<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289775</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</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="5.13458"
                        y3="-1.60887"
                        z3="-0.35751"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.44976"
                        y3="2.46334"
                        z3="-1.46046"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.55676"
                        y3="-1.55011"
                        z3="-1.16408"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.84955"
                        y3="-1.29266"
                        z3="0.99858"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.34318"
                        y3="0.05049"
                        z3="0.45496"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.58801"
                        y3="-0.22974"
                        z3="-1.04183"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.26318"
                        y3="1.1931"
                        z3="0.93578"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.86764"
                        y3="0.41118"
                        z3="0.7239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.06187"
                        y3="-0.56468"
                        z3="-1.30787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.73854"
                        y3="0.86154"
                        z3="0.67233"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.98606"
                        y3="0.55616"
                        z3="-0.81163"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9386"
                        y3="-0.80038"
                        z3="0.57373"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.47885"
                        y3="-0.42213"
                        z3="0.85467"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.48744"
                        y3="0.71046"
                        z3="0.15713"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.43866"
                        y3="-1.64471"
                        z3="0.70077"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.22626"
                        y3="-0.81212"
                        z3="0.3986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.28675"
                        y3="1.03357"
                        z3="-1.34539"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.80088"
                        y3="-1.23693"
                        z3="-0.00585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51336"
                        y3="1.54276"
                        z3="0.9979"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.93653"
                        y3="1.01371"
                        z3="0.5554"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.59911"
                        y3="-0.87052"
                        z3="1.03317"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.28977"
                        y3="0.64973"
                        z3="-1.64303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.94563"
                        y3="-1.06305"
                        z3="-1.38122"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.99455"
                        y3="2.13452"
                        z3="0.42071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.1084"
                        y3="1.37712"
                        z3="2.01438"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.54743"
                        y3="1.22105"
                        z3="0.04089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.77016"
                        y3="0.82753"
                        z3="1.74525"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.21939"
                        y3="-0.73185"
                        z3="-2.38956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.32673"
                        y3="-1.51652"
                        z3="-0.80911"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.04364"
                        y3="-0.00592"
                        z3="1.28841"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.37606"
                        y3="1.70556"
                        z3="0.99475"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.82068"
                        y3="1.47013"
                        z3="-1.41361"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.04289"
                        y3="0.27212"
                        z3="-0.96806"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02941"
                        y3="-1.21752"
                        z3="-0.44953"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.26153"
                        y3="-1.6079"
                        z3="1.25921"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.38777"
                        y3="0.00594"
                        z3="1.87095"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.15603"
                        y3="0.37891"
                        z3="0.15943"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.37722"
                        y3="-2.04934"
                        z3="-0.34011"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.12784"
                        y3="-2.4645"
                        z3="1.38566"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.47696"
                        y3="-1.08424"
                        z3="1.44978"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.04202"
                        y3="0.52769"
                        z3="-1.97065"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.27196"
                        y3="0.77066"
                        z3="-1.69748"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.04903"
                        y3="-0.96759"
                        z3="1.93777"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.46772"
                        y3="1.37361"
                        z3="0.7232"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.70337"
                        y3="2.61494"
                        z3="0.81545"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.63204"
                        y3="1.36931"
                        z3="2.06958"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.22277"
                        y3="2.01806"
                        z3="0.21144"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.08733"
                        y3="0.97742"
                        z3="1.63755"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.63089"
                        y3="0.29393"
                        z3="0.09995"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.79785"
                        y3="-1.73058"
                        z3="-1.28531"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.51965"
                        y3="2.70812"
                        z3="-2.40228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
               </bondArray>
               <formula concise="C16H31NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,17-19H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,10,12,13,6,7,8,15,17,5,16,18,14,4,2,1,3/E:(1,2)(4,5)(8,9)/CRV:15.3,20.1/rA:51OOO1NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;;s4s13;s1s14;s2s14;s3s4s16;s14;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s4;s19;s19;s19;s20;s20;s20;s1;s2;/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-28173.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=000289775.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000289775</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 14 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="51">15.9949146 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 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="51">0 0 0 2 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">16 50 17 51 18 15 18 43 6 7 8 21 9 22 23 10 24 25 12 26 27 11 28 29 11 30 31 32 33 13 34 35 15 36 37 16 17 19 20 38 39 18 40 41 42 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4253 0.9945 1.4436 0.9756 1.2244 1.4843 1.3846 1.0137 1.5424 1.5438 1.5426 1.1172 1.5347 1.1063 1.1055 1.5349 1.1062 1.1051 1.5341 1.1068 1.1073 1.5351 1.1058 1.1067 1.5351 1.1068 1.1058 1.1068 1.1055 1.5339 1.1087 1.1074 1.5363 1.1065 1.1087 1.5636 1.5499 1.5325 1.5331 1.1185 1.1125 1.5413 1.1144 1.1033 1.1058 1.0943 1.1041 1.0921 1.0995 1.0932 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">16 17 15 15 18 6 6 6 7 7 8 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 12 12 26 6 6 6 11 11 28 7 7 7 11 11 30 9 9 9 10 10 32 8 8 8 13 13 34 12 12 12 15 15 36 16 16 16 17 17 19 4 4 4 13 13 38 1 1 1 14 14 18 2 2 2 14 14 41 3 3 4 14 14 14 44 44 45 14 14 14 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">50 51 18 43 43 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 17 19 20 19 20 20 13 38 39 38 39 39 14 18 40 18 40 40 14 41 42 41 42 42 4 16 16 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">110.3368 109.4829 121.1375 116.6798 121.6025 110.0074 111.3158 108.429 110.0399 108.2077 108.7631 111.1203 109.886 110.0371 109.7674 109.8957 106.0067 111.0682 109.8858 110.1072 109.7146 109.7624 106.1843 112.1808 109.8923 109.4477 110.0154 109.5079 105.5821 111.2712 109.8381 109.8409 109.9268 109.7657 106.0648 111.3372 109.7979 109.8299 109.737 109.9219 106.0804 111.1402 109.7027 110.011 109.7177 110.0014 106.1439 111.3238 109.7465 109.7984 109.8611 110.119 105.8459 110.7178 109.9955 109.9016 110.5309 109.7709 105.8102 109.3346 109.7528 108.0825 109.6535 109.4502 110.5389 111.0282 108.95 108.4703 110.3845 110.9699 106.9169 110.8521 107.2213 102.7401 112.4784 110.2351 112.8462 105.6118 109.3685 108.2822 111.4173 112.2049 109.8 122.6128 120.2046 117.1379 112.688 109.1091 112.5227 105.8476 109.0036 107.3192 110.2112 112.3938 111.1 107.7024 107.7065 107.5386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">50 50 50 51 51 51 18 18 18 43 43 43 15 15 43 43 7 7 7 8 8 8 21 21 21 6 6 6 8 8 8 21 21 21 6 6 6 7 7 7 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 17 17 17 19 19 19 20 20 20 16 16 16 19 19 19 20 20 20 16 16 16 17 17 17 20 20 20 16 16 16 17 17 17 19 19 19 1 1 14 14 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">16 16 16 17 17 17 15 15 15 15 15 15 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">14 18 40 14 41 42 13 38 39 13 38 39 3 16 3 16 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 13 34 35 13 34 35 13 34 35 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 15 36 37 15 36 37 15 36 37 4 38 39 4 38 39 4 38 39 1 18 40 1 18 40 1 18 40 2 41 42 2 41 42 2 41 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-83.9698 39.1506 158.2826 168.3037 48.2957 -71.327 -109.4051 12.3674 128.4109 61.9959 -176.2317 -60.1882 -4.5947 177.8379 -175.5699 6.8627 -56.7895 64.8969 -178.7407 -179.0346 -57.3482 59.0142 61.3641 -176.9495 -60.5871 56.7019 -64.8833 178.4975 179.6994 58.1142 -58.5051 -61.5881 176.8266 60.2074 -71.0889 51.6359 167.1486 166.6848 -70.5904 44.9223 48.3137 171.0385 -73.4487 56.3629 178.3184 -65.391 -65.3927 56.5628 172.8534 178.3962 -59.6483 56.6423 -56.2395 65.4928 -178.2274 65.4458 -172.8219 -56.5421 -178.2359 -56.5036 59.7762 -179.6071 58.5479 -57.4005 57.7378 -64.1072 179.9443 -57.8789 -179.724 64.3276 -55.1496 66.3636 -177.23 -177.0536 -55.5404 60.866 66.648 -171.8388 -55.4324 55.1303 -66.3742 177.2162 -66.6374 171.8581 55.4485 177.0648 55.5603 -60.8493 179.9881 57.5328 -58.5761 -58.2334 179.3113 63.2024 57.967 -64.4882 179.4028 -178.8264 60.2427 -58.1074 -56.6837 -177.6147 64.0353 59.6608 -61.2702 -179.6202 60.5862 -59.4451 173.6601 -179.1014 60.8673 -66.0275 -58.478 -178.5092 54.5959 175.9361 -65.4116 58.1698 55.5629 174.2152 -62.2033 -65.8507 52.8016 176.383 -62.4421 -179.7057 61.299 57.6764 -59.5871 -178.5825 178.433 61.1695 -57.8259 168.4624 -71.3955 49.1582 49.4715 169.6137 -69.8327 -71.4061 48.736 169.2897 -36.1362 141.4929 85.9746 -96.3963 -148.5395 29.0896</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 16653 NPrTT= 82323 LenC2= 13164 LenP2D= 40380.</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= 262 RedAO= T EigKep= 1.33D-03 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 306</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="147">0.00084 0.00233 0.00252 0.00290 0.00305 0.00327 0.00335 0.00397 0.00447 0.00455 0.00535 0.00572 0.00579 0.00992 0.01059 0.01452 0.01800 0.01862 0.01965 0.03396 0.03477 0.03510 0.03552 0.03612 0.03636 0.03845 0.04085 0.04142 0.04572 0.04699 0.04747 0.04766 0.04796 0.04811 0.04830 0.04862 0.04977 0.05041 0.05281 0.05327 0.05352 0.05463 0.05520 0.05570 0.05593 0.05676 0.05772 0.05964 0.05991 0.06092 0.06509 0.08030 0.08084 0.08122 0.08206 0.08222 0.08258 0.08282 0.08375 0.08443 0.08675 0.08792 0.09453 0.11272 0.12026 0.12116 0.12164 0.12185 0.12469 0.12695 0.13536 0.14598 0.14887 0.14999 0.15445 0.15827 0.15944 0.16000 0.16012 0.16020 0.16087 0.16117 0.16296 0.16633 0.17746 0.18950 0.20843 0.21264 0.21798 0.21892 0.22044 0.22253 0.23099 0.23932 0.25070 0.25539 0.27059 0.27505 0.27577 0.28003 0.28524 0.28732 0.28845 0.28901 0.28930 0.29038 0.29043 0.29114 0.29920 0.30694 0.31152 0.31839 0.31971 0.32262 0.32406 0.32738 0.32826 0.32890 0.32924 0.32938 0.32944 0.32957 0.32968 0.32977 0.33013 0.33028 0.33054 0.33065 0.33093 0.33150 0.33198 0.33293 0.33364 0.33572 0.33730 0.33982 0.34201 0.34490 0.34598 0.35052 0.39967 0.40780 0.45385 0.47695 0.50110 0.52286 0.81136</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27454091D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099027 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <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">0.000037 0.000006 0.004663 0.000990</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">-7.550344e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">16 50 17 51 18 15 18 43 6 7 8 21 9 22 23 10 24 25 12 26 27 11 28 29 11 30 31 32 33 13 34 35 15 36 37 16 17 19 20 38 39 18 40 41 42 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4614 1.0025 1.4751 0.9887 1.2785 1.4756 1.3714 1.0218 1.552 1.5521 1.5502 1.114 1.548 1.1114 1.1072 1.5468 1.1111 1.1087 1.5462 1.1108 1.1108 1.5468 1.1076 1.1102 1.5471 1.1101 1.1076 1.11 1.1075 1.5452 1.1079 1.1107 1.5461 1.11 1.1076 1.5761 1.547 1.5496 1.5508 1.1037 1.1074 1.5503 1.1094 1.1087 1.1105 1.1055 1.1024 1.1089 1.1031 1.1067 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">16 17 15 15 18 6 6 6 7 7 8 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 12 12 26 6 6 6 11 11 28 7 7 7 11 11 30 9 9 9 10 10 32 8 8 8 13 13 34 12 12 12 15 15 36 16 16 16 17 17 19 4 4 4 13 13 38 1 1 1 14 14 18 2 2 2 14 14 41 3 3 4 14 14 14 44 44 45 14 14 14 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">50 51 18 43 43 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 17 19 20 19 20 20 13 38 39 38 39 39 14 18 40 18 40 40 14 41 42 41 42 42 4 16 16 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">105.463 109.1389 123.0636 118.4721 118.2797 109.9363 112.6741 107.7293 110.5939 107.659 108.0624 112.1515 108.5461 110.4655 109.2282 109.5306 106.7597 112.4109 108.6953 109.6794 109.1554 110.073 106.6487 114.9019 108.9944 108.5899 109.2294 108.5493 106.2228 111.5186 109.9856 109.1442 110.2822 109.0514 106.7291 111.2498 109.1974 110.1041 109.0795 110.3073 106.7872 110.916 109.1728 110.2993 109.168 110.3217 106.8633 112.4318 110.0302 109.1443 109.0327 109.5005 106.5268 112.1981 109.3848 109.8317 109.6856 108.7724 106.8206 108.8121 111.447 107.4141 109.9583 109.7103 109.4525 112.9948 106.627 108.7707 110.116 110.0552 108.1101 110.6437 106.7724 107.448 114.7013 107.4329 109.6322 107.4934 110.9704 110.1554 108.9756 110.3037 108.9288 123.1053 119.2112 117.651 112.2877 109.0367 111.1005 107.313 109.0179 107.9207 109.6366 110.7779 110.3537 108.5991 109.2097 108.2198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">50 50 50 51 51 51 18 18 18 43 43 43 15 15 43 43 7 7 7 8 8 8 21 21 21 6 6 6 8 8 8 21 21 21 6 6 6 7 7 7 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 17 17 17 19 19 19 20 20 20 16 16 16 19 19 19 20 20 20 16 16 16 17 17 17 20 20 20 16 16 16 17 17 17 19 19 19 1 1 14 14 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">16 16 16 17 17 17 15 15 15 15 15 15 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">14 18 40 14 41 42 13 38 39 13 38 39 3 16 3 16 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 13 34 35 13 34 35 13 34 35 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 15 36 37 15 36 37 15 36 37 4 38 39 4 38 39 4 38 39 1 18 40 1 18 40 1 18 40 2 41 42 2 41 42 2 41 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-108.3971 17.05 134.6025 172.1734 53.1012 -67.6121 -103.0126 18.0946 134.4618 71.9602 -166.9326 -50.5654 -4.0069 178.0895 -178.9888 3.1075 -54.4191 66.3537 -176.9124 -178.2704 -57.4976 59.2364 62.6291 -176.5981 -59.8641 54.6316 -66.3163 177.4363 179.6855 58.7376 -57.5098 -62.4605 176.5916 60.3442 -64.8338 58.1099 173.419 171.6794 -65.3769 49.9322 54.0727 177.0164 -67.6745 55.5079 178.184 -65.0418 -64.8698 57.8063 174.5804 178.53 -58.7939 57.9802 -55.6137 64.8357 -178.2206 65.0697 -174.4808 -57.5372 -178.1967 -57.7473 59.1964 -175.482 62.7813 -53.774 61.7003 -60.0364 -176.5917 -53.7127 -175.4494 67.9953 -55.0826 65.2506 -177.6151 -177.5886 -57.2554 59.8789 65.5215 -174.1452 -57.011 54.9947 -65.3414 177.5142 -65.5242 174.1397 56.9952 177.4845 57.1484 -59.9961 179.7022 57.7463 -59.1902 -57.9953 -179.9511 63.1123 58.1971 -63.7588 179.3047 -178.9908 61.9007 -57.185 -57.2066 -176.3151 64.5992 59.294 -59.8145 -178.9002 60.1601 -60.6853 177.1699 -178.4236 60.7309 -61.4139 -58.5424 -179.3879 58.4673 178.9802 -60.6769 58.8598 56.6589 177.0019 -63.4615 -63.769 56.574 176.1106 -67.3327 173.8739 55.0552 53.4145 -65.379 175.8024 173.9981 55.2047 -63.614 171.4094 -68.751 51.0797 53.2871 173.1267 -67.0426 -67.4474 52.3922 172.2229 -23.1059 154.8822 99.8463 -82.1656 -139.21</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.134583"
                                 y3="-1.608869"
                                 z3="-0.357514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.449757"
                                 y3="2.463335"
                                 z3="-1.460457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.556759"
                                 y3="-1.550111"
                                 z3="-1.164079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.849553"
                                 y3="-1.292662"
                                 z3="0.998581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.343183"
                                 y3="0.050485"
                                 z3="0.454956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.588009"
                                 y3="-0.229744"
                                 z3="-1.041833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.263182"
                                 y3="1.193104"
                                 z3="0.935776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.867641"
                                 y3="0.41118"
                                 z3="0.723896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.061868"
                                 y3="-0.564683"
                                 z3="-1.307868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.738544"
                                 y3="0.861538"
                                 z3="0.67233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.986059"
                                 y3="0.556156"
                                 z3="-0.811627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.938603"
                                 y3="-0.800377"
                                 z3="0.573732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.478848"
                                 y3="-0.42213"
                                 z3="0.854666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.487444"
                                 y3="0.710459"
                                 z3="0.15713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.43866"
                                 y3="-1.644713"
                                 z3="0.700771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.226258"
                                 y3="-0.812123"
                                 z3="0.3986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.286754"
                                 y3="1.033568"
                                 z3="-1.345388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.800876"
                                 y3="-1.236934"
                                 z3="-0.005851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.513358"
                                 y3="1.542757"
                                 z3="0.997895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.936527"
                                 y3="1.013713"
                                 z3="0.5554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.599112"
                                 y3="-0.870516"
                                 z3="1.033168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.289771"
                                 y3="0.64973"
                                 z3="-1.643025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.945628"
                                 y3="-1.063048"
                                 z3="-1.381215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.994545"
                                 y3="2.134517"
                                 z3="0.420711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.108396"
                                 y3="1.377122"
                                 z3="2.014385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.547428"
                                 y3="1.221046"
                                 z3="0.040892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.770162"
                                 y3="0.827533"
                                 z3="1.745245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.219387"
                                 y3="-0.731847"
                                 z3="-2.389563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.326728"
                                 y3="-1.516515"
                                 z3="-0.809111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.043637"
                                 y3="-0.005916"
                                 z3="1.288408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.37606"
                                 y3="1.705563"
                                 z3="0.994753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.820681"
                                 y3="1.47013"
                                 z3="-1.413606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.042886"
                                 y3="0.27212"
                                 z3="-0.968058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.029408"
                                 y3="-1.217515"
                                 z3="-0.449528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.261531"
                                 y3="-1.607897"
                                 z3="1.259205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.387766"
                                 y3="0.005944"
                                 z3="1.870946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.156029"
                                 y3="0.378912"
                                 z3="0.159433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.377217"
                                 y3="-2.049344"
                                 z3="-0.340112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.127838"
                                 y3="-2.464504"
                                 z3="1.385659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.476961"
                                 y3="-1.084237"
                                 z3="1.449776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.042022"
                                 y3="0.527691"
                                 z3="-1.970645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.271964"
                                 y3="0.770661"
                                 z3="-1.697484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.049033"
                                 y3="-0.967588"
                                 z3="1.937766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.46772"
                                 y3="1.373613"
                                 z3="0.723203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.70337"
                                 y3="2.614937"
                                 z3="0.815445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.632037"
                                 y3="1.369309"
                                 z3="2.069584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.222772"
                                 y3="2.018063"
                                 z3="0.211442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.087333"
                                 y3="0.977418"
                                 z3="1.637553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.630891"
                                 y3="0.29393"
                                 z3="0.099946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.797849"
                                 y3="-1.730576"
                                 z3="-1.285312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.519654"
                                 y3="2.708115"
                                 z3="-2.402281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                        </bondArray>
                        <formula concise="C16H31NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,17-19H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,10,12,13,6,7,8,15,17,5,16,18,14,4,2,1,3/E:(1,2)(4,5)(8,9)/CRV:15.3,20.1/rA:51OOO1NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;;s4s13;s1s14;s2s14;s3s4s16;s14;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s4;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7388710 0.0886706 0.0859881</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.95216 -9.93426 -9.93279 -9.91026 -9.89840 -9.89206 -9.89184 -9.88572 -9.88293 -9.88256 -9.88241 -9.88206 -9.88169 -9.87327 -9.86275 -0.98178 -0.93236 -0.92836 -0.84694 -0.75683 -0.73897 -0.72519 -0.68678 -0.66405 -0.64887 -0.61855 -0.61245 -0.60788 -0.57537 -0.54426 -0.53911 -0.53090 -0.51179 -0.49219 -0.48962 -0.48789 -0.46310 -0.43009 -0.42733 -0.42169 -0.41650 -0.40643 -0.39414 -0.39043 -0.38533 -0.38298 -0.37423 -0.37358 -0.35956 -0.35376 -0.34465 -0.34362 -0.33423 -0.32874 -0.32461 -0.32227 -0.31173 -0.30883 -0.30144 -0.29861 -0.29711 -0.29267 -0.29011 -0.28694 -0.28130 -0.26820 -0.26604 -0.26516 -0.24897 -0.24552 -0.22557 -0.21873 -0.21252 -0.20192</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.02154 0.04301 0.05015 0.05868 0.07732 0.08574 0.09301 0.09695 0.10260 0.10803 0.11065 0.11380 0.11743 0.12208 0.12424 0.12940 0.13560 0.13853 0.14065 0.14543 0.14792 0.15395 0.16027 0.16287 0.16716 0.17432 0.17771 0.17954 0.18221 0.18574 0.19090 0.19170 0.19424 0.20072 0.20224 0.20726 0.20977 0.21172 0.21305 0.21777 0.22399 0.22515 0.22878 0.23127 0.23511 0.24430 0.25324 0.25564 0.26673 0.26851 0.27389 0.28127 0.29212 0.29465 0.30208 0.30547 0.31187 0.31573 0.31903 0.32543 0.33539 0.34146 0.34652 0.35282 0.35843 0.36476 0.37022 0.37391 0.38205 0.38482 0.39327 0.40052 0.40197 0.40903 0.41839 0.43237 0.43457 0.44569 0.45151 0.46034 0.47049 0.48200 0.48572 0.49293 0.50505 0.50787 0.51860 0.52822 0.53779 0.54382 0.54608 0.55743 0.56758 0.57266 0.59855 0.61249 0.62930 0.64142 0.65499 0.68011 0.70609 0.70801 0.71314 0.75054 0.77503 0.79173 0.80326 0.82160 0.82248 0.83292 0.85142 0.86183 0.87579 0.88598 0.89342 0.90883 0.93632 0.94951 0.95723 0.96555 0.97492 0.98405 0.98739 0.98778 1.00231 1.01261 1.01459 1.03382 1.03626 1.06058 1.07385 1.08108 1.09470 1.09815 1.11086 1.11707 1.13060 1.14778 1.15599 1.16581 1.16657 1.17646 1.18389 1.18915 1.20618 1.21829 1.23269 1.25132 1.26573 1.28419 1.29972 1.30193 1.33119 1.34407 1.37143 1.41312 1.42845 1.44400 1.49457 1.57608 1.70285 1.70610 1.75965 22.43086 22.46866 22.53132 22.54769 22.58484 22.60832 22.61687 22.62275 22.64423 22.66916 22.67439 22.68629 22.69331 22.69723 22.70189 22.70897 31.50694 41.50407 41.53983 41.57100</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9431 -2.9167 -6.9284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.0054 -3.6707 13.6761 6.9431 -2.9167 -6.9284</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.1745 -7.4249 -23.5084 -28.0288 27.7212 -36.1339 52.4703 9.8070 -11.8903 -14.8790</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15457.9303 -1260.3509 -764.7686 225.3834 -180.5349 38.3801 -14.6689 -55.4395 -43.7824 -2812.5863 -2394.9521 -299.3174 -63.0951 -41.8952 63.3142</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.158326"
                                 y3="-1.470217"
                                 z3="-0.809048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.411024"
                                 y3="2.765362"
                                 z3="-1.038675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.558724"
                                 y3="-1.630125"
                                 z3="-1.343962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.925007"
                                 y3="-1.295246"
                                 z3="0.873463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.352944"
                                 y3="0.127151"
                                 z3="0.413891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.756933"
                                 y3="-0.553553"
                                 z3="-0.921102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.197401"
                                 y3="1.411338"
                                 z3="0.629887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.83879"
                                 y3="0.45188"
                                 z3="0.484846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.277491"
                                 y3="-0.83345"
                                 z3="-0.996795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.717928"
                                 y3="1.136046"
                                 z3="0.559527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.103396"
                                 y3="0.455566"
                                 z3="-0.775382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.907491"
                                 y3="-0.782422"
                                 z3="0.484398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.421686"
                                 y3="-0.400073"
                                 z3="0.668639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.527863"
                                 y3="0.701825"
                                 z3="0.253331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.503791"
                                 y3="-1.638623"
                                 z3="0.674757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.292139"
                                 y3="-0.855421"
                                 z3="0.194707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.20511"
                                 y3="1.307767"
                                 z3="-1.133022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.840519"
                                 y3="-1.278467"
                                 z3="-0.147512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.646304"
                                 y3="1.367819"
                                 z3="1.339901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.024139"
                                 y3="0.932406"
                                 z3="0.589417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.593914"
                                 y3="-0.578874"
                                 z3="1.241189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.46539"
                                 y3="0.113838"
                                 z3="-1.760583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.199068"
                                 y3="-1.500227"
                                 z3="-1.057287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.924543"
                                 y3="2.152655"
                                 z3="-0.151551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.938276"
                                 y3="1.868802"
                                 z3="1.606019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.570513"
                                 y3="1.112896"
                                 z3="-0.366575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.645591"
                                 y3="1.039986"
                                 z3="1.407167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.530464"
                                 y3="-1.288332"
                                 z3="-1.974451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.550065"
                                 y3="-1.576641"
                                 z3="-0.218453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.0083"
                                 y3="0.47358"
                                 z3="1.401629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.282114"
                                 y3="2.080665"
                                 z3="0.686411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.911767"
                                 y3="1.159496"
                                 z3="-1.611944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.186552"
                                 y3="0.225296"
                                 z3="-0.790989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.021277"
                                 y3="-1.343322"
                                 z3="-0.464281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.216507"
                                 y3="-1.472172"
                                 z3="1.298263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.300847"
                                 y3="0.161701"
                                 z3="1.61837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.104206"
                                 y3="0.278077"
                                 z3="-0.147497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.438573"
                                 y3="-2.165978"
                                 z3="-0.292575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.192222"
                                 y3="-2.341585"
                                 z3="1.471755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.578966"
                                 y3="-1.272369"
                                 z3="1.181897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.881376"
                                 y3="0.859607"
                                 z3="-1.88862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.153737"
                                 y3="1.087273"
                                 z3="-1.414647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.226073"
                                 y3="-0.983622"
                                 z3="1.798811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.569977"
                                 y3="1.323905"
                                 z3="1.091509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.920676"
                                 y3="2.43228"
                                 z3="1.422863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.808204"
                                 y3="0.895567"
                                 z3="2.330031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.265883"
                                 y3="2.00398"
                                 z3="0.488533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.246805"
                                 y3="0.616436"
                                 z3="1.626401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.66514"
                                 y3="0.349757"
                                 z3="-0.093908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.550392"
                                 y3="-1.734043"
                                 z3="-1.561209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.334581"
                                 y3="3.162606"
                                 z3="-1.940845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C16H31NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,17-19H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,10,12,13,6,7,8,15,17,5,16,18,14,4,2,1,3/E:(1,2)(4,5)(8,9)/CRV:15.3,20.1/rA:51OOO1NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;;s4s13;s1s14;s2s14;s3s4s16;s14;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s4;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7237376 0.0876683 0.0838985</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= 248 248 248 248 248 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 16653 NPrTT= 82323 LenC2= 13109 LenP2D= 40098.</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= 262 RedAO= T EigKep= 1.35D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 248 248 248 248 248 MxSgAt= 51 MxSgA2= 51.</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">-906.968917567383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.012671569083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043754001700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.395660714627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382989145544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.242326317465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153334397162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.513048384288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270722066823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.528532856950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015484472663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529373657201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840800251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529425803186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052145985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529428008241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002205056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529426254492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001753750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529427999136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001744644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529427270742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000728393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529428158197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000887455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529428182676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529428182975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529428183031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.529428183071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-907.529428183</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.035163170066e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.318283274615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.905918229688e+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=      227728 IEndB=      227728 NGot=   402653184 MDV=   402511003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511003 LenY=   402441918</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">-1.09877955e+00 3.51344293e-01 4.64459954e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 8 8 7 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">0.021159625 -0.016746176 -0.015095263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003895038 0.019252568 0.004906221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011845820 -0.017662831 -0.065954471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007238440 -0.006168484 -0.013538778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004155381 0.008103240 0.001795091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167490 -0.006028364 0.000350673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002019354 -0.003036029 0.003143750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003684740 -0.004382910 0.002171221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663201 -0.002406878 -0.007858332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005562987 0.005939969 0.003018276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006513379 -0.000838002 -0.001710805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001361148 0.003337481 -0.001092244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425877 -0.003130048 -0.003441266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003944658 -0.007060337 0.000417016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005879626 -0.002566532 -0.000127875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155447 0.003406950 0.008454057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004830148 -0.003110101 0.002960295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006747777 0.012961816 0.069626325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226429 0.014897502 -0.004764744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007676715 0.004065985 -0.004900433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000667349 0.002358273 -0.001276595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087893 0.003384060 0.000253211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080366 -0.001436346 -0.000831560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120471 0.001324090 -0.002621099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176179 -0.000261772 0.002377028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035542 0.000677108 -0.002470357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265702 -0.000644293 0.002529764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497229 -0.000397924 -0.001640180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087278 -0.001020382 0.002098552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000524817 -0.002215311 0.000414606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449651 0.001183771 0.000457191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639880 0.001586270 -0.000604626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001707171 -0.000434209 -0.000294083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002070024 0.000645788 0.000342080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000423544 -0.000319881 0.002094786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437929 -0.000607389 0.002825597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545771 -0.001727011 -0.000919966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665503 0.004795421 0.008395078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759436 0.002834049 -0.000892094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007148180 0.006149157 -0.001961668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002229194 -0.006672008 0.000312683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311559 -0.005996571 0.001557337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005848090 0.001615883 0.005005798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006895577 -0.002972280 -0.001445598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001044348 -0.000255728 0.000582789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671180 -0.004082787 0.009007302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693372 0.003344641 -0.000527640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097979 -0.001083071 0.008636029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964601 -0.003507830 -0.001649851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212606 0.000111748 0.002296244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384095 0.004795715 -0.010409471</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069626325</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009354882</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542290472479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542340883562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050411083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542339588773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001294789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542341267654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001678881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542341308176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542341331619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542341332134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542341332188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-907.542341332</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.028362307203e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.289611197221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.891888891264e+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=      227728 IEndB=      227728 NGot=   402653184 MDV=   402511003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511003 LenY=   402441918</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.753916 -18.746767 -18.746225 -14.040521 -10.007918 -9.958175 -9.940526 -9.934053 -9.916588 -9.903176 -9.897143 -9.895566 -9.890745 -9.886323 -9.886321 -9.885586 -9.885526 -9.885196 -9.883147 -9.866986 -0.963128 -0.919233 -0.913240 -0.856726 -0.753158 -0.739123 -0.724784 -0.688608 -0.661903 -0.652719 -0.619513 -0.613152 -0.605819 -0.579577 -0.545169 -0.543892 -0.532840 -0.511778 -0.493601 -0.488328 -0.475456 -0.456927 -0.435288 -0.428909 -0.420029 -0.419061 -0.403746 -0.393570 -0.392664 -0.384968 -0.382016 -0.375639 -0.373730 -0.360562 -0.355313 -0.347238 -0.340377 -0.333647 -0.328127 -0.324923 -0.324040 -0.312723 -0.309698 -0.303647 -0.298271 -0.295881 -0.293146 -0.292167 -0.289086 -0.280398 -0.268821 -0.267102 -0.265954 -0.252769 -0.248757 -0.227882 -0.221594 -0.215009 -0.204668 -0.035906 0.037136 0.043756 0.058848 0.076737 0.083016 0.091760 0.096419 0.100733 0.108518 0.109205 0.110582 0.114536 0.117119 0.120686 0.122694 0.132151 0.135653 0.137485 0.144416 0.147498 0.149966 0.154988 0.159571 0.163220 0.167782 0.170113 0.176505 0.177548 0.182333 0.186170 0.188664 0.192308 0.193647 0.195711 0.199854 0.202760 0.204666 0.208976 0.212008 0.215622 0.218259 0.222297 0.227661 0.228573 0.241508 0.244396 0.253027 0.258311 0.261173 0.271322 0.275595 0.286985 0.295136 0.296965 0.302160 0.306038 0.307943 0.317981 0.320812 0.326321 0.338009 0.346259 0.348582 0.353659 0.358017 0.364155 0.369763 0.375148 0.377421 0.387135 0.389343 0.392611 0.397231 0.411527 0.419462 0.426710 0.431554 0.438807 0.448989 0.462076 0.474455 0.477707 0.482805 0.492363 0.502896 0.510941 0.515527 0.521192 0.524162 0.535961 0.545640 0.564050 0.567686 0.596111 0.600869 0.620738 0.637300 0.653041 0.676560 0.698383 0.705552 0.716310 0.749923 0.780818 0.787759 0.807865 0.813344 0.822666 0.827155 0.845288 0.847657 0.877513 0.881688 0.888593 0.909283 0.935906 0.944038 0.947512 0.960711 0.969603 0.979806 0.992955 0.994569 1.004753 1.005365 1.014159 1.034899 1.041982 1.051167 1.065756 1.069064 1.080527 1.090104 1.108617 1.116213 1.122082 1.133974 1.150514 1.156836 1.168059 1.172860 1.178830 1.184227 1.199275 1.206418 1.222120 1.229730 1.250640 1.265285 1.280035 1.292481 1.314177 1.326488 1.356311 1.403670 1.428444 1.442978 1.500725 1.584670 1.674200 1.711685 1.739629 22.419802 22.464486 22.527088 22.536499 22.580517 22.606268 22.613679 22.619815 22.641899 22.660927 22.667700 22.675138 22.682982 22.687977 22.694610 22.703699 31.493290 41.490440 41.540224 41.562061</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.119181 29.117768 29.118117 22.045171 15.956382 15.958406 15.958418 15.959025 15.959626 15.957556 15.957897 15.958992 15.957484 15.958018 15.958939 15.958348 15.957740 15.957804 15.956118 15.956075 2.375456 2.534545 2.585626 2.123983 1.291886 1.484083 1.391030 1.433821 1.395589 1.527549 1.613341 1.416502 1.440562 1.541374 1.397750 1.516325 1.389562 1.288078 1.457455 1.075922 1.574940 1.382816 1.480283 0.960797 0.981995 1.357917 1.161469 1.215673 1.041326 1.111519 1.044565 1.500010 1.134987 1.201568 1.692210 1.275846 1.404268 1.226326 1.232124 1.159458 1.145042 1.264573 1.437483 1.423752 1.212996 1.491889 1.321531 1.292441 1.131407 1.117521 2.032594 1.070353 1.836468 1.433724 1.357653 1.991172 2.284428 2.163053 2.262439 2.156963 1.372083 1.408871 1.566365 1.077864 1.168258 1.203914 1.083076 1.041399 1.109140 1.100390 1.104532 1.239330 1.232126 1.453094 1.303785 1.185837 1.001004 1.215931 1.279255 1.243030 1.406859 1.319300 1.623899 1.219885 1.292033 1.299799 1.341476 1.326390 1.203139 1.261403 1.270462 1.344474 1.452999 1.517009 1.344043 1.334948 1.348812 1.297483 1.304229 1.418586 1.422771 1.380825 1.392825 1.481202 1.369064 1.426556 1.875707 1.501352 1.531828 1.557835 1.432242 1.234406 1.388416 1.273037 1.430801 1.626874 1.641953 1.433202 1.770554 1.755731 1.604395 1.730288 1.562459 1.686269 1.424942 1.921866 1.521305 1.899552 1.625618 1.608848 1.629445 1.892934 2.354453 2.635783 1.904162 2.230228 2.574871 1.996827 2.031259 2.022518 2.412801 2.462498 2.404387 2.786730 2.111116 2.361605 2.319587 2.078028 2.129932 2.363219 1.988824 2.158080 2.210905 1.704811 2.031270 2.170557 2.390216 2.058222 2.365543 2.148138 2.251606 1.570004 1.881914 2.399298 2.404460 2.490969 2.828503 2.565475 2.675825 2.909656 2.946667 2.983421 2.784920 3.215882 2.926570 2.735486 3.041423 2.904020 3.102235 3.101411 3.020451 3.043689 2.879636 2.966024 2.821561 3.098040 2.982709 2.796567 2.678415 2.854900 2.878791 2.759805 2.640563 2.616991 2.626563 2.689324 2.732006 2.630634 2.652005 2.696033 2.667016 2.652674 2.637067 2.698028 2.657662 2.707571 2.740842 2.752939 2.919289 2.772213 2.887406 3.180390 2.748491 2.819376 2.865494 3.249249 2.858147 3.301933 3.085071 4.644122 5.104648 5.075571 57.411856 57.419896 57.415204 57.397952 57.411282 57.409540 57.399773 57.404694 57.397263 57.399863 57.392728 57.363654 57.382239 57.384843 57.383978 57.380003 80.072924 105.851444 105.848244 105.842866</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.028362307203D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6720.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T04:01:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="262">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="262">1.13228 0.85953 0.94035 0.90245 1.18170 1.24780 1.03555 0.43162 0.46084 0.24380 1.13229 0.85955 0.93999 0.90953 1.35833 1.02344 1.07814 0.53368 0.30448 0.32419 1.13241 0.85928 0.96635 0.83968 1.28002 1.06313 1.07706 0.43000 0.37658 0.22240 1.15918 0.83111 0.82364 0.72328 0.97019 1.14908 0.98700 0.13625 0.45383 0.13134 1.17433 0.81411 0.72285 0.54905 0.86536 0.88147 0.86859 -0.00969 0.05377 0.02293 1.17428 0.81420 0.72313 0.62405 0.87908 0.91456 0.87192 0.10881 0.22611 0.11945 1.17429 0.81418 0.72248 0.63082 0.86793 0.88424 0.91114 0.07743 0.16287 0.22288 1.17429 0.81413 0.72194 0.65553 0.87162 0.87579 0.91469 0.07355 0.14031 0.23028 1.17428 0.81423 0.72275 0.62139 0.86198 0.88726 0.91409 0.06806 0.15539 0.19279 1.17428 0.81423 0.72292 0.61877 0.87624 0.91297 0.87366 0.11689 0.19596 0.10468 1.17429 0.81427 0.72425 0.61230 0.90236 0.88918 0.87032 0.15790 0.14673 0.09705 1.17427 0.81420 0.72240 0.61803 0.86381 0.88481 0.91788 0.05428 0.13123 0.20606 1.17429 0.81418 0.72531 0.61223 0.87104 0.87594 0.91635 0.06917 0.12057 0.19357 1.17437 0.81397 0.73236 0.45495 0.87694 0.84762 0.85334 -0.03071 -0.04725 -0.05130 1.17433 0.81423 0.72889 0.65117 0.75969 0.90398 0.96374 0.02893 0.12912 0.24066 1.17441 0.81393 0.73700 0.62546 0.81477 0.86182 0.88553 0.08232 0.07127 0.21236 1.17439 0.81415 0.74136 0.64461 0.96487 0.71217 0.91729 0.26381 0.04818 0.15069 1.17448 0.81394 0.78867 0.25885 0.90599 0.75088 0.85001 0.10330 0.15031 0.03845 1.17420 0.81425 0.72203 0.71486 0.90389 0.92629 0.90027 0.19883 0.24148 0.19216 1.17420 0.81425 0.72367 0.70434 0.86806 0.94164 0.91884 0.14709 0.24462 0.22283 0.51431 0.29613 0.51464 0.29027 0.51808 0.27859 0.51493 0.28767 0.51710 0.28442 0.51491 0.27777 0.51561 0.28611 0.51624 0.28513 0.51482 0.29065 0.51500 0.28976 0.51643 0.28599 0.51463 0.29347 0.51652 0.28361 0.51502 0.27108 0.51489 0.28929 0.51509 0.29594 0.51233 0.26786 0.50194 0.24718 0.51267 0.26713 0.51332 0.24852 0.51916 0.28116 0.51779 0.24222 0.49946 0.20068 0.51762 0.25464 0.50592 0.22618 0.51667 0.28143 0.50892 0.24300 0.51650 0.27959 0.50995 0.24421 0.47559 0.16666 0.49643 0.15785</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N 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="51">-0.435913 -0.463626 -0.246910 -0.364893 0.057241 -0.455615 -0.468258 -0.472119 -0.412214 -0.410608 -0.388662 -0.386972 -0.372659 0.375696 -0.394745 -0.278874 -0.431504 0.165118 -0.788249 -0.759544 0.189561 0.195083 0.203335 0.197397 0.198480 0.207320 0.198279 0.198629 0.194537 0.195245 0.197585 0.191900 0.199871 0.213900 0.195818 0.188965 0.219805 0.250879 0.220193 0.238164 0.199676 0.239991 0.299853 0.227737 0.267907 0.201902 0.248078 0.203912 0.245835 0.357757 0.345723</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                        <array dataType="xsd:string"
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                        z3="-0.151551"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.93827629"
                        y3="1.86880152"
                        z3="1.60601886"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.57051302"
                        y3="1.11289649"
                        z3="-0.36657506"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64559055"
                        y3="1.03998613"
                        z3="1.40716701"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.53046371"
                        y3="-1.28833185"
                        z3="-1.97445051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.55006545"
                        y3="-1.57664141"
                        z3="-0.21845292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.00830018"
                        y3="0.47358024"
                        z3="1.40162852"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.28211395"
                        y3="2.08066491"
                        z3="0.68641074"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.91176724"
                        y3="1.15949576"
                        z3="-1.61194429"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.18655191"
                        y3="0.22529621"
                        z3="-0.79098918"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02127693"
                        y3="-1.34332177"
                        z3="-0.46428114"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.21650685"
                        y3="-1.4721719"
                        z3="1.29826278"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30084695"
                        y3="0.1617011"
                        z3="1.61836953"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.10420553"
                        y3="0.27807748"
                        z3="-0.14749673"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.43857293"
                        y3="-2.16597818"
                        z3="-0.29257462"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.19222169"
                        y3="-2.34158487"
                        z3="1.47175457"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.57896551"
                        y3="-1.27236927"
                        z3="1.18189655"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.88137629"
                        y3="0.85960705"
                        z3="-1.88862018"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.15373742"
                        y3="1.08727291"
                        z3="-1.41464714"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.22607267"
                        y3="-0.98362209"
                        z3="1.79881122"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.56997719"
                        y3="1.32390491"
                        z3="1.09150917"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.9206761"
                        y3="2.43227951"
                        z3="1.42286266"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.8082036"
                        y3="0.89556697"
                        z3="2.33003058"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.26588295"
                        y3="2.00397959"
                        z3="0.48853305"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.24680499"
                        y3="0.61643624"
                        z3="1.62640057"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.66514048"
                        y3="0.34975714"
                        z3="-0.09390799"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.55039248"
                        y3="-1.73404276"
                        z3="-1.56120892"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.33458111"
                        y3="3.16260553"
                        z3="-1.9408449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,17-19H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,10,12,13,6,7,8,15,17,5,16,18,14,4,2,1,3/E:(1,2)(4,5)(8,9)/CRV:15.3,20.1/rA:51OOO1NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;;s4s13;s1s14;s2s14;s3s4s16;s14;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s4;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289775</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H31NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.15833"
                        y3="-1.47022"
                        z3="-0.80905"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.41102"
                        y3="2.76536"
                        z3="-1.03868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.55872"
                        y3="-1.63013"
                        z3="-1.34396"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.92501"
                        y3="-1.29525"
                        z3="0.87346"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.35294"
                        y3="0.12715"
                        z3="0.41389"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.75693"
                        y3="-0.55355"
                        z3="-0.9211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.1974"
                        y3="1.41134"
                        z3="0.62989"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.83879"
                        y3="0.45188"
                        z3="0.48485"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.27749"
                        y3="-0.83345"
                        z3="-0.9968"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.71793"
                        y3="1.13605"
                        z3="0.55953"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.1034"
                        y3="0.45557"
                        z3="-0.77538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.90749"
                        y3="-0.78242"
                        z3="0.4844"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.42169"
                        y3="-0.40007"
                        z3="0.66864"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.52786"
                        y3="0.70183"
                        z3="0.25333"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.50379"
                        y3="-1.63862"
                        z3="0.67476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.29214"
                        y3="-0.85542"
                        z3="0.19471"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.20511"
                        y3="1.30777"
                        z3="-1.13302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.84052"
                        y3="-1.27847"
                        z3="-0.14751"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6463"
                        y3="1.36782"
                        z3="1.3399"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.02414"
                        y3="0.93241"
                        z3="0.58942"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.59391"
                        y3="-0.57887"
                        z3="1.24119"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.46539"
                        y3="0.11384"
                        z3="-1.76058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.19907"
                        y3="-1.50023"
                        z3="-1.05729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.92454"
                        y3="2.15266"
                        z3="-0.15155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.93828"
                        y3="1.8688"
                        z3="1.60602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.57051"
                        y3="1.1129"
                        z3="-0.36658"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64559"
                        y3="1.03999"
                        z3="1.40717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.53046"
                        y3="-1.28833"
                        z3="-1.97445"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.55007"
                        y3="-1.57664"
                        z3="-0.21845"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.0083"
                        y3="0.47358"
                        z3="1.40163"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.28211"
                        y3="2.08067"
                        z3="0.68641"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.91177"
                        y3="1.1595"
                        z3="-1.61194"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.18655"
                        y3="0.2253"
                        z3="-0.79099"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02128"
                        y3="-1.34332"
                        z3="-0.46428"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.21651"
                        y3="-1.47217"
                        z3="1.29826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30085"
                        y3="0.1617"
                        z3="1.61837"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.10421"
                        y3="0.27808"
                        z3="-0.1475"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.43857"
                        y3="-2.16598"
                        z3="-0.29258"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.19222"
                        y3="-2.34159"
                        z3="1.47176"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.57897"
                        y3="-1.27237"
                        z3="1.1819"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.88138"
                        y3="0.85961"
                        z3="-1.88862"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.15374"
                        y3="1.08727"
                        z3="-1.41465"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.22607"
                        y3="-0.98362"
                        z3="1.79881"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.56998"
                        y3="1.32391"
                        z3="1.09151"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.92068"
                        y3="2.43228"
                        z3="1.42286"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.8082"
                        y3="0.89557"
                        z3="2.33003"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.26588"
                        y3="2.00398"
                        z3="0.48853"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.24681"
                        y3="0.61644"
                        z3="1.6264"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.66514"
                        y3="0.34976"
                        z3="-0.09391"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.55039"
                        y3="-1.73404"
                        z3="-1.56121"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.33458"
                        y3="3.16261"
                        z3="-1.94085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C16H31NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,17-19H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,10,12,13,6,7,8,15,17,5,16,18,14,4,2,1,3/E:(1,2)(4,5)(8,9)/CRV:15.3,20.1/rA:51OOO1NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;;s4s13;s1s14;s2s14;s3s4s16;s14;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s4;s19;s19;s19;s20;s20;s20;s1;s2;/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-29090.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=000289775-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=3GB</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">000289775</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 14 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="51">15.9949146 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 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="51">0 0 0 2 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000493 0.000094 0.066244 0.024204</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.763501e-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">1587.3437316324</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C16H31NO3</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="-5.106051"
                                 y3="-1.576973"
                                 z3="0.670299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.371032"
                                 y3="2.625986"
                                 z3="1.258692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.50642"
                                 y3="-1.774394"
                                 z3="1.192385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.871939"
                                 y3="-1.251096"
                                 z3="-0.988052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.401564"
                                 y3="0.144705"
                                 z3="-0.403248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.806458"
                                 y3="-0.645528"
                                 z3="0.869687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.242516"
                                 y3="1.444917"
                                 z3="-0.508815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.886544"
                                 y3="0.470065"
                                 z3="-0.447977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.32775"
                                 y3="-0.926602"
                                 z3="0.922941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.763768"
                                 y3="1.168883"
                                 z3="-0.460485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.150141"
                                 y3="0.37883"
                                 z3="0.812367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.958775"
                                 y3="-0.762422"
                                 z3="-0.553045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.472027"
                                 y3="-0.369972"
                                 z3="-0.705742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.480971"
                                 y3="0.679011"
                                 z3="-0.203607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.449902"
                                 y3="-1.606119"
                                 z3="-0.817707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.240845"
                                 y3="-0.876942"
                                 z3="-0.276882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.161028"
                                 y3="1.166216"
                                 z3="1.229424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.788288"
                                 y3="-1.323421"
                                 z3="0.029743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.600474"
                                 y3="1.437115"
                                 z3="-1.228952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.977638"
                                 y3="0.933075"
                                 z3="-0.520471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.645193"
                                 y3="-0.48802"
                                 z3="-1.28714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.512357"
                                 y3="-0.052471"
                                 z3="1.762394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.251194"
                                 y3="-1.601884"
                                 z3="0.924615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.966934"
                                 y3="2.116603"
                                 z3="0.332339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.982844"
                                 y3="1.982713"
                                 z3="-1.442945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.615718"
                                 y3="1.055823"
                                 z3="0.45611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.692382"
                                 y3="1.133657"
                                 z3="-1.317355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.581262"
                                 y3="-1.461971"
                                 z3="1.858802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.603051"
                                 y3="-1.600418"
                                 z3="0.084713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.056686"
                                 y3="0.580953"
                                 z3="-1.355387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.325351"
                                 y3="2.122421"
                                 z3="-0.506313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.955852"
                                 y3="1.008819"
                                 z3="1.705362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.233938"
                                 y3="0.151079"
                                 z3="0.809511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.073426"
                                 y3="-1.40136"
                                 z3="0.34482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.270393"
                                 y3="-1.379879"
                                 z3="-1.422104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.350322"
                                 y3="0.269906"
                                 z3="-1.604588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.151977"
                                 y3="0.235711"
                                 z3="0.164589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.38393"
                                 y3="-2.213348"
                                 z3="0.101537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.135707"
                                 y3="-2.238162"
                                 z3="-1.671076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.525712"
                                 y3="-1.209551"
                                 z3="-1.296137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.836598"
                                 y3="0.653774"
                                 z3="1.94365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.109249"
                                 y3="0.92558"
                                 z3="1.492425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.173175"
                                 y3="-0.863034"
                                 z3="-1.883979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.524219"
                                 y3="1.375308"
                                 z3="-0.98408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.877822"
                                 y3="2.50401"
                                 z3="-1.221715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.760255"
                                 y3="1.049997"
                                 z3="-2.255695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.222521"
                                 y3="1.991573"
                                 z3="-0.329413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.198594"
                                 y3="0.705477"
                                 z3="-1.580721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.617503"
                                 y3="0.292848"
                                 z3="0.110384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.497951"
                                 y3="-1.901882"
                                 z3="1.398023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.296426"
                                 y3="2.94558"
                                 z3="2.191349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C16H31NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,17-19H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,10,12,13,6,7,8,15,17,5,16,18,14,4,2,1,3/E:(1,2)(4,5)(8,9)/CRV:15.3,20.1/rA:51OOO1NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;;s4s13;s1s14;s2s14;s3s4s16;s14;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s4;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7237376 0.0876683 0.0838985</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= 16653 NPrTT= 82323 LenC2= 13109 LenP2D= 40098.</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= 262 RedAO= T EigKep= 1.35D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 248 248 248 249 249 MxSgAt= 51 MxSgA2= 51.</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">-906.997363558706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.992147395031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005216163675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.366105818746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373958423716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.144193146234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.221912672512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.506593264820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362400118586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.540251645401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033658380581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542285936939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002034291538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542397505532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111568593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542406226261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008720729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542255546003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000150680258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542257101301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001555298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542256539191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000562110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542257289390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000750199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542257337315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542257337849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542257337969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-907.542257337959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-907.542257338</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.028364354874e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.289611326713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.891888902255e+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=      228172 IEndB=      228172 NGot=   402653184 MDV=   402510559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402510559 LenY=   402441474</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 402652408 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.88D+02 5.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.39D+01 1.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 6.38D-02 2.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.21D-05 3.02D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.26D-09 3.80D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 8.46D-14 5.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 678 with 156 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 189.11 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">230.664 -2.441 168.771 -1.876 -5.871 167.907</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">295.761 -5.370 274.603 -10.304 -14.798 314.917</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">PT5484.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T04:24:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.75391 -18.74678 -18.74622 -14.04053 -10.00793 -9.95817 -9.94053 -9.93406 -9.91659 -9.90318 -9.89715 -9.89556 -9.89075 -9.88632 -9.88631 -9.88558 -9.88552 -9.88518 -9.88314 -9.86700 -0.96313 -0.91923 -0.91324 -0.85673 -0.75315 -0.73912 -0.72478 -0.68861 -0.66191 -0.65272 -0.61951 -0.61315 -0.60582 -0.57958 -0.54517 -0.54390 -0.53284 -0.51178 -0.49360 -0.48833 -0.47545 -0.45693 -0.43529 -0.42891 -0.42000 -0.41906 -0.40375 -0.39357 -0.39267 -0.38497 -0.38202 -0.37564 -0.37373 -0.36056 -0.35532 -0.34724 -0.34038 -0.33364 -0.32813 -0.32493 -0.32404 -0.31272 -0.30970 -0.30365 -0.29827 -0.29588 -0.29315 -0.29217 -0.28909 -0.28040 -0.26882 -0.26710 -0.26595 -0.25277 -0.24876 -0.22789 -0.22160 -0.21501 -0.20467</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.03591 0.03714 0.04375 0.05885 0.07674 0.08302 0.09176 0.09642 0.10073 0.10852 0.10921 0.11059 0.11454 0.11712 0.12069 0.12270 0.13215 0.13566 0.13748 0.14442 0.14750 0.14996 0.15499 0.15957 0.16323 0.16778 0.17011 0.17651 0.17755 0.18233 0.18617 0.18866 0.19230 0.19364 0.19571 0.19985 0.20276 0.20467 0.20897 0.21202 0.21562 0.21826 0.22230 0.22767 0.22857 0.24151 0.24440 0.25303 0.25831 0.26118 0.27132 0.27560 0.28699 0.29513 0.29696 0.30216 0.30604 0.30794 0.31799 0.32081 0.32632 0.33800 0.34626 0.34860 0.35367 0.35802 0.36415 0.36976 0.37515 0.37743 0.38714 0.38935 0.39262 0.39724 0.41152 0.41947 0.42671 0.43156 0.43881 0.44898 0.46209 0.47446 0.47771 0.48280 0.49236 0.50290 0.51095 0.51552 0.52118 0.52416 0.53596 0.54563 0.56406 0.56768 0.59611 0.60087 0.62074 0.63729 0.65305 0.67655 0.69836 0.70557 0.71630 0.74992 0.78083 0.78776 0.80787 0.81334 0.82267 0.82715 0.84529 0.84767 0.87752 0.88168 0.88859 0.90929 0.93591 0.94405 0.94751 0.96071 0.96961 0.97981 0.99295 0.99457 1.00475 1.00537 1.01413 1.03491 1.04198 1.05116 1.06575 1.06908 1.08054 1.09010 1.10861 1.11621 1.12208 1.13397 1.15051 1.15684 1.16806 1.17286 1.17884 1.18423 1.19930 1.20642 1.22211 1.22973 1.25063 1.26529 1.28004 1.29248 1.31418 1.32650 1.35631 1.40367 1.42843 1.44296 1.50072 1.58468 1.67420 1.71169 1.73963 22.41980 22.46449 22.52708 22.53650 22.58051 22.60627 22.61368 22.61981 22.64190 22.66092 22.66770 22.67514 22.68298 22.68798 22.69461 22.70370 31.49328 41.49044 41.54023 41.56205</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N 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="51">-0.462963 -0.474681 -0.295261 -0.343046 0.037497 -0.450748 -0.450702 -0.448015 -0.403880 -0.402666 -0.382980 -0.381919 -0.361244 0.350265 -0.397066 -0.237159 -0.409729 0.148853 -0.769247 -0.730424 0.187218 0.187649 0.206106 0.191162 0.195901 0.202528 0.190335 0.197506 0.189360 0.191158 0.196381 0.188103 0.198790 0.214874 0.188388 0.185737 0.220906 0.254386 0.221048 0.226776 0.221676 0.216416 0.311293 0.223243 0.266145 0.188801 0.245648 0.193483 0.250825 0.366350 0.346921</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N 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="20">-0.096613 -0.127760 -0.295261 -0.031753 0.224715 -0.056993 -0.063639 -0.055152 -0.017013 -0.015126 0.003913 0.021343 0.045399 0.350265 0.078369 -0.010383 0.028363 0.148853 -0.091059 -0.040468</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">1.36814848e+00 3.76977222e-01 -7.81382788e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30663812e+02 -2.44059619e+00 1.68770679e+02 -1.87633541e+00 -5.87087746e+00 1.67907285e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-26.9814 -2.7220 -0.0011 -0.0010 0.0008 4.9865 8.8387 19.6924 23.4304</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">-20.3633 19.6710 23.3784 40.9316 50.0191 66.8563 78.0209 101.8862 108.3957 110.2080 147.2544 170.4061 189.4934 192.3525 217.3907 219.3998 230.6344 237.3275 241.0605 268.4406 285.3615 308.3776 315.5370 328.8211 349.1474 359.6313 375.4918 400.7316 422.9560 433.5214 443.5281 453.5979 517.4191 536.3798 552.3940 579.9696 601.2286 659.4724 715.8532 732.5662 760.3182 766.3460 781.0898 789.3411 841.0395 849.5864 875.5277 887.5599 905.7914 911.8562 928.6981 941.5689 952.8126 954.1847 960.3632 981.1056 991.7590 1006.6106 1025.3040 1034.2864 1036.5949 1051.5182 1057.7579 1064.5191 1075.2077 1091.1471 1102.5514 1115.9266 1145.4456 1153.3339 1166.6739 1169.3162 1186.6459 1191.3382 1218.8419 1231.0433 1237.4769 1244.7121 1249.7127 1256.1953 1259.3706 1270.8313 1279.6590 1285.7503 1290.6468 1298.4712 1312.0729 1321.2808 1322.5347 1334.3590 1338.1620 1339.6821 1341.7867 1355.3722 1359.5411 1362.2340 1366.9083 1379.9419 1382.3826 1408.0942 1454.1410 1456.4346 1458.8253 1461.5615 1462.7640 1463.6329 1466.3878 1467.9303 1468.9506 1475.1893 1476.7184 1482.7360 1486.4480 1498.5191 1509.8151 1603.3091 2928.4401 2945.8614 2949.3677 2951.5930 2957.7139 2959.3809 2963.0840 2963.6615 2965.5942 2965.7345 2967.5983 2978.5150 2983.6017 2992.6343 2994.9454 3012.2842 3016.2451 3018.6209 3023.6530 3025.3072 3027.3050 3039.4600 3041.7108 3057.4933 3079.1113 3079.5389 3097.6548 3105.9314 3374.7692 3546.8267 3585.3379</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">3.0244 4.5527 4.4964 3.2993 3.8424 3.5974 3.5159 2.4808 2.3528 3.5364 2.7888 3.5042 3.4480 3.7626 1.1672 1.7700 2.9061 1.6848 1.3758 1.5127 2.2381 2.7089 1.8637 2.9782 4.6532 3.1083 2.7134 2.4478 2.5005 2.8476 2.8335 2.2773 2.4709 1.2581 1.8766 3.4437 1.3974 3.3968 2.2499 1.2511 2.8476 2.2420 1.4870 1.6813 1.8676 2.1568 2.2172 1.5633 1.6883 1.9610 1.6977 1.9151 1.2776 2.5326 2.1372 5.5666 4.0946 2.3164 1.7690 1.8038 2.9048 1.8324 1.1070 2.5312 2.8709 1.5436 2.4623 2.5553 1.3839 2.0771 1.5484 1.5366 1.5132 1.8476 1.6504 1.3622 1.4370 1.3069 1.5194 1.3192 1.3242 1.3126 1.6591 1.1167 1.2205 1.1374 1.2568 1.2966 1.5866 1.3824 1.5406 1.4653 1.5326 1.5331 1.5256 1.3698 1.1953 1.2865 1.2682 1.3391 1.0852 1.0820 1.0898 1.0886 1.0528 1.0787 1.0908 1.0851 1.0675 1.0965 1.0524 1.1064 1.0631 1.0635 1.8924 5.9149 1.0811 1.0592 1.0562 1.0615 1.0623 1.0607 1.0620 1.0619 1.0637 1.0421 1.0623 1.0780 1.0422 1.0860 1.0764 1.0978 1.1052 1.0969 1.0990 1.0953 1.1007 1.1036 1.1018 1.0971 1.0968 1.1011 1.0964 1.1004 1.0643 1.0774 1.0667</array>
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                        x3="1.925007"
                        y3="-1.295246"
                        z3="0.873463"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.352944"
                        y3="0.127151"
                        z3="0.413891"/>
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                        id="a6"
                        x3="-4.756933"
                        y3="-0.553553"
                        z3="-0.921102"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.197401"
                        y3="1.411338"
                        z3="0.629887"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.83879"
                        y3="0.45188"
                        z3="0.484846"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.277491"
                        y3="-0.83345"
                        z3="-0.996795"/>
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                        id="a10"
                        x3="-6.717928"
                        y3="1.136046"
                        z3="0.559527"/>
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                        id="a11"
                        x3="-7.103396"
                        y3="0.455566"
                        z3="-0.775382"/>
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                        id="a12"
                        x3="-1.907491"
                        y3="-0.782422"
                        z3="0.484398"/>
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                        id="a13"
                        x3="-0.421686"
                        y3="-0.400073"
                        z3="0.668639"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.527863"
                        y3="0.701825"
                        z3="0.253331"/>
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                        id="a15"
                        x3="0.503791"
                        y3="-1.638623"
                        z3="0.674757"/>
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                        id="a16"
                        x3="4.292139"
                        y3="-0.855421"
                        z3="0.194707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.20511"
                        y3="1.307767"
                        z3="-1.133022"/>
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                        id="a18"
                        x3="2.840519"
                        y3="-1.278467"
                        z3="-0.147512"/>
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                        id="a19"
                        x3="3.646304"
                        y3="1.367819"
                        z3="1.339901"/>
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                        id="a20"
                        x3="6.024139"
                        y3="0.932406"
                        z3="0.589417"/>
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                        x3="-4.593914"
                        y3="-0.578874"
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                        y3="0.113838"
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                        id="a23"
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                        y3="-1.500227"
                        z3="-1.057287"/>
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                        y3="2.152655"
                        z3="-0.151551"/>
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                        id="a25"
                        x3="-4.938276"
                        y3="1.868802"
                        z3="1.606019"/>
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                        x3="-2.570513"
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                        z3="-0.366575"/>
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                        x3="-2.645591"
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                        x3="-6.550065"
                        y3="-1.576641"
                        z3="-0.218453"/>
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                        id="a30"
                        x3="-7.0083"
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                        z3="1.401629"/>
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                        id="a31"
                        x3="-7.282114"
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                        z3="-1.611944"/>
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                        id="a33"
                        x3="-8.186552"
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                        z3="-0.790989"/>
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                        z3="-0.464281"/>
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                        x3="-2.216507"
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                        z3="1.61837"/>
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                        id="a37"
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                        y3="0.278077"
                        z3="-0.147497"/>
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                        id="a38"
                        x3="0.438573"
                        y3="-2.165978"
                        z3="-0.292575"/>
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                        id="a39"
                        x3="0.192222"
                        y3="-2.341585"
                        z3="1.471755"/>
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                        id="a40"
                        x3="4.578966"
                        y3="-1.272369"
                        z3="1.181897"/>
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                        id="a41"
                        x3="4.881376"
                        y3="0.859607"
                        z3="-1.88862"/>
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                        id="a42"
                        x3="3.153737"
                        y3="1.087273"
                        z3="-1.414647"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.226073"
                        y3="-0.983622"
                        z3="1.798811"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.569977"
                        y3="1.323905"
                        z3="1.091509"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.920676"
                        y3="2.43228"
                        z3="1.422863"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.808204"
                        y3="0.895567"
                        z3="2.330031"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.265883"
                        y3="2.00398"
                        z3="0.488533"/>
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                        id="a48"
                        x3="6.246805"
                        y3="0.616436"
                        z3="1.626401"/>
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                        id="a49"
                        x3="6.66514"
                        y3="0.349757"
                        z3="-0.093908"/>
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                        id="a50"
                        x3="4.550392"
                        y3="-1.734043"
                        z3="-1.561209"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.334581"
                        y3="3.162606"
                        z3="-1.940845"/>
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,17-19H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,10,12,13,6,7,8,15,17,5,16,18,14,4,2,1,3/E:(1,2)(4,5)(8,9)/CRV:15.3,20.1/rA:51OOO1NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s12;;s4s13;s1s14;s2s14;s3s4s16;s14;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s4;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
