.3571897,2.115874,-0.2015634</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H31N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1438859 -0.3145955 0.3105226</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="-0.5517197"
                        y3="1.08181447"
                        z3="1.21746602">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000058195 0.000010371 -0.000024325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000039961 0.000030106 -0.000088975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024230 0.000006277 -0.000004542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020674 -0.000005322 0.000002249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023206 0.000020306 -0.000003905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025567 -0.000014857 -0.000015799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013572 0.000003604 0.000009166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010357 0.000016665 0.000019566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024012 -0.000022967 -0.000010384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008997 0.000026912 -0.000003956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011872 -0.000034631 -0.000014259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017668 0.000007176 0.000009916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019242 -0.000000973 0.000039929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000416 -0.000007920 -0.000001170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000041000 -0.000028887 0.000124942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008639 -0.000003980 -0.000000574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017756 0.000023331 0.000033372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001198 0.000010575 -0.000012183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011969 0.000004300 -0.000024241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001517 0.000011395 0.000000345</array>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
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                  <bond atomRefs2="a9 a17" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H31NO2/c1-17(23-15-9-10-16-23)18(2)25-22(24)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-7,11-13,17-18,20-21H,4,8-10,14-16H2,1-2H3">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222059</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H31NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.55172"
                        y3="1.08181"
                        z3="1.21747"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.27876"
                        y3="0.98583"
                        z3="-1.09934"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.17503"
                        y3="0.76922"
                        z3="0.25271"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8709"
                        y3="0.26756"
                        z3="0.80027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.11805"
                        y3="1.01175"
                        z3="-1.22683"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.37013"
                        y3="-0.1088"
                        z3="0.40127"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.63927"
                        y3="-0.29791"
                        z3="-1.9299"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.31434"
                        y3="-1.12019"
                        z3="-0.7857"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.98311"
                        y3="1.53127"
                        z3="1.03292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63928"
                        y3="0.95106"
                        z3="-0.53009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56763"
                        y3="0.28005"
                        z3="0.39882"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62175"
                        y3="2.49491"
                        z3="-0.38571"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01063"
                        y3="-0.57447"
                        z3="2.08047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.83129"
                        y3="3.13441"
                        z3="-1.10437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.17418"
                        y3="0.81663"
                        z3="0.06111"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02874"
                        y3="0.39744"
                        z3="-0.24833"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.33507"
                        y3="2.36531"
                        z3="2.26065"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.1625"
                        y3="2.65783"
                        z3="-0.47691"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.54159"
                        y3="-1.25119"
                        z3="0.28633"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.15215"
                        y3="1.16263"
                        z3="-0.21156"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.88454"
                        y3="-2.05422"
                        z3="1.40219"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.18914"
                        y3="-1.88692"
                        z3="-0.93283"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.88496"
                        y3="-3.46449"
                        z3="1.30466"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.18911"
                        y3="-3.29548"
                        z3="-1.03191"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.53847"
                        y3="-4.09033"
                        z3="0.08534"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.33914"
                        y3="-0.35642"
                        z3="0.04319"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.09293"
                        y3="1.27166"
                        z3="-1.54004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.78086"
                        y3="1.86211"
                        z3="-1.4746"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.27026"
                        y3="0.53014"
                        z3="0.30177"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.40939"
                        y3="-0.58285"
                        z3="1.39314"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.36051"
                        y3="-0.04899"
                        z3="-2.72859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.81225"
                        y3="-0.86146"
                        z3="-2.39548"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.69097"
                        y3="-1.99197"
                        z3="-0.51242"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.31468"
                        y3="-1.4969"
                        z3="-1.06357"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.00946"
                        y3="2.14822"
                        z3="0.11678"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.35034"
                        y3="0.69704"
                        z3="-1.57306"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.78442"
                        y3="0.55181"
                        z3="1.44759"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.65907"
                        y3="2.76009"
                        z3="0.6916"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.67704"
                        y3="2.90042"
                        z3="-0.79325"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.45305"
                        y3="-1.56297"
                        z3="1.8665"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.63417"
                        y3="-0.0684"
                        z3="2.83866"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.0082"
                        y3="-0.74473"
                        z3="2.51188"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.76257"
                        y3="4.23821"
                        z3="-1.0644"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.80792"
                        y3="2.84785"
                        z3="-2.17463"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.10737"
                        y3="-0.68394"
                        z3="-0.07289"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.40656"
                        y3="2.62554"
                        z3="2.21049"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.14285"
                        y3="1.81181"
                        z3="3.1953"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.7426"
                        y3="3.29609"
                        z3="2.2829"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.35155"
                        y3="3.19954"
                        z3="0.47496"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.01309"
                        y3="2.91312"
                        z3="-1.14048"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.11674"
                        y3="0.68602"
                        z3="0.01537"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.15413"
                        y3="-1.57165"
                        z3="2.34946"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.90227"
                        y3="-1.27569"
                        z3="-1.79639"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.15473"
                        y3="-4.07138"
                        z3="2.17647"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.9154"
                        y3="-3.77404"
                        z3="-1.97917"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.53842"
                        y3="-5.18337"
                        z3="0.00703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
               </bondArray>
               <formula concise="C22H31NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</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/C22H31NO2/c1-17(23-15-9-10-16-23)18(2)25-22(24)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-7,11-13,17-18,20-21H,4,8-10,14-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,25,18,23,24,20,14,7,8,21,22,16,12,5,6,4,9,19,10,11,15,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,11.3,12.3,13.3,19.3,22.3,24.1/rA:56OO1NCCCCCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s1s4;;s10;s10;s4;s12;s1s2s11;s10;s9;s14;s11;s16s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25838.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=000222059-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">000222059</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 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="56">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="56">0 0 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="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000243 0.000064 0.065339 0.023118</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.034815e-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">2247.6278068884</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C22H31NO2</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="0.396602"
                                 y3="-0.938563"
                                 z3="1.160279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.041113"
                                 y3="-0.897339"
                                 z3="-1.146938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.992372"
                                 y3="-0.962516"
                                 z3="0.052713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.756635"
                                 y3="-0.335544"
                                 z3="0.628993">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.857179"
                                 y3="-1.2486"
                                 z3="-1.413915">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.183101"
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                           <atom elementType="C"
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                                 x3="4.456253"
                                 y3="-0.011301"
                                 z3="-2.182921">
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="-0.58948"
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                              </property>
                           </atom>
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                                 id="a21"
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                                 y3="2.394708"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
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                                 y3="2.09209"
                                 z3="-1.031727">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.652164"
                                 y3="3.796027"
                                 z3="1.170682">
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="2.248543"
                                 y3="0.30516"
                                 z3="-0.130368">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.802566"
                                 y3="-1.432135"
                                 z3="-1.67968">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.437415"
                                 y3="-2.159214"
                                 z3="-1.654595">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.100465"
                                 y3="-0.898065"
                                 z3="0.01625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.377961"
                                 y3="0.318798"
                                 z3="1.097065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.12242"
                                 y3="-0.346158"
                                 z3="-2.997873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.660686"
                                 y3="0.603638"
                                 z3="-2.638162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.703242"
                                 y3="1.71879"
                                 z3="-0.831053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.257617"
                                 y3="1.071523"
                                 z3="-1.422863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.716948"
                                 y3="-2.159272"
                                 z3="0.046591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.571955"
                                 y3="-0.405562"
                                 z3="-1.534274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.877045"
                                 y3="-0.207604"
                                 z3="1.456304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.959729"
                                 y3="-2.358923"
                                 z3="0.813952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.052045"
                                 y3="-2.630326"
                                 z3="-0.699757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.529205"
                                 y3="1.474379"
                                 z3="1.605674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.624949"
                                 y3="0.003125"
                                 z3="2.624439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.048535"
                                 y3="0.801849"
                                 z3="2.332968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.249718"
                                 y3="-3.797241"
                                 z3="-0.845352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.224293"
                                 y3="-2.44573"
                                 z3="-2.003178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.14865"
                                 y3="1.166799"
                                 z3="-0.022165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.151668"
                                 y3="-2.681764"
                                 z3="2.103757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.999161"
                                 y3="-1.732793"
                                 z3="3.103838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.442325"
                                 y3="-3.207966"
                                 z3="2.261477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.685699"
                                 y3="-2.578556"
                                 z3="0.712242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.38474"
                                 y3="-2.291794"
                                 z3="-0.887266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.258919"
                                 y3="-0.02655"
                                 z3="0.189557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.034742"
                                 y3="1.96822"
                                 z3="2.293025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.976351"
                                 y3="1.430571"
                                 z3="-1.882333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.836374"
                                 y3="4.452071"
                                 z3="2.029068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.790965"
                                 y3="3.913771"
                                 z3="-2.155559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.216849"
                                 y3="5.43569"
                                 z3="-0.200626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31NO2/c1-17(23-15-9-10-16-23)18(2)25-22(24)21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3,5-7,11-13,17-18,20-21H,4,8-10,14-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,25,18,23,24,20,14,7,8,21,22,16,12,5,6,4,9,19,10,11,15,3,2,1/E:(5,6)(9,10)(11,12)(15,16)/CRV:3.3,5.3,6.3,7.3,11.3,12.3,13.3,19.3,22.3,24.1/rA:56OO1NCCCCCCCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s1s4;;s10;s10;s4;s12;s1s2s11;s10;s9;s14;s11;s16s18;s19;s19;s21;s22;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3059007 0.1267774 0.1056230</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19262 LenP2D= 58452.</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= 312 RedAO= T EigKep= 9.31D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 302 302 302 302 302 MxSgAt= 56 MxSgA2= 56.</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">-1060.18637207132</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.36062390186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174251830541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.49055022451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129926322647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1059.32293181556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.167618408950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.57452066056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.251588845000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.68396362088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109442960315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69214845733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008184836451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69307298621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000924528886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69322220356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149217348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69324221325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020009690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69340568534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163472087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341272432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007038985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69340752923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005195094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341475929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007230068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341506695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341507233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341507246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69341507258</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">-1060.69341507262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1060.69341507</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">1.055124241123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.962869069275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.599423606191e+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=      314962 IEndB=      314962 NGot=   939524096 MDV=   939323431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323431 LenY=   939225646</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523220 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= 730000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 3.33D+02 7.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.26D+02 2.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.81D-01 5.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 8.26D-05 6.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.08D-08 1.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.10D-12 8.61D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 6.77D-16 1.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 759 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 242.75 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">259.251 12.266 257.695 -9.597 1.262 211.317</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.695 17.532 433.002 -31.031 6.048 421.515</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">PT10970.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 07:02:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.79944 -18.75646 -13.98210 -10.02309 -9.95025 -9.92689 -9.91992 -9.91871 -9.90982 -9.90735 -9.90666 -9.90634 -9.90623 -9.90562 -9.90547 -9.90231 -9.89162 -9.89150 -9.88773 -9.88739 -9.88735 -9.88617 -9.88605 -9.88169 -9.88012 -1.00102 -0.92410 -0.83888 -0.78307 -0.75607 -0.72983 -0.71458 -0.67720 -0.67419 -0.66813 -0.66082 -0.65311 -0.64016 -0.62694 -0.58490 -0.56185 -0.54907 -0.54365 -0.53322 -0.52235 -0.51018 -0.49860 -0.47394 -0.46454 -0.45814 -0.44571 -0.43536 -0.43275 -0.42869 -0.41486 -0.40301 -0.39875 -0.39656 -0.39227 -0.38611 -0.38241 -0.37262 -0.37159 -0.36295 -0.35744 -0.34879 -0.34573 -0.34236 -0.33842 -0.33569 -0.33352 -0.32849 -0.32635 -0.31896 -0.31496 -0.30882 -0.30518 -0.30072 -0.29750 -0.29411 -0.29157 -0.28788 -0.28059 -0.27900 -0.27195 -0.27083 -0.25782 -0.24991 -0.22983 -0.22576 -0.21728 -0.20246 -0.15976</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.05369 -0.03943 -0.02714 -0.00727 0.06068 0.06930 0.08974 0.09176 0.09546 0.09602 0.09846 0.10048 0.10503 0.11114 0.11301 0.11760 0.11935 0.12298 0.12830 0.13075 0.13519 0.13811 0.13844 0.14143 0.14466 0.14838 0.14957 0.15320 0.16214 0.16431 0.16766 0.16928 0.17054 0.17251 0.17715 0.17980 0.18258 0.18650 0.18802 0.19111 0.19802 0.20208 0.20666 0.21246 0.21627 0.21863 0.22164 0.23215 0.23755 0.23856 0.24581 0.24753 0.25365 0.25694 0.26500 0.26698 0.26928 0.27456 0.27730 0.28360 0.28845 0.29105 0.29665 0.29883 0.30101 0.30769 0.31025 0.31242 0.31890 0.32265 0.32403 0.33210 0.33710 0.33768 0.34756 0.35473 0.35806 0.36022 0.36522 0.37085 0.37813 0.37977 0.38405 0.38769 0.38956 0.39811 0.40040 0.40103 0.40782 0.41412 0.41912 0.42295 0.42889 0.43453 0.44149 0.44663 0.45330 0.45786 0.46254 0.46638 0.46941 0.48079 0.48153 0.48609 0.49375 0.50052 0.51488 0.51860 0.52594 0.53402 0.54200 0.55160 0.55629 0.56501 0.57054 0.58614 0.59231 0.60507 0.60866 0.61731 0.62627 0.63615 0.66189 0.66513 0.67259 0.68756 0.69788 0.72147 0.73133 0.75671 0.79142 0.79574 0.81225 0.82344 0.83350 0.85672 0.86621 0.87071 0.89499 0.90436 0.91098 0.91856 0.92174 0.93037 0.94530 0.95035 0.95866 0.97336 0.98260 0.98623 0.99582 1.00914 1.02267 1.04324 1.04662 1.05209 1.06001 1.06456 1.07517 1.08822 1.09580 1.09675 1.11228 1.11979 1.12606 1.13493 1.14256 1.14978 1.15478 1.16156 1.18501 1.19263 1.19919 1.21020 1.21958 1.22200 1.22551 1.26057 1.26901 1.28400 1.29885 1.31933 1.33915 1.35566 1.37485 1.39244 1.40489 1.47823 1.50298 1.52795 1.55691 1.59068 1.77264 1.82171 22.31996 22.42560 22.47495 22.49658 22.51139 22.55697 22.56091 22.57505 22.60814 22.61285 22.62291 22.64780 22.65463 22.65896 22.66844 22.67092 22.68193 22.69300 22.69836 22.72538 22.74685 22.78208 31.55505 41.54359 41.59009</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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="56">-0.269462 -0.258107 -0.110458 -0.006287 -0.448315 -0.428077 -0.435678 -0.453177 0.024418 -0.106222 -0.390635 -0.445776 -0.792091 -0.441386 0.201492 -0.205748 -0.752365 -0.438813 0.475930 -0.217991 -0.442063 -0.382015 -0.229714 -0.239572 -0.245462 0.240714 0.241700 0.228027 0.208668 0.239066 0.218074 0.228733 0.221365 0.213209 0.242250 0.239552 0.256211 0.196484 0.228349 0.219899 0.226668 0.247163 0.206687 0.209409 0.230741 0.243920 0.231232 0.220006 0.209903 0.212270 0.199740 0.238233 0.260768 0.225811 0.224812 0.227913</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O 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="25">-0.269462 -0.258107 -0.110458 0.234427 0.021411 0.019657 0.011129 -0.018603 0.266668 0.133330 -0.134424 -0.020942 -0.098362 -0.025290 0.201492 0.024993 -0.057207 -0.016640 0.475930 -0.018250 -0.203830 -0.121247 -0.003903 -0.014760 -0.017550</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.81376310e-01 3.11900943e-01 2.93589945e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.483424</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">0.425444</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1060.209991</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1060.184996</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1060.184052</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1060.267971</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">176.624</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.377</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.616</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">317.261</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">97.631</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.351</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.778</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.367</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.188</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.987</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.674</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.926</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.889</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.276</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.156</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.051</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.733</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.667</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.625</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.446</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.336</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.315</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.549</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.481</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.981</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.944</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.872</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.364</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.800</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.765</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.263</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.673</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.866</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.632</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.132278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.422678</scalar>
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                  </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4610 0.7928 0.7462</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1823</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.2351 -143.7730 -149.5561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3717 -3.3391 0.1949</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2863 1.7484 -4.0347 4.3717 -3.3391 0.1949</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.2628 16.9130 4.3980 -11.9808 -22.7385 -3.0061 10.7558 6.6788 1.4246 -3.3540</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9525.6077 -3255.6202 -1350.1975 150.3000 -83.2308 -14.4567 2.9107 -8.0879 1.5270 -2259.6308 -1872.7733 -777.1706 60.4522 -31.4633 -22.3515</array>
                  </list>
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</module>
