<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="-1.64753"
                        y3="-2.31187"
                        z3="-0.07717"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.53593"
                        y3="0.16346"
                        z3="1.16204"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.51129"
                        y3="-2.95759"
                        z3="0.06188"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.74025"
                        y3="1.35247"
                        z3="-0.74811"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.40792"
                        y3="0.11969"
                        z3="1.28869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.38534"
                        y3="1.57375"
                        z3="-0.12801"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12301"
                        y3="-0.67054"
                        z3="0.84335"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54047"
                        y3="0.29789"
                        z3="-0.19725"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.73381"
                        y3="0.86188"
                        z3="-0.01248"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88976"
                        y3="1.29496"
                        z3="2.12537"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.27621"
                        y3="2.15144"
                        z3="1.28667"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.49884"
                        y3="-2.01573"
                        z3="0.24073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.99066"
                        y3="0.59415"
                        z3="0.14788"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.81491"
                        y3="0.82985"
                        z3="-0.79185"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9408"
                        y3="1.6528"
                        z3="-2.03589"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9677"
                        y3="-0.06766"
                        z3="-0.46955"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.18165"
                        y3="-4.2723"
                        z3="-0.53562"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.92362"
                        y3="-2.7673"
                        z3="0.44346"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.15303"
                        y3="1.66662"
                        z3="-0.43591"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.21744"
                        y3="1.8703"
                        z3="-2.02791"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.19192"
                        y3="-0.50141"
                        z3="1.73182"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.23494"
                        y3="2.28077"
                        z3="-0.95075"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.55568"
                        y3="-0.81857"
                        z3="1.72172"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.47881"
                        y3="-0.14096"
                        z3="-1.21877"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.01816"
                        y3="1.34437"
                        z3="3.18691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.22345"
                        y3="3.07526"
                        z3="1.49055"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.99181"
                        y3="1.00696"
                        z3="-2.92399"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86104"
                        y3="2.25341"
                        z3="-2.01585"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.10438"
                        y3="2.34609"
                        z3="-2.17814"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.46349"
                        y3="0.22683"
                        z3="0.46354"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.72763"
                        y3="-0.09197"
                        z3="-1.2567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.60588"
                        y3="-1.10787"
                        z3="-0.33265"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.88572"
                        y3="-4.2957"
                        z3="-0.83755"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.34329"
                        y3="-5.08511"
                        z3="0.19036"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.79618"
                        y3="-4.45979"
                        z3="-1.42949"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54002"
                        y3="-2.51507"
                        z3="-0.43551"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.33296"
                        y3="-3.68121"
                        z3="0.90419"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.04594"
                        y3="-1.94637"
                        z3="1.18273"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.43517"
                        y3="1.21263"
                        z3="0.53734"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.30494"
                        y3="2.75472"
                        z3="-0.35557"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.82575"
                        y3="1.26065"
                        z3="-1.20746"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.25923"
                        y3="2.40655"
                        z3="-1.88003"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.05224"
                        y3="1.0495"
                        z3="-2.7478"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.92333"
                        y3="2.58184"
                        z3="-2.48672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-25033.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=000299892.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000299892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">12 13 12 17 18 13 19 20 7 9 10 21 8 9 11 22 8 12 23 13 24 14 11 25 26 15 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2281 1.2294 1.3926 1.4813 1.4753 1.3927 1.4806 1.4763 1.5728 1.533 1.5329 1.094 1.5779 1.5292 1.532 1.0952 1.5687 1.5212 1.1198 1.5198 1.1135 1.3331 1.3466 1.0704 1.0699 1.4969 1.4961 1.0993 1.0991 1.0957 1.0969 1.0944 1.1098 1.1095 1.1017 1.1008 1.1028 1.1023 1.1115 1.1104 1.1016 1.1012 1.108 1.1042 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 17 13 13 19 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 6 5 5 11 6 6 10 1 1 3 2 2 4 9 9 15 14 14 14 27 27 28 14 14 14 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 18 18 19 20 20 9 10 21 10 21 21 9 11 22 11 22 22 8 12 23 12 23 23 7 13 24 13 24 24 6 14 14 11 25 25 10 26 26 3 7 7 4 8 8 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">119.384 125.024 115.5856 119.5669 123.9244 116.5064 100.1713 105.2844 114.5135 99.4357 117.7959 117.1577 98.2969 107.6758 114.1084 99.7062 118.5802 116.1353 102.8955 110.7709 109.8422 112.8073 110.217 110.095 102.8209 113.0958 109.0528 111.9169 109.9876 109.7541 95.8566 131.0696 133.0095 107.5599 122.4206 130.0115 107.6276 122.3334 130.037 118.8224 123.1533 118.0179 118.8653 122.8367 118.2675 122.742 120.8859 116.3618 110.6298 110.836 113.0522 107.2731 107.5948 107.2026 111.7451 113.1676 109.7331 107.6951 107.1015 107.1141 110.0343 110.8762 110.7616 107.7523 108.209 109.1172 111.0046 110.8955 111.8797 108.373 107.4383 107.0668 109.9086 110.8883 110.9135 107.752 107.9484 109.3302 111.1212 110.9424 111.129 108.5059 107.2749 107.7147</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">17 17 18 18 12 12 12 18 18 18 12 12 12 17 17 17 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 9 9 9 10 10 10 21 21 21 7 7 10 10 21 21 7 7 9 9 21 21 9 9 9 11 11 11 22 22 22 8 8 11 11 22 22 8 8 9 9 22 22 5 5 5 12 12 12 23 23 23 5 5 8 8 23 23 6 6 7 7 24 24 5 5 6 6 5 5 25 25 9 9 9 16 16 16 9 9 9 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">1 7 1 7 33 34 35 33 34 35 36 37 38 36 37 38 2 8 2 8 39 40 41 39 40 41 42 43 44 42 43 44 8 12 23 8 12 23 8 12 23 6 14 6 14 6 14 11 25 11 25 11 25 7 13 24 7 13 24 7 13 24 5 14 5 14 5 14 10 26 10 26 10 26 6 13 24 6 13 24 6 13 24 1 3 1 3 1 3 2 4 2 4 2 4 15 16 15 16 6 26 6 26 27 28 29 27 28 29 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">1.5305 -179.3603 -177.5087 1.6005 3.9636 -115.1416 123.564 -176.9087 63.9861 -57.3083 -101.1148 138.3552 18.8931 79.8134 -40.7167 -160.1787 -2.4005 179.5538 177.0229 -1.0227 0.4176 -118.6146 119.7094 -179.0478 61.92 -59.756 50.8288 -69.9795 170.2069 -129.7315 109.4602 -10.3535 32.2547 -88.5519 149.6101 -70.5539 168.6395 46.8016 159.3051 38.4985 -83.3394 -57.5127 119.8084 50.0236 -132.6554 177.6609 -5.0181 70.3976 -108.6688 -32.958 147.9757 -161.0224 19.9112 -39.6904 -160.5684 77.0193 63.3297 -57.5483 -179.9606 -166.1962 72.9258 -49.4865 59.8992 -117.3388 -49.7489 133.0132 -176.7677 5.9943 -69.9338 109.6058 32.0808 -148.3796 160.7287 -19.7317 4.5072 126.1893 -111.5341 123.9096 -114.4083 7.8683 -112.5826 9.0994 131.376 12.7126 -166.3553 -102.0226 78.9096 134.4022 -44.6657 112.4078 -69.6293 -3.1621 174.8009 -125.572 52.391 179.5423 -1.6716 -4.1033 174.6828 0.6076 -178.8843 179.5787 0.0867 115.0659 -126.0688 -5.68 -63.7714 55.0938 175.4827 65.75 -172.4722 -52.8974 -115.3895 6.3883 125.9631</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 71368 LenC2= 13035 LenP2D= 41805.</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= 248 RedAO= T EigKep= 9.88D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 22 out of a maximum of 254</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="126">0.00052 0.00071 0.00341 0.00580 0.00609 0.00640 0.00687 0.00775 0.00864 0.00926 0.00991 0.01037 0.01217 0.01484 0.01577 0.02149 0.02231 0.02573 0.02804 0.03007 0.03527 0.03728 0.03882 0.04357 0.04661 0.04701 0.04904 0.05193 0.05302 0.05384 0.05787 0.06056 0.06906 0.07053 0.07184 0.07225 0.07291 0.07340 0.07373 0.07389 0.07404 0.07454 0.07517 0.07536 0.10583 0.10921 0.11759 0.13164 0.13777 0.14929 0.15773 0.15805 0.15886 0.15908 0.15984 0.15994 0.16001 0.16001 0.16005 0.16010 0.16015 0.16028 0.16053 0.16117 0.16134 0.16222 0.16287 0.16358 0.16464 0.16835 0.22568 0.23509 0.24230 0.24542 0.24927 0.25012 0.25096 0.25166 0.25186 0.25530 0.25844 0.26354 0.26847 0.28014 0.28881 0.29592 0.30215 0.30894 0.31993 0.32316 0.32420 0.32583 0.32635 0.32709 0.32851 0.33042 0.33256 0.33334 0.33393 0.33476 0.33497 0.33527 0.33543 0.33572 0.33634 0.33768 0.33809 0.34141 0.34216 0.34245 0.34371 0.34572 0.34624 0.34669 0.35377 0.35794 0.37197 0.37277 0.44576 0.46052 0.49791 0.57574 0.59753 0.65362 0.79498 0.91662</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.54237907D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154629 0.00000163 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">2.41308 2.41464 2.63574 2.78589 2.78504 2.63321 2.78639 2.77856 3.01249 2.90260 2.90051 2.07259 3.04062 2.90079 2.89756 2.07678 2.98115 2.90359 2.08191 2.90074 2.08947 2.56080 2.58092 2.06551 2.06489 2.87418 2.86852 2.09486 2.09464 2.08473 2.09525 2.09317 2.07882 2.07921 2.09316 2.09244 2.09290 2.09600 2.07791 2.07852 2.09227 2.09241 2.07520 2.09201 2.09503 2.06895 2.20554 2.00763 2.07627 2.19748 2.00925 1.76912 1.81359 1.98249 1.74392 2.06670 2.04652 1.70748 1.87683 1.98211 1.75434 2.07060 2.03193 1.78693 1.94493 1.90892 1.97752 1.89274 1.94558 1.79030 1.98314 1.86705 1.98060 1.90478 1.92987 1.67168 2.31205 2.29915 1.87545 2.17670 2.22485 1.86996 2.18103 2.22850 2.10867 2.10708 2.06740 2.10285 2.12163 2.05853 2.14164 2.13703 2.00441 1.93060 1.93070 1.96916 1.85979 1.88836 1.88105 1.93803 1.92101 1.95801 1.87076 1.90372 1.86899 1.89168 1.92701 1.92944 1.91108 1.91229 1.89234 1.90851 1.93181 1.95910 1.88068 1.88032 1.90109 1.88989 1.92852 1.92975 1.91083 1.91002 1.89477 1.94748 1.91320 1.93992 1.88580 1.89249 1.88301 -0.02961 3.10173 -3.11894 0.01240 0.01292 -2.08024 2.10903 3.10808 1.01492 -1.07900 -2.31457 1.89937 -0.22885 0.87768 -1.19156 2.96340 -0.03662 3.08531 3.12684 -0.03442 -0.00982 -2.10247 2.08258 3.11221 1.01956 -1.07858 -0.19778 -2.28608 1.91704 2.96494 0.87664 -1.20342 0.52353 -1.59568 2.52843 -1.28015 2.88383 0.72475 2.75968 0.64048 -1.51861 -0.99216 2.12457 0.86669 -2.29977 3.11034 -0.05612 1.24406 -1.78570 -0.57877 2.67466 -2.83560 0.41783 -0.72962 -2.87460 1.27381 1.08012 -1.06487 3.08355 -2.92873 1.20947 -0.92530 1.05291 -2.06410 -0.85932 2.30685 -3.09505 0.07112 -1.22917 1.82605 0.54706 -2.68091 2.80785 -0.42012 0.12543 2.27212 -1.85037 2.22211 -1.91438 0.24631 -1.89125 0.25545 2.41614 0.48058 -2.65076 -1.52364 1.62820 2.61873 -0.51261 1.83978 -1.28193 -0.19681 2.96467 -2.34376 0.81772 3.13321 -0.02462 -0.04154 3.08382 0.02021 -3.03193 3.04595 -0.00619 2.09022 -2.13640 -0.02776 -1.03627 1.02030 3.12894 2.08281 -2.13169 -0.05253 -1.07384 0.99484 3.07400</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000068 0.000010 0.007758 0.001546</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.872831e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">12 13 12 17 18 13 19 20 7 9 10 21 8 9 11 22 8 12 23 13 24 14 11 25 26 15 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2769 1.2778 1.3948 1.4742 1.4738 1.3934 1.4745 1.4704 1.5941 1.536 1.5349 1.0968 1.609 1.535 1.5333 1.099 1.5776 1.5365 1.1017 1.535 1.1057 1.3551 1.3658 1.093 1.0927 1.521 1.518 1.1086 1.1084 1.1032 1.1088 1.1077 1.1001 1.1003 1.1077 1.1073 1.1075 1.1092 1.0996 1.0999 1.1072 1.1073 1.0982 1.107 1.1086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 17 13 13 19 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 6 5 5 11 6 6 10 1 1 3 2 2 4 9 9 15 14 14 14 27 27 28 14 14 14 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 4 4 4 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 18 18 19 20 20 9 10 21 10 21 21 9 11 22 11 22 22 8 12 23 12 23 23 7 13 24 13 24 24 6 14 14 11 25 25 10 26 26 3 7 7 4 8 8 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">118.542 126.3683 115.0286 118.9613 125.9065 115.1214 101.3629 103.9111 113.588 99.9191 118.4132 117.2572 97.8316 107.5343 113.5664 100.5165 118.6369 116.4208 102.3837 111.4362 109.3733 113.3033 108.4458 111.4734 102.5764 113.6257 106.9741 113.48 109.1359 110.5736 95.7804 132.4706 131.7316 107.4554 124.7155 127.4745 107.1408 124.9639 127.6836 120.8176 120.7266 118.4531 120.4845 121.5604 117.9451 122.707 122.4431 114.844 110.6153 110.6212 112.8245 106.5583 108.1952 107.7764 111.0409 110.0659 112.1855 107.1868 109.0754 107.0854 108.3853 110.4094 110.5485 109.4967 109.5663 108.4232 109.3497 110.6848 112.2484 107.7548 107.7345 108.9245 108.2827 110.4959 110.5668 109.4826 109.436 108.5624 111.5822 109.6183 111.149 108.0486 108.4315 107.8884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">17 17 18 18 12 12 12 18 18 18 12 12 12 17 17 17 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 9 9 9 10 10 10 21 21 21 7 7 10 10 21 21 7 7 9 9 21 21 9 9 9 11 11 11 22 22 22 8 8 11 11 22 22 8 8 9 9 22 22 5 5 5 12 12 12 23 23 23 5 5 8 8 23 23 6 6 7 7 24 24 5 5 6 6 5 5 25 25 9 9 9 16 16 16 9 9 9 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">1 7 1 7 33 34 35 33 34 35 36 37 38 36 37 38 2 8 2 8 39 40 41 39 40 41 42 43 44 42 43 44 8 12 23 8 12 23 8 12 23 6 14 6 14 6 14 11 25 11 25 11 25 7 13 24 7 13 24 7 13 24 5 14 5 14 5 14 10 26 10 26 10 26 6 13 24 6 13 24 6 13 24 1 3 1 3 1 3 2 4 2 4 2 4 15 16 15 16 6 26 6 26 27 28 29 27 28 29 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-1.6962 177.716 -178.7019 0.7103 0.7404 -119.1888 120.8383 178.0797 58.1505 -61.8224 -132.6153 108.826 -13.1124 50.2876 -68.2711 169.7905 -2.098 176.7752 179.155 -1.9718 -0.5624 -120.4624 119.3229 178.3168 58.4167 -61.7979 -11.3321 -130.9829 109.8385 169.8786 50.2278 -68.9507 29.996 -91.4255 144.8681 -73.3473 165.2313 41.5249 158.118 36.6965 -87.0099 -56.8464 121.7289 49.6579 -131.7669 178.2094 -3.2154 71.2793 -102.313 -33.1609 153.2468 -162.4681 23.9396 -41.8039 -164.7027 72.9841 61.8863 -61.0125 176.6743 -167.8038 69.2974 -53.0158 60.3273 -118.2644 -49.2356 132.1726 -177.3334 4.0748 -70.4264 104.6247 31.3443 -153.6046 160.878 -24.0709 7.1863 130.1831 -106.0185 127.3174 -109.6858 14.1126 -108.3607 14.636 138.4344 27.5352 -151.8776 -87.298 93.2892 150.0422 -29.3706 105.4114 -73.449 -11.2766 169.863 -134.2876 46.852 179.5197 -1.4108 -2.3799 176.6896 1.1579 -173.7169 174.5201 -0.3547 119.7608 -122.4067 -1.5904 -59.3738 58.4587 179.2749 119.3361 -122.1369 -3.0097 -61.5267 57.0003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.647526"
                                 y3="-2.31187"
                                 z3="-0.07717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.535927"
                                 y3="0.163457"
                                 z3="1.162036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.511285"
                                 y3="-2.957594"
                                 z3="0.061882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.740246"
                                 y3="1.352467"
                                 z3="-0.748112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.407919"
                                 y3="0.119687"
                                 z3="1.288686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.385344"
                                 y3="1.573745"
                                 z3="-0.128011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.123009"
                                 y3="-0.670543"
                                 z3="0.843347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.54047"
                                 y3="0.297891"
                                 z3="-0.197249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.733814"
                                 y3="0.861877"
                                 z3="-0.01248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.889764"
                                 y3="1.294962"
                                 z3="2.12537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.276207"
                                 y3="2.151442"
                                 z3="1.286674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.498841"
                                 y3="-2.015729"
                                 z3="0.240733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.990661"
                                 y3="0.594154"
                                 z3="0.14788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.814907"
                                 y3="0.829849"
                                 z3="-0.79185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.940797"
                                 y3="1.652797"
                                 z3="-2.035887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.967703"
                                 y3="-0.067659"
                                 z3="-0.469545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.181648"
                                 y3="-4.272299"
                                 z3="-0.535619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.923615"
                                 y3="-2.767295"
                                 z3="0.443457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.153033"
                                 y3="1.666622"
                                 z3="-0.435912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.217438"
                                 y3="1.870298"
                                 z3="-2.02791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.191924"
                                 y3="-0.501412"
                                 z3="1.731818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.234938"
                                 y3="2.280772"
                                 z3="-0.950749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.555675"
                                 y3="-0.818565"
                                 z3="1.721717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.478809"
                                 y3="-0.140959"
                                 z3="-1.21877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.018159"
                                 y3="1.344366"
                                 z3="3.186909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.223451"
                                 y3="3.075262"
                                 z3="1.490552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.991809"
                                 y3="1.006964"
                                 z3="-2.923988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.861035"
                                 y3="2.253409"
                                 z3="-2.015849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.104379"
                                 y3="2.346093"
                                 z3="-2.17814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.463494"
                                 y3="0.226827"
                                 z3="0.463536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.72763"
                                 y3="-0.091974"
                                 z3="-1.256697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.605883"
                                 y3="-1.107875"
                                 z3="-0.33265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.885721"
                                 y3="-4.295702"
                                 z3="-0.837553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.343289"
                                 y3="-5.085109"
                                 z3="0.190361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.796179"
                                 y3="-4.459792"
                                 z3="-1.429486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.540017"
                                 y3="-2.515065"
                                 z3="-0.435514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.33296"
                                 y3="-3.68121"
                                 z3="0.904188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.045943"
                                 y3="-1.946365"
                                 z3="1.182728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.435165"
                                 y3="1.212626"
                                 z3="0.537341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.304938"
                                 y3="2.75472"
                                 z3="-0.35557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.825751"
                                 y3="1.260647"
                                 z3="-1.207456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.259227"
                                 y3="2.406547"
                                 z3="-1.880034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.052242"
                                 y3="1.049498"
                                 z3="-2.747795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.923334"
                                 y3="2.581839"
                                 z3="-2.486719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.016389 0.000000 2.257600 3.879494 0.000000 5.755873 2.259238 4.919449 0.000000 2.799186 3.946122 3.828583 4.782841 0.000000 4.085791 3.490982 4.623098 3.194183 2.273098 0.000000 2.421871 2.804828 2.498723 3.850135 1.572827 2.459509 0.000000 3.407726 2.418176 3.265912 2.500919 2.456823 1.577887 1.568728 0.000000 3.175579 4.483076 4.431067 4.560597 1.532999 1.529207 2.382319 2.350444 0.000000 4.293556 3.734123 4.930026 4.630030 1.532904 2.325916 2.468746 2.904183 2.338886 0.000000 4.864333 3.446116 5.312486 3.725279 2.325684 1.531985 2.860701 2.510904 2.339957 1.346633 0.000000 1.228104 3.848047 1.392642 4.776426 2.546494 3.610149 1.521157 2.573875 3.141638 3.829537 4.302194 0.000000 4.661762 1.229361 3.848488 1.392738 3.616200 2.584785 2.559440 1.519849 3.737527 3.563488 2.976691 3.608009 0.000000 3.426944 5.735257 5.112449 5.579854 2.610091 2.626184 3.488748 3.448925 1.333119 3.526000 3.537212 3.811522 4.902257 0.000000 4.607354 6.514549 6.129699 5.832908 3.968996 3.190075 4.650573 4.163602 2.485264 4.653047 4.288135 4.960265 5.496257 1.496903 0.000000 3.251717 6.709149 5.356816 6.862284 3.111104 3.955268 4.107168 4.531158 2.462358 4.250180 4.651436 4.041346 6.026716 1.496108 2.543213 0.000000 2.720172 5.300999 1.481255 6.183007 5.014415 5.887602 3.868722 4.596725 5.504765 6.262841 6.692894 2.481511 5.236608 5.922576 6.863471 5.907663 0.000000 3.637515 3.079057 1.475293 4.365680 4.488674 4.950000 2.957186 3.423297 5.172577 5.219757 5.453825 2.544453 3.375085 6.076102 7.024732 6.544405 2.501615 0.000000 7.042981 2.725431 5.907072 1.480584 6.024237 4.549758 5.038192 3.870529 5.956667 5.668165 4.777083 5.971389 2.483315 7.027024 7.272038 8.303928 7.145112 5.040160 0.000000 6.019457 3.631872 5.530527 1.476266 5.216096 3.236052 4.491957 2.938708 4.548765 5.218759 4.157376 5.256055 2.532594 5.285345 5.162825 6.666344 6.640999 5.263198 2.514452 0.000000 2.616594 4.808251 4.016075 5.823506 1.093981 3.320990 2.257963 3.438919 2.260751 2.253323 3.302387 2.717171 4.604687 2.920490 4.404206 2.861386 4.999470 4.871526 7.046836 6.261233 0.000000 4.883739 4.077325 5.387277 3.123225 3.325845 1.095174 3.455658 2.258503 2.267210 3.295926 2.241538 4.466452 3.000826 2.964231 2.982206 4.436239 6.579409 5.664463 4.460552 2.709781 4.332033 0.000000 3.212483 2.280133 2.707853 3.947884 2.218904 3.167042 1.119847 2.220166 3.327624 2.592147 3.114841 2.176814 2.555763 4.516205 5.696713 5.081972 4.142915 2.702361 4.875705 4.904196 2.765861 4.168097 0.000000 3.246137 3.161114 3.094278 2.750625 3.148812 2.208331 2.212458 1.113506 2.712290 3.888204 3.478851 2.569185 2.166523 3.460245 3.947017 4.509787 4.197972 3.427551 4.168949 2.778973 3.996087 2.538907 3.018530 0.000000 4.941495 4.257486 5.532798 5.441513 2.292379 3.382568 3.217675 3.870008 3.313766 1.070416 2.193800 4.498876 4.341833 4.395856 5.573981 4.905434 6.844244 5.752071 6.322176 6.159548 2.627149 4.313989 3.049920 4.884374 0.000000 5.914347 3.732838 6.206392 3.783371 3.381943 2.290181 3.817062 3.265419 3.314976 2.193561 1.069891 5.291686 3.328918 4.413939 4.946882 5.593363 7.621927 6.174337 4.597515 4.219893 4.322597 2.607927 3.914805 4.213041 2.723091 0.000000 4.574509 6.925530 6.074933 6.140868 4.587220 3.864245 5.023630 4.518283 3.174977 5.477002 5.139455 5.036568 5.867861 2.146783 1.099284 2.851574 6.606493 7.053092 7.594369 5.355796 4.958986 3.621684 6.123706 4.033694 6.430567 5.839856 0.000000 5.431378 7.442310 7.112573 6.782018 4.635785 4.013266 5.540518 5.148262 3.236498 5.186209 4.875248 5.884050 6.455788 2.149205 1.099079 2.791020 7.817879 8.044739 8.189372 6.090546 4.941657 3.779387 6.550859 5.020217 5.998083 5.445486 1.770281 0.000000 5.130245 6.119895 6.323646 5.148074 4.178615 2.784714 4.706942 3.887710 2.651471 4.593513 3.922377 5.239675 5.024839 2.173855 1.095669 3.495350 7.192142 7.017424 6.530869 4.350523 4.837739 2.237312 5.683294 3.711964 5.564807 4.405653 1.771183 1.766570 0.000000 3.829755 7.034473 5.920328 7.391145 3.166842 4.335369 4.448521 5.047905 2.842716 4.083399 4.681354 4.560392 6.472301 2.158117 3.255628 1.096891 6.543530 7.054100 8.782173 7.317319 2.701648 4.909132 5.279008 5.233716 4.531665 5.579946 3.774889 3.258426 4.127368 0.000000 3.975709 7.659946 6.115281 7.623270 4.188586 4.785812 5.093865 5.387699 3.379474 5.300112 5.596143 4.881166 6.897756 2.173557 2.616130 1.094390 6.488149 7.367966 9.090243 7.258047 3.940643 5.089971 6.108371 5.206808 5.963965 6.487832 2.645864 2.613067 3.697928 1.769351 0.000000 2.313015 6.447651 4.530804 6.819035 2.994442 4.195812 3.701978 4.380269 2.736252 4.380958 4.932758 3.287351 5.869337 2.142728 3.311294 1.109821 4.939652 5.825064 8.240708 6.756811 2.574705 4.819569 4.650020 4.290087 5.009700 5.957055 3.400686 3.767823 4.194072 1.775060 1.773199 0.000000 2.257015 5.965746 2.133341 6.712485 4.928412 5.933316 4.068038 4.852330 5.291562 6.327278 6.815388 2.551598 5.758068 5.476780 6.406558 5.245035 1.109499 3.445197 7.816627 7.004720 4.764921 6.609564 4.551699 4.389665 6.929950 7.809062 6.075120 7.289152 6.884457 5.911562 5.710278 4.220954 0.000000 3.424291 5.770551 2.138001 6.933146 5.600263 6.706162 4.486894 5.400538 6.302551 6.780117 7.345294 3.183208 5.913516 6.776848 7.819257 6.647927 1.101742 2.816691 7.777676 7.537297 5.460190 7.476141 4.538012 5.142824 7.222949 8.264170 7.611531 8.740569 8.174573 7.169132 7.262203 5.629200 1.786123 0.000000 3.523354 5.578274 2.135870 6.166524 5.763518 6.284378 4.513212 4.921315 6.060440 6.971126 7.227444 3.231122 5.427453 6.436367 7.190025 6.550335 1.100818 2.764701 7.056104 6.515223 5.881443 6.835759 4.821458 4.335602 7.634866 8.101338 6.816730 8.191491 7.435979 7.294662 7.044158 5.640616 1.790558 1.794446 0.000000 4.207757 3.118760 2.135179 3.885307 5.049850 5.036930 3.482737 3.459433 5.463362 5.730430 5.716060 3.152983 3.210823 6.323815 7.069059 6.952796 2.942753 1.102797 4.482000 4.676665 5.580626 5.564701 3.386646 3.240131 6.377913 6.350430 7.014149 8.136908 6.945359 7.574657 7.704830 6.305779 3.881750 3.438380 2.794801 0.000000 4.322317 3.858646 2.133448 5.313556 5.346853 6.005761 3.885821 4.501048 6.165920 6.053059 6.401084 3.351581 4.355216 7.051718 8.056562 7.392107 2.655292 1.102305 5.805845 6.279314 5.592018 6.751305 3.467251 4.525285 6.457339 7.102377 8.061456 9.061561 8.094387 7.852306 8.209992 6.589513 3.710953 2.537572 2.900676 1.788175 0.000000 3.919522 2.166070 2.152686 3.884906 4.026035 4.474413 2.539144 3.034381 4.858118 4.473606 4.711179 2.714423 2.743757 5.935839 6.941255 6.513331 3.440680 1.111491 4.484808 4.990443 4.510976 5.255743 1.945081 3.388597 4.922842 5.350978 7.139063 7.922208 6.851701 6.900201 7.434437 5.911224 4.265627 3.706149 3.834434 1.785003 1.780351 0.000000 7.056828 2.257898 5.745749 2.131829 5.991716 4.879591 4.941348 4.067556 6.203356 5.557291 4.862088 5.903784 2.551428 7.380841 7.824325 8.559272 7.023393 4.707066 1.110375 3.454180 6.948598 5.016494 4.536400 4.535292 6.064347 4.702825 8.196526 8.742365 7.171068 8.953400 9.427479 8.414277 7.780992 7.518332 7.020467 4.293450 5.338864 4.012995 0.000000 7.821743 3.485279 6.869978 2.137443 6.502593 4.842027 5.725080 4.498032 6.337751 5.938930 4.903856 6.796253 3.205836 7.388346 7.519200 8.741590 8.149413 6.066448 1.101584 2.817194 7.561005 4.603188 5.580364 4.875380 6.547795 4.491041 7.930570 8.348111 6.675933 9.162236 9.513305 8.803480 8.768335 8.800888 8.094064 5.558055 6.848130 5.437795 1.786702 0.000000 7.479555 3.472983 6.165987 2.137466 6.811105 5.330923 5.694340 4.506778 6.679437 6.616345 5.748406 6.417412 3.212302 7.664070 7.820444 8.923774 7.254829 5.231847 1.101202 2.801449 7.809734 5.168861 5.580029 4.567333 7.312232 5.635001 8.007814 8.780622 7.081463 9.494792 9.648787 8.801570 7.976889 7.893984 7.000726 4.480678 5.924103 4.870856 1.788625 1.797000 0.000000 5.827778 3.989437 5.753648 2.141436 4.731193 2.543179 4.335420 2.791918 3.851241 4.679428 3.528551 5.210085 2.816416 4.502076 4.269968 5.952476 6.897508 5.710400 3.317694 1.107970 5.780324 1.764063 4.885585 2.745197 5.655849 3.588992 4.595648 5.124352 3.377331 6.556907 6.517178 6.197972 7.113910 7.826263 6.896667 5.286712 6.779792 5.380267 4.166021 3.423678 3.805988 0.000000 5.667391 4.038044 5.130850 2.136322 5.397262 3.616618 4.537241 3.058701 4.674545 5.697665 4.786742 4.983467 2.931905 5.250058 5.079490 6.532855 6.059238 4.976800 3.184175 1.104191 6.362798 3.158576 5.070100 2.496156 6.688424 5.041010 5.047307 6.078815 4.391260 7.310557 7.035126 6.519322 6.391542 7.013322 5.802405 4.276760 5.982924 4.942089 4.061656 3.702048 3.179557 1.795401 0.000000 7.116676 4.394550 6.557337 2.137202 6.251050 4.186539 5.563051 4.016980 5.546995 6.121040 4.965964 6.347276 3.429560 6.234538 5.954360 7.653445 7.635630 6.180502 2.560389 1.102309 7.312206 3.524844 5.905886 3.872599 7.018316 4.832341 6.136803 6.808616 5.042687 8.295500 8.197529 7.802863 8.033008 8.520885 7.431494 5.507523 7.146508 5.894004 3.647645 2.545685 2.645988 1.779901 1.781862 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3944448 0.3190992 0.2246851</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.97997 -9.93705 -9.92403 -9.91807 -9.91212 -9.91155 -9.90970 -9.90387 -9.89539 -9.88953 -9.88894 -9.88538 -9.88072 -9.87525 -9.85698 -0.96578 -0.95317 -0.85077 -0.83568 -0.81150 -0.71524 -0.69645 -0.67372 -0.65714 -0.64097 -0.63255 -0.62440 -0.60959 -0.60485 -0.55110 -0.53687 -0.49660 -0.48091 -0.47170 -0.46765 -0.45676 -0.43458 -0.42512 -0.42124 -0.41228 -0.40989 -0.40341 -0.39140 -0.37743 -0.37173 -0.36830 -0.36456 -0.36105 -0.35601 -0.35111 -0.35031 -0.34432 -0.33992 -0.33304 -0.32819 -0.32425 -0.31776 -0.31563 -0.30902 -0.30021 -0.29646 -0.28811 -0.27919 -0.25685 -0.21737 -0.20358 -0.19880 -0.19104 -0.18828 -0.17813</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13239 0.85930 0.96323 0.84424 1.08527 1.26740 1.07250 0.23362 0.43136 0.37482 1.13240 0.85928 0.96279 0.85397 1.24598 1.09968 1.07667 0.39336 0.38108 0.27133 1.15921 0.83110 0.81984 0.69391 0.95698 0.97388 1.14088 0.06902 0.12131 0.37741 1.15919 0.83109 0.81795 0.69860 0.96006 1.12230 0.99146 0.10770 0.32826 0.13439 1.17430 0.81395 0.72116 0.69354 0.88046 0.88131 0.87210 0.19369 0.11032 0.10313 1.17431 0.81387 0.72079 0.67580 0.85787 0.86973 0.90166 0.10499 0.12674 0.17135 1.17431 0.81390 0.71973 0.64269 0.88943 0.85099 0.88622 0.08748 0.08315 0.13816 1.17434 0.81389 0.72221 0.63341 0.85677 0.85883 0.90639 0.06408 0.06677 0.16202 1.17442 0.81372 0.74720 0.37556 0.88935 0.81991 0.86464 -0.11320 0.08260 -0.05256 1.17444 0.81400 0.75571 0.50695 0.79449 0.85258 0.94366 0.16531 0.06834 0.15747 1.17442 0.81405 0.75437 0.49400 0.82211 0.90321 0.87391 0.22341 0.16558 0.00746 1.17450 0.81391 0.78912 0.25069 0.85059 0.88704 0.76774 0.02311 0.07104 0.15799 1.17449 0.81395 0.78932 0.23361 0.90773 0.77527 0.82366 0.06881 0.09670 0.04791 1.17435 0.81390 0.74379 0.43625 0.89967 0.82980 0.86427 0.00517 0.04434 0.04766 1.17419 0.81425 0.72664 0.71045 0.92831 0.91174 0.89975 0.25329 0.21643 0.19534 1.17415 0.81424 0.72242 0.73307 0.89770 0.93010 0.92253 0.19759 0.23116 0.22855 1.17424 0.81438 0.73163 0.69780 0.97387 0.79916 0.91554 0.22494 0.10745 0.19160 1.17423 0.81438 0.73058 0.71834 0.77764 0.97312 0.94408 0.08630 0.19814 0.22383 1.17425 0.81439 0.73141 0.70376 0.77387 0.94406 0.96929 0.09199 0.20800 0.23167 1.17424 0.81438 0.73267 0.70797 0.94437 0.92930 0.81721 0.18659 0.21198 0.11297 0.51746 0.19441 0.52421 0.24237 0.50250 0.20312 0.51040 0.22122 0.52360 0.22165 0.52401 0.22082 0.51219 0.25697 0.51220 0.25616 0.51795 0.26180 0.51285 0.26340 0.51599 0.26728 0.49951 0.19974 0.50033 0.22322 0.51307 0.26146 0.51404 0.26755 0.51401 0.26524 0.51338 0.26878 0.50092 0.20592 0.49970 0.21745 0.51339 0.26007 0.51370 0.26069 0.51352 0.25225 0.51243 0.25157 0.51155 0.25200</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1413 1.3657 -2.7550</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3958</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.0412 -111.8060 -116.2934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9722 -8.3668 -4.2212</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9943 4.2409 -0.2466 -0.9722 -8.3668 -4.2212</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.0926 -8.1165 18.0720 39.2271 28.0382 -18.4296 -8.4354 8.9684 -1.9497 -5.3321</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3403.5097 -2558.7756 -978.8739 5.8984 -84.0070 -62.3450 92.6202 -76.1714 100.6328 -1036.4117 -747.4947 -610.3923 -2.7463 -11.7794 -6.8859</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="-1.508131"
                                 y3="-2.259047"
                                 z3="-0.482599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.617764"
                                 y3="0.230671"
                                 z3="1.085493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.581955"
                                 y3="-3.068792"
                                 z3="0.13118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.723515"
                                 y3="1.393275"
                                 z3="-0.919007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.393957"
                                 y3="0.01175"
                                 z3="1.258123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.410595"
                                 y3="1.61988"
                                 z3="-0.021503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.066877"
                                 y3="-0.716228"
                                 z3="0.757935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.547466"
                                 y3="0.344875"
                                 z3="-0.234705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.748436"
                                 y3="0.86927"
                                 z3="0.034084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.880628"
                                 y3="1.104015"
                                 z3="2.206444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.275521"
                                 y3="2.059775"
                                 z3="1.441143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.383169"
                                 y3="-2.062743"
                                 z3="0.088814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.031062"
                                 y3="0.639648"
                                 z3="0.026619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.849058"
                                 y3="0.92789"
                                 z3="-0.754292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.969708"
                                 y3="1.888831"
                                 z3="-1.927038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.049487"
                                 y3="0.022608"
                                 z3="-0.545447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.261164"
                                 y3="-4.378214"
                                 z3="-0.46536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.903741"
                                 y3="-2.985133"
                                 z3="0.777638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.12974"
                                 y3="1.750704"
                                 z3="-0.656499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.173894"
                                 y3="1.908052"
                                 z3="-2.181883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.151851"
                                 y3="-0.677696"
                                 z3="1.649477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.276726"
                                 y3="2.402097"
                                 z3="-0.781755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.624106"
                                 y3="-0.840255"
                                 z3="1.606993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.397329"
                                 y3="-0.001523"
                                 z3="-1.273952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.905863"
                                 y3="1.043338"
                                 z3="3.297485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.284477"
                                 y3="2.933537"
                                 z3="1.783078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.113804"
                                 y3="1.331985"
                                 z3="-2.874691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.856888"
                                 y3="2.542312"
                                 z3="-1.806596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.085552"
                                 y3="2.538787"
                                 z3="-2.04043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.961892"
                                 y3="0.614651"
                                 z3="-0.330174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.248454"
                                 y3="-0.562811"
                                 z3="-1.464473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.888762"
                                 y3="-0.699138"
                                 z3="0.269042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.755377"
                                 y3="-4.329384"
                                 z3="-0.883511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.306873"
                                 y3="-5.174464"
                                 z3="0.303269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.981269"
                                 y3="-4.626008"
                                 z3="-1.269165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.677362"
                                 y3="-3.363799"
                                 z3="0.081428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.933702"
                                 y3="-3.613819"
                                 z3="1.690916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.171224"
                                 y3="-1.95297"
                                 z3="1.046284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.41381"
                                 y3="1.33752"
                                 z3="0.322468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.254124"
                                 y3="2.850799"
                                 z3="-0.643173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.790508"
                                 y3="1.330726"
                                 z3="-1.439451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.193832"
                                 y3="1.466142"
                                 z3="-2.40578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.860191"
                                 y3="1.660114"
                                 z3="-3.014391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.062133"
                                 y3="3.010572"
                                 z3="-2.149537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.067605 0.000000 2.323978 3.992705 0.000000 5.606847 2.319666 5.059567 0.000000 2.863506 4.021397 3.829357 4.858198 0.000000 4.057495 3.510883 4.795010 3.267953 2.278272 0.000000 2.448761 2.865521 2.519597 3.879230 1.594140 2.486576 0.000000 3.326761 2.458068 3.433393 2.510499 2.471564 1.609029 1.577558 0.000000 3.179791 4.536185 4.576952 4.602316 1.535990 1.535032 2.421860 2.370317 0.000000 4.351425 3.775978 4.884485 4.779327 1.534882 2.334693 2.464478 2.928302 2.351030 0.000000 4.885932 3.441396 5.362227 3.874113 2.340684 1.533325 2.866443 2.535085 2.359363 1.365766 0.000000 1.276944 3.906241 1.394775 4.755129 2.586986 3.684376 1.536511 2.601416 3.234756 3.841898 4.339992 0.000000 4.603001 1.277770 3.982885 1.393432 3.693455 2.631513 2.602800 1.535004 3.786474 3.666772 3.055809 3.624264 0.000000 3.468208 5.810083 5.341290 5.594398 2.646968 2.638547 3.567980 3.485147 1.355116 3.559731 3.567098 3.966777 4.950603 0.000000 4.628985 6.560845 6.436506 5.802973 4.018914 3.201946 4.735170 4.197416 2.525274 4.697431 4.316538 5.135054 5.512253 1.520953 0.000000 3.415903 6.866986 5.609353 6.920393 3.210112 4.008407 4.255099 4.618701 2.519430 4.334053 4.726458 4.265309 6.138491 1.517953 2.560762 0.000000 2.760720 5.403752 1.474230 6.291189 4.998160 6.051893 3.874817 4.737377 5.641279 6.204601 6.735762 2.466512 5.343549 6.157248 7.200757 6.160793 0.000000 3.708944 3.308474 1.473779 4.766664 4.481851 5.215450 3.005271 3.735408 5.361687 5.149304 5.535388 2.560320 3.703953 6.344104 7.404141 6.799852 2.486721 0.000000 6.920544 2.762446 6.036121 1.474494 6.099259 4.586391 5.069316 3.871299 5.983877 5.806758 4.888962 5.955184 2.470940 7.027816 7.213564 8.360527 7.250245 5.425861 0.000000 5.814601 3.699510 5.714325 1.470352 5.306521 3.380809 4.533258 2.979982 4.623229 5.406847 4.375954 5.240405 2.550829 5.313076 5.149947 6.705467 6.791327 5.724945 2.485335 0.000000 2.731446 4.887990 3.936530 5.886870 1.096767 3.332117 2.267918 3.447044 2.272739 2.258477 3.325322 2.735372 4.676091 2.973568 4.477434 2.984819 4.897858 4.746809 7.118500 6.330678 0.000000 4.830333 4.071827 5.612612 3.168281 3.335126 1.098985 3.484053 2.282700 2.276199 3.313464 2.249102 4.550166 3.014229 2.964951 2.971072 4.466715 6.808968 6.017340 4.456113 2.865306 4.348806 0.000000 3.305420 2.322395 2.673234 3.972008 2.218152 3.126478 1.101698 2.191405 3.320462 2.530564 3.040889 2.194071 2.582096 4.556848 5.731734 5.217279 4.116252 2.631691 4.911816 4.930579 2.781037 4.126797 0.000000 3.058338 3.248266 3.378849 2.735433 3.101658 2.202344 2.203373 1.105698 2.659614 3.868920 3.474683 2.591319 2.184415 3.416560 3.916235 4.506160 4.452840 3.921763 4.169226 2.761702 3.937254 2.544405 3.009110 0.000000 5.055443 4.239019 5.398955 5.574374 2.336966 3.404903 3.201450 3.882832 3.374910 1.093019 2.208275 4.496278 4.414415 4.495134 5.680665 5.068766 6.701805 5.520152 6.441401 6.344770 2.688936 4.345369 2.957446 4.867040 0.000000 5.942193 3.638177 6.232593 3.952541 3.410213 2.337805 3.807249 3.292686 3.384215 2.209945 1.092692 5.317809 3.376038 4.503321 5.044411 5.716536 7.649688 6.218004 4.704963 4.510259 4.358274 2.678758 3.793133 4.239427 2.698738 0.000000 4.603890 7.053143 6.485425 6.156521 4.667016 3.940927 5.164776 4.620477 3.246430 5.554905 5.216507 5.269052 5.946980 2.174736 1.108552 2.831139 7.057029 7.559945 7.587136 5.363915 5.043042 3.684363 6.227045 4.082727 6.561560 5.983986 0.000000 5.506603 7.458484 7.412341 6.738680 4.675711 3.989282 5.617747 5.167002 3.260789 5.199164 4.858687 6.071724 6.453585 2.174724 1.108437 2.824269 8.164003 8.391410 8.107749 6.075645 5.021956 3.726597 6.570666 4.985295 6.083347 5.494517 1.777046 0.000000 5.077348 6.100817 6.578483 5.069212 4.212442 2.779557 4.743524 3.873845 2.684128 4.641804 3.953101 5.348445 4.982562 2.198200 1.103193 3.524653 7.472137 7.373578 6.416088 4.308215 4.895465 2.207895 5.662496 3.633918 5.667572 4.515758 1.791554 1.786708 0.000000 4.495536 7.720281 6.671945 7.747159 3.951751 4.671195 5.188101 5.516785 3.244043 4.830178 5.214213 5.320591 7.002095 2.177628 2.853472 1.108756 7.226846 7.830876 9.168145 7.484728 3.672262 5.034846 6.088739 5.476462 5.458484 6.112892 3.225611 2.667720 3.860131 0.000000 3.369075 7.367286 5.670882 7.261692 3.986327 4.644940 4.737955 5.033594 3.247556 5.253207 5.577164 4.427519 6.565180 2.164453 2.803517 1.107660 5.991009 6.981705 8.729222 6.918555 3.755746 5.003140 5.766517 4.683444 6.035634 6.581679 2.620382 3.148359 3.824891 1.783829 0.000000 2.943754 6.623143 5.061777 7.036467 2.776274 4.190454 3.853066 4.585177 2.663852 4.006714 4.694777 3.765778 6.074161 2.185273 3.516392 1.100065 5.594358 6.248003 8.435326 7.039906 2.218766 4.875310 4.709141 4.608479 4.594059 5.736249 3.822183 3.849193 4.366852 1.799086 1.775679 0.000000 2.239122 6.004096 2.099320 6.697222 4.882605 6.021269 4.027813 4.895615 5.371606 6.251827 6.815837 2.494317 5.769216 5.660312 6.682695 5.468573 1.100268 3.411354 7.802780 7.012275 4.658433 6.749244 4.503288 4.495726 6.809517 7.806537 6.448107 7.595503 7.090812 6.514940 5.169737 4.932055 0.000000 3.522994 5.930226 2.130526 7.104176 5.540883 6.839835 4.496920 5.550712 6.389325 6.667199 7.346303 3.194520 6.070689 6.951047 8.099407 6.834307 1.107652 2.751034 7.968276 7.734583 5.298917 7.676076 4.537148 5.408801 7.006934 8.241967 8.008392 9.018707 8.408976 7.853343 6.718873 6.134580 1.803047 0.000000 3.523961 5.640024 2.131980 6.276130 5.791173 6.519591 4.527044 5.095878 6.272785 6.955551 7.322908 3.205640 5.523427 6.766260 7.647624 6.887809 1.107274 2.780797 7.137975 6.704427 5.824438 7.156422 4.767786 4.661209 7.520442 8.182202 7.405742 8.664953 7.831637 7.979184 6.625535 6.442328 1.803511 1.796709 0.000000 4.365427 3.732548 2.116656 4.861353 5.417986 5.863712 3.872743 4.288433 6.124442 6.093960 6.323250 3.325605 4.055649 7.046867 7.969533 7.557197 2.676944 1.107513 5.367688 5.759207 5.744147 6.535845 3.593255 4.282581 6.527279 6.948233 8.020388 9.007952 7.875795 8.622974 7.629041 7.088695 3.694206 2.991144 2.508786 0.000000 4.290197 3.951529 2.134725 5.701447 4.940179 5.984957 3.642637 4.615292 6.033350 5.517625 6.093662 3.215659 4.568516 7.034269 8.210492 7.350066 2.833939 1.109154 6.253882 6.748875 5.031329 6.869595 3.068345 4.919305 5.686238 6.752503 8.413267 9.146664 8.242081 8.337504 7.581832 6.664696 3.790891 2.647216 3.270128 1.790529 0.000000 3.996100 2.229175 2.146684 3.919789 4.076213 4.535550 2.573280 3.091539 4.934908 4.472687 4.716417 2.730151 2.789449 6.061736 7.073136 6.718166 3.437326 1.099581 4.522439 5.032748 4.547432 5.319848 1.986480 3.512598 4.849147 5.289671 7.355032 8.042674 6.915477 7.705106 7.031977 6.236957 4.235144 3.795511 3.731278 1.782572 1.797328 0.000000 6.975157 2.243458 5.842542 2.097967 6.030197 4.844887 4.948138 4.030435 6.186736 5.624497 4.874722 5.884504 2.500408 7.353669 7.738253 8.608697 7.108781 5.019258 1.099906 3.408006 6.994995 4.934952 4.555718 4.524789 6.102146 4.661764 8.178437 8.624899 7.019119 9.426148 9.046504 8.548891 7.764579 7.698912 7.062528 5.017545 5.704327 4.047274 0.000000 7.703239 3.539919 7.008994 2.131484 6.601208 4.864282 5.775624 4.492863 6.357347 6.126765 5.048542 6.795821 3.206215 7.359695 7.399827 8.772581 8.260386 6.449891 1.107184 2.753862 7.664401 4.555122 5.644834 4.838232 6.739523 4.653132 7.846836 8.199832 6.499320 9.488587 9.198973 8.929770 8.758304 8.993408 8.185724 6.452321 7.254213 5.501720 1.802213 0.000000 7.312653 3.508031 6.287651 2.132424 6.874897 5.398673 5.710754 4.519593 6.718783 6.745794 5.873158 6.373238 3.200233 7.680800 7.795523 8.980865 7.352266 5.645843 1.107254 2.780500 7.859491 5.220848 5.599365 4.593724 7.414162 5.766976 8.033559 8.739577 7.007195 9.841370 9.235202 9.075739 7.943724 8.090585 7.072622 5.368149 6.512225 4.880798 1.801751 1.797884 0.000000 4.987611 3.967740 5.232226 2.134417 4.715516 2.877951 4.044900 2.527567 3.868609 5.070220 4.160554 4.600321 2.701964 4.400237 4.212235 5.747784 6.228290 5.518330 3.429361 1.098151 5.677566 2.382437 4.663303 2.017299 6.092184 4.530640 4.335159 5.198744 3.469640 6.551803 5.883978 6.138068 6.301178 7.226569 6.200917 5.631642 6.567825 4.956043 4.222338 3.793342 3.726688 0.000000 6.391559 4.348692 6.119438 2.116723 6.250540 4.433626 5.333401 3.847753 5.581942 6.446711 5.462984 5.831717 3.313087 6.183827 5.934844 7.518029 7.050809 6.072280 2.679480 1.107044 7.234472 3.921154 5.710438 3.443233 7.375862 5.592103 5.984630 6.881584 5.116741 8.335646 7.607659 7.867361 7.313485 8.014846 6.789071 5.904000 7.128300 5.478880 3.694919 2.997240 2.512977 1.784596 0.000000 6.579844 4.301395 6.659675 2.137120 5.705229 3.546398 5.184121 3.614795 4.886083 5.591902 4.388807 6.060383 3.218370 5.513988 5.160158 6.989487 7.789359 6.673973 2.844544 1.108643 6.767089 2.776928 5.568510 3.551189 6.507615 4.316417 5.489428 5.947410 4.175855 7.641168 7.284359 7.417859 7.963425 8.723074 7.762775 6.781469 7.658207 5.904399 3.800039 2.664486 3.281789 1.790215 1.791259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3686393 0.3155030 0.2178169</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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 71368 LenC2= 12983 LenP2D= 41426.</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= 248 RedAO= T EigKep= 1.09D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 246 246 246 246 247 MxSgAt= 44 MxSgA2= 44.</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">-882.378234066721</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.294676631042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083557435679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.679796073470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.385119442427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.688867193329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009071119859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.771336844080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082469650751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.824661669958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053324825878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.825973075354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001311405396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826085837540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112762186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826103026336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017188796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826362669807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259643470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826358605680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004064127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826364078338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005472658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826363972975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826364116103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826364121555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826364121777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826364121775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.826364121833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-882.826364122</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.791710927732e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.447764168223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.990594995969e+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">Keep J ints in memory in canonical form, NReq=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.23589804e+00 5.37326979e-01 -1.08389130e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064874701 -0.008197892 -0.015320927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023180608 -0.020905984 0.057383072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011401229 -0.007526410 0.002076720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003535853 0.010636085 -0.007743707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001795024 0.003480217 -0.001430897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008679444 0.003186581 0.001525226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004512521 -0.003054131 0.011844046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003012039 -0.003259964 -0.004351540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014212790 -0.000800850 0.010636502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009729450 -0.012947133 -0.002379724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002039595 0.003376852 -0.014409046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049784099 -0.001693556 0.011260902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005739796 0.017702582 -0.044409262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007299031 0.002928261 -0.008890359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001606121 0.004982435 -0.006096176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005418624 -0.017091278 0.005523582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008342765 0.004514286 -0.000982833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928860 0.006061384 0.006301571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745580 -0.004981584 0.008088574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004468861 -0.000349534 0.000798414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647086 -0.001724292 0.000734543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003247061 0.000859695 0.000685256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004421995 0.003253565 -0.008923086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095180 0.003400751 0.002603826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673674 0.002979136 0.016083451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008450363 0.012955873 0.006994963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001958114 -0.002977377 -0.005352801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005239068 0.002208561 -0.000593290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004516076 0.003233343 -0.000659796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004279522 0.001944464 0.005077473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003953065 0.002868084 -0.005395970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516511 0.002483516 0.000443284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005223274 0.003705409 0.002774811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002388945 -0.002049170 0.002590052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856452 -0.000500883 -0.002186468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330726 0.000005995 -0.002663110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272832 -0.004076456 -0.000746969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000860256 -0.005153453 -0.006828554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005237685 0.000984132 -0.005434249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110563 0.003476669 -0.001614530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522717 -0.000367833 -0.003614980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005545048 -0.001755139 -0.003183152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119991 -0.000848604 -0.002945501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188936 -0.000966353 0.002730659</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064874701</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011451180</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">-882.844356380234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844378541889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022161656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844377976791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000565099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844378671759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000694968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844378695191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844378703110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844378703590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844378703583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844378703620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-882.844378704</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.783798837779e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.398956903047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.966662643898e+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">Keep J ints in memory in canonical form, NReq=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="248">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.729410 -18.712236 -14.038928 -14.023017 -9.997212 -9.982428 -9.941144 -9.925357 -9.920172 -9.914986 -9.913031 -9.912421 -9.905250 -9.901281 -9.893198 -9.892849 -9.892357 -9.888207 -9.880417 -9.867348 -0.942733 -0.926451 -0.854831 -0.837249 -0.805217 -0.709366 -0.692306 -0.670910 -0.660702 -0.642837 -0.633607 -0.624650 -0.609030 -0.604664 -0.548174 -0.534949 -0.496279 -0.477809 -0.469879 -0.466833 -0.455454 -0.435064 -0.428519 -0.422874 -0.412101 -0.411218 -0.404391 -0.388937 -0.374276 -0.367004 -0.366692 -0.362097 -0.359611 -0.353507 -0.349189 -0.347835 -0.343846 -0.337988 -0.332468 -0.325349 -0.322701 -0.319034 -0.315491 -0.307511 -0.300676 -0.295918 -0.285437 -0.279072 -0.258772 -0.215397 -0.206898 -0.198246 -0.190829 -0.186017 -0.179401 -0.028643 -0.020806 -0.010286 0.015456 0.065593 0.068976 0.081216 0.088153 0.091094 0.101321 0.104194 0.106636 0.110373 0.116033 0.121283 0.127020 0.135201 0.138906 0.142688 0.142804 0.148855 0.149916 0.157133 0.159498 0.164456 0.168071 0.172162 0.176321 0.179829 0.183704 0.190410 0.191162 0.200592 0.202038 0.210216 0.213792 0.220100 0.220842 0.225825 0.232223 0.235360 0.236903 0.245855 0.250176 0.253550 0.257057 0.265313 0.268165 0.274393 0.284229 0.287789 0.293224 0.296156 0.309090 0.315488 0.317842 0.324623 0.327627 0.335542 0.339098 0.348558 0.356294 0.362740 0.367639 0.373325 0.380642 0.382458 0.394248 0.400332 0.409812 0.418593 0.429200 0.448089 0.457174 0.465416 0.468956 0.477347 0.485404 0.493627 0.505579 0.513925 0.517895 0.527758 0.539149 0.551735 0.552423 0.565193 0.569735 0.583879 0.590802 0.628259 0.638055 0.654945 0.658365 0.666381 0.682098 0.688739 0.711868 0.721443 0.741216 0.763572 0.781753 0.803765 0.832421 0.835623 0.851993 0.868852 0.873008 0.886376 0.904290 0.916002 0.923265 0.929759 0.940957 0.959211 0.967840 0.997276 1.007381 1.020256 1.031019 1.045531 1.050712 1.063629 1.071275 1.087314 1.092894 1.097424 1.119041 1.121254 1.131950 1.134621 1.143735 1.155774 1.165526 1.173435 1.189774 1.211210 1.215900 1.229840 1.236970 1.262041 1.283333 1.317706 1.329881 1.363722 1.366530 1.386562 1.406039 1.489902 1.491258 1.615663 1.752881 1.755775 22.376935 22.487387 22.492334 22.526034 22.544581 22.548536 22.573887 22.595291 22.625237 22.644356 22.669227 22.682394 22.698554 22.710806 22.743880 22.823525 31.507403 31.514070 41.586409 41.593561</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.117430 29.117487 22.046880 22.047091 15.957616 15.957330 15.957576 15.957255 15.956762 15.957161 15.956813 15.957258 15.956214 15.956878 15.956165 15.954412 15.956951 15.953740 15.956264 15.956082 2.394766 2.397678 2.103621 2.105838 1.345648 1.464167 1.512061 1.455095 1.560818 1.512775 1.574299 1.568634 1.531316 1.412789 1.555962 1.506364 1.450332 1.446553 1.149324 1.307961 1.187203 1.297510 1.092944 1.441718 1.110904 1.201470 1.542812 1.169454 1.242879 0.951410 1.037531 1.236738 1.401029 1.261988 1.127626 1.284712 1.238238 1.481185 1.526836 1.266573 1.159792 1.469374 1.551500 1.431218 1.487120 1.346553 1.555207 1.477352 1.476179 1.608856 1.982139 1.909794 1.946205 2.030476 1.668051 2.048634 1.509731 1.984688 1.644228 1.185152 1.204160 1.415349 1.194759 1.304612 1.313549 1.231114 1.349287 1.217892 1.194472 1.162460 1.201966 1.204049 1.201200 1.067293 1.309349 1.205277 1.226306 1.077261 1.184021 0.959231 1.095592 1.175489 1.035378 1.345864 1.118097 1.272464 1.283967 1.335545 1.595951 1.363434 1.469703 1.175598 1.215355 1.562424 1.604442 1.388052 1.405513 1.453576 1.657697 1.654389 1.755428 1.630146 1.457120 1.523594 1.605541 2.232591 1.269812 1.891496 1.455539 1.618350 1.685013 1.291783 1.820336 1.868524 1.490036 1.875822 1.813070 1.654673 1.602933 1.820294 2.435111 2.334078 2.014015 1.823725 1.831284 1.959384 2.482786 2.388197 2.190974 1.942817 2.029025 2.394563 2.140703 1.942005 2.312969 2.881395 2.032515 2.477462 2.360063 2.200055 1.828113 2.081471 1.791738 2.450719 2.427747 2.190439 2.161532 2.429695 2.059987 2.747791 2.489014 2.246718 2.513268 2.587814 2.215748 2.084443 2.504128 2.485711 2.723753 2.509969 2.697758 2.795744 2.787345 2.939080 3.038548 2.906240 2.884358 2.858454 2.908292 2.822002 2.927869 2.837230 2.799370 2.734215 2.738209 2.772065 2.666224 2.636974 2.733143 2.795581 2.722085 2.834824 2.816625 2.679343 2.740940 2.591394 2.769860 2.705578 2.694648 2.796802 2.681351 2.803145 2.887797 2.797374 2.907260 2.888360 3.224241 2.737634 3.028409 2.781894 2.862158 3.403887 3.216693 3.492939 3.746123 3.445143 5.249191 5.096695 57.410484 57.403645 57.396188 57.398490 57.397930 57.390951 57.396073 57.397164 57.390024 57.392075 57.398086 57.420712 57.393236 57.387217 57.388233 57.410089 80.071816 80.071952 105.842616 105.843802</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.783798837779D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10198S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T12:29:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.264121 -0.276537 -0.143530 -0.151000 -0.443951 -0.417113 -0.286059 -0.258715 0.398351 -0.232957 -0.232521 0.214288 0.268567 0.140823 -0.830379 -0.851513 -0.630604 -0.640636 -0.642686 -0.631664 0.288131 0.233423 0.294376 0.268378 0.254751 0.255172 0.230839 0.231631 0.220251 0.223749 0.216733 0.300757 0.276448 0.225472 0.218412 0.220751 0.217843 0.293153 0.282847 0.226537 0.225616 0.234231 0.235998 0.236458</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.98243 -9.94114 -9.92536 -9.92017 -9.91499 -9.91303 -9.91242 -9.90525 -9.90128 -9.89320 -9.89285 -9.89236 -9.88821 -9.88042 -9.86735 -0.94273 -0.92645 -0.85483 -0.83725 -0.80522 -0.70937 -0.69231 -0.67091 -0.66070 -0.64284 -0.63361 -0.62465 -0.60903 -0.60466 -0.54817 -0.53495 -0.49628 -0.47781 -0.46988 -0.46683 -0.45545 -0.43506 -0.42852 -0.42287 -0.41210 -0.41122 -0.40439 -0.38894 -0.37428 -0.36700 -0.36669 -0.36210 -0.35961 -0.35351 -0.34919 -0.34784 -0.34385 -0.33799 -0.33247 -0.32535 -0.32270 -0.31903 -0.31549 -0.30751 -0.30068 -0.29592 -0.28544 -0.27907 -0.25877 -0.21540 -0.20690 -0.19825 -0.19083 -0.18602 -0.17940</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.02864 -0.02081 -0.01029 0.01546 0.06559 0.06898 0.08122 0.08815 0.09109 0.10132 0.10419 0.10664 0.11037 0.11603 0.12128 0.12702 0.13520 0.13891 0.14269 0.14280 0.14886 0.14992 0.15713 0.15950 0.16446 0.16807 0.17216 0.17632 0.17983 0.18370 0.19041 0.19116 0.20059 0.20204 0.21022 0.21379 0.22010 0.22084 0.22582 0.23222 0.23536 0.23690 0.24585 0.25018 0.25355 0.25706 0.26531 0.26817 0.27439 0.28423 0.28779 0.29322 0.29616 0.30909 0.31549 0.31784 0.32462 0.32763 0.33554 0.33910 0.34856 0.35629 0.36274 0.36764 0.37333 0.38064 0.38246 0.39425 0.40033 0.40981 0.41859 0.42920 0.44809 0.45717 0.46542 0.46896 0.47735 0.48540 0.49363 0.50558 0.51393 0.51789 0.52776 0.53915 0.55174 0.55242 0.56519 0.56973 0.58388 0.59080 0.62826 0.63806 0.65494 0.65836 0.66638 0.68210 0.68874 0.71187 0.72144 0.74122 0.76357 0.78175 0.80377 0.83242 0.83562 0.85199 0.86885 0.87301 0.88638 0.90429 0.91600 0.92326 0.92976 0.94096 0.95921 0.96784 0.99728 1.00738 1.02026 1.03102 1.04553 1.05071 1.06363 1.07127 1.08731 1.09289 1.09742 1.11904 1.12125 1.13195 1.13462 1.14374 1.15577 1.16553 1.17344 1.18977 1.21121 1.21590 1.22984 1.23697 1.26204 1.28333 1.31771 1.32988 1.36372 1.36653 1.38656 1.40604 1.48990 1.49126 1.61566 1.75288 1.75578 22.37693 22.48739 22.49233 22.52603 22.54458 22.54854 22.57389 22.59529 22.62524 22.64436 22.66923 22.68239 22.69855 22.71081 22.74388 22.82352 31.50740 31.51407 41.58641 41.59356</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13250 0.85922 0.96782 0.86597 1.04769 1.27581 1.05917 0.26797 0.45107 0.36212 1.13249 0.85921 0.96630 0.87491 1.23694 1.09373 1.05244 0.40482 0.39986 0.29080 1.15921 0.83110 0.82149 0.68794 0.98363 0.96936 1.11630 0.11270 0.10519 0.34469 1.15919 0.83111 0.81938 0.69560 0.96780 1.11162 0.99450 0.10032 0.32610 0.13200 1.17434 0.81395 0.72305 0.68423 0.87066 0.88278 0.86492 0.20555 0.13225 0.09989 1.17435 0.81391 0.72152 0.68816 0.84913 0.86931 0.89442 0.08530 0.15349 0.15723 1.17434 0.81391 0.72058 0.64914 0.88486 0.84421 0.88708 0.08936 0.06816 0.12295 1.17438 0.81389 0.72201 0.64035 0.84578 0.84715 0.90921 0.06277 0.07587 0.20865 1.17447 0.81375 0.75093 0.37057 0.88224 0.81590 0.85610 -0.10885 0.04716 -0.01464 1.17448 0.81402 0.75483 0.51565 0.79210 0.84655 0.92963 0.17055 0.06910 0.14531 1.17446 0.81408 0.75387 0.50930 0.81549 0.89164 0.86946 0.22893 0.14975 0.01734 1.17457 0.81395 0.78696 0.28682 0.82326 0.87427 0.77142 0.03222 0.08325 0.15299 1.17457 0.81400 0.78773 0.27160 0.89754 0.76129 0.80902 0.08089 0.11658 0.02469 1.17440 0.81392 0.74297 0.48231 0.88825 0.82954 0.84459 0.02397 0.02608 0.04647 1.17422 0.81428 0.72425 0.72194 0.92312 0.90230 0.89456 0.24321 0.19938 0.19804 1.17421 0.81428 0.72537 0.71968 0.88690 0.90667 0.93018 0.19186 0.17799 0.24962 1.17424 0.81436 0.73207 0.69844 0.97505 0.79808 0.91687 0.22335 0.10183 0.18609 1.17423 0.81437 0.73052 0.72746 0.79199 0.99080 0.91192 0.10176 0.23008 0.18182 1.17424 0.81436 0.73227 0.70162 0.77437 0.93955 0.97673 0.08637 0.19637 0.22431 1.17424 0.81440 0.73332 0.70567 0.94432 0.93236 0.81477 0.19473 0.19888 0.11558 0.51693 0.20969 0.52020 0.23413 0.51073 0.19577 0.51363 0.21281 0.51391 0.24301 0.51385 0.24672 0.50824 0.26934 0.50817 0.26982 0.51442 0.26658 0.50873 0.28684 0.50738 0.27123 0.51230 0.24102 0.50284 0.21655 0.51083 0.27009 0.51128 0.27102 0.51111 0.27211 0.51088 0.26539 0.50542 0.18640 0.50264 0.21303 0.51086 0.26829 0.51074 0.26731 0.51424 0.23100 0.51093 0.25873 0.51024 0.25924</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.289324 -0.311506 -0.131605 -0.137613 -0.451644 -0.406825 -0.254576 -0.300057 0.412354 -0.212210 -0.224323 0.200294 0.262089 0.127491 -0.795312 -0.776758 -0.620400 -0.654957 -0.620209 -0.628276 0.273381 0.245666 0.293496 0.273559 0.243080 0.239433 0.222421 0.222006 0.219004 0.204427 0.221388 0.246674 0.280601 0.219080 0.217698 0.216782 0.223731 0.308184 0.284334 0.220842 0.221951 0.254763 0.230343 0.230522</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">1.17401025e+00 5.05664865e-01 -9.33828102e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9840 1.2853 -2.3736</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0237</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.8484 -110.0205 -116.1691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1752 -9.1511 -7.6210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5024 5.3255 -0.8231 -1.1752 -9.1511 -7.6210</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.1205 -12.2481 24.0368 38.8203 26.0050 -21.0952 -4.4972 8.9999 5.4892 -1.4730</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3427.4554 -2702.7300 -1032.4302 32.7460 -89.8659 -28.2317 124.0724 -60.6444 136.6189 -1055.6574 -766.6253 -650.2860 2.7190 -13.1197 11.7659</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-882.8443787</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.69E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.78E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.3474531,3.9593877,-0.6119346,-0.8737535,-6.803643,-5.6659915</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1740103 0.5056649 -0.9338281</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.50813096"
                        y3="-2.25904688"
                        z3="-0.48259907">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025893 -0.000024611 0.000003787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001437 0.000015439 -0.000004747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012808 0.000020371 -0.000042312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000065527 -0.000003323 -0.000002518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022873 0.000022246 0.000051893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022370 0.000026475 0.000024788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037521 -0.000012060 0.000013671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000067228 -0.000017097 -0.000019618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021787 0.000027703 -0.000044960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006182 -0.000052310 -0.000001251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012462 0.000019432 -0.000036219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000056439 0.000005914 0.000029577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000041362 -0.000003001 -0.000004755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008362 -0.000000654 -0.000001249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000855 -0.000010253 0.000011917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000028586 0.000009520 -0.000010418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016621 -0.000000353 0.000008724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004511 -0.000008810 0.000018497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002022 -0.000002429 -0.000014127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000026332 -0.000000682 -0.000031515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000683 0.000000245 -0.000011898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010184 -0.000007006 -0.000002882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001124 0.000005338 0.000006220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006515 -0.000003710 -0.000009618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005207 0.000024396 -0.000002200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003659 0.000002128 0.000001679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007595 -0.000002768 -0.000006842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000790 -0.000008898 -0.000008542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002518 0.000006501 -0.000001536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001457 -0.000004954 0.000007157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003876 0.000000562 0.000012289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005684 0.000001295 0.000012439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008043 -0.000007431 0.000009056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009599 0.000002650 0.000010393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006336 0.000003027 0.000010313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005520 0.000006217 0.000008089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005824 0.000002094 0.000010648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000096 0.000002824 -0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006832 -0.000001167 -0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000875 -0.000003305 0.000001606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004634 -0.000005572 0.000003382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000011306 -0.000008322 0.000004913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000004428 -0.000004894 0.000005250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000004720 -0.000010770 -0.000008050</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.61776403"
                        y3="0.23067126"
                        z3="1.08549321"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.58195544"
                        y3="-3.06879248"
                        z3="0.13117967"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.72351531"
                        y3="1.39327503"
                        z3="-0.91900692"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39395724"
                        y3="0.01175008"
                        z3="1.25812255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.41059547"
                        y3="1.61987976"
                        z3="-0.02150255"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06687684"
                        y3="-0.71622759"
                        z3="0.75793477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54746586"
                        y3="0.34487481"
                        z3="-0.23470517"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.74843609"
                        y3="0.86926984"
                        z3="0.03408397"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8806285"
                        y3="1.10401541"
                        z3="2.20644357"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.27552142"
                        y3="2.0597751"
                        z3="1.44114285"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.38316909"
                        y3="-2.06274258"
                        z3="0.0888137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0310618"
                        y3="0.63964761"
                        z3="0.02661855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84905766"
                        y3="0.92788993"
                        z3="-0.75429172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96970816"
                        y3="1.88883112"
                        z3="-1.92703762"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.04948734"
                        y3="0.02260813"
                        z3="-0.54544724"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.26116416"
                        y3="-4.37821437"
                        z3="-0.46536029"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.90374124"
                        y3="-2.98513253"
                        z3="0.77763768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.12973979"
                        y3="1.75070405"
                        z3="-0.65649897"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.17389394"
                        y3="1.90805159"
                        z3="-2.18188315"/>
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                        id="a21"
                        x3="-2.15185147"
                        y3="-0.67769637"
                        z3="1.64947722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.27672564"
                        y3="2.40209681"
                        z3="-0.78175478"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.62410565"
                        y3="-0.84025466"
                        z3="1.60699282"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.39732873"
                        y3="-0.00152331"
                        z3="-1.27395213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.90586302"
                        y3="1.04333807"
                        z3="3.29748485"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.28447678"
                        y3="2.93353669"
                        z3="1.78307775"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.11380407"
                        y3="1.33198538"
                        z3="-2.87469074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.85688843"
                        y3="2.54231175"
                        z3="-1.80659574"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.08555152"
                        y3="2.5387875"
                        z3="-2.04042997"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.96189212"
                        y3="0.61465148"
                        z3="-0.33017364"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.24845443"
                        y3="-0.56281134"
                        z3="-1.46447257"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88876247"
                        y3="-0.69913829"
                        z3="0.26904218"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.75537673"
                        y3="-4.3293843"
                        z3="-0.88351102"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.30687258"
                        y3="-5.17446438"
                        z3="0.3032686"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.98126899"
                        y3="-4.62600806"
                        z3="-1.26916518"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.67736161"
                        y3="-3.36379866"
                        z3="0.08142804"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.93370167"
                        y3="-3.61381865"
                        z3="1.69091641"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.1712236"
                        y3="-1.95296953"
                        z3="1.04628425"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.41380987"
                        y3="1.33752046"
                        z3="0.32246809"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.25412406"
                        y3="2.85079851"
                        z3="-0.64317331"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.790508"
                        y3="1.33072616"
                        z3="-1.43945149"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.193832"
                        y3="1.46614225"
                        z3="-2.40577981"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.86019103"
                        y3="1.66011376"
                        z3="-3.0143905"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.06213254"
                        y3="3.01057244"
                        z3="-2.14953713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24N2O2)]</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="-1.50813"
                        y3="-2.25905"
                        z3="-0.4826"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.61776"
                        y3="0.23067"
                        z3="1.08549"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.58196"
                        y3="-3.06879"
                        z3="0.13118"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.72352"
                        y3="1.39328"
                        z3="-0.91901"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39396"
                        y3="0.01175"
                        z3="1.25812"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4106"
                        y3="1.61988"
                        z3="-0.0215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06688"
                        y3="-0.71623"
                        z3="0.75794"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54747"
                        y3="0.34488"
                        z3="-0.23471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.74844"
                        y3="0.86927"
                        z3="0.03408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88063"
                        y3="1.10401"
                        z3="2.20644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.27552"
                        y3="2.05978"
                        z3="1.44114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.38317"
                        y3="-2.06274"
                        z3="0.08881"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03106"
                        y3="0.63965"
                        z3="0.02662"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84906"
                        y3="0.92789"
                        z3="-0.75429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96971"
                        y3="1.88883"
                        z3="-1.92704"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.04949"
                        y3="0.02261"
                        z3="-0.54545"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.26116"
                        y3="-4.37821"
                        z3="-0.46536"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.90374"
                        y3="-2.98513"
                        z3="0.77764"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.12974"
                        y3="1.7507"
                        z3="-0.6565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.17389"
                        y3="1.90805"
                        z3="-2.18188"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.15185"
                        y3="-0.6777"
                        z3="1.64948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.27673"
                        y3="2.4021"
                        z3="-0.78176"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.62411"
                        y3="-0.84026"
                        z3="1.60699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.39733"
                        y3="-0.00152"
                        z3="-1.27395"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.90586"
                        y3="1.04334"
                        z3="3.29748"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.28448"
                        y3="2.93354"
                        z3="1.78308"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1138"
                        y3="1.33199"
                        z3="-2.87469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.85689"
                        y3="2.54231"
                        z3="-1.8066"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.08555"
                        y3="2.53879"
                        z3="-2.04043"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.96189"
                        y3="0.61465"
                        z3="-0.33017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.24845"
                        y3="-0.56281"
                        z3="-1.46447"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88876"
                        y3="-0.69914"
                        z3="0.26904"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.75538"
                        y3="-4.32938"
                        z3="-0.88351"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.30687"
                        y3="-5.17446"
                        z3="0.30327"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.98127"
                        y3="-4.62601"
                        z3="-1.26917"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.67736"
                        y3="-3.3638"
                        z3="0.08143"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.9337"
                        y3="-3.61382"
                        z3="1.69092"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.17122"
                        y3="-1.95297"
                        z3="1.04628"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.41381"
                        y3="1.33752"
                        z3="0.32247"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.25412"
                        y3="2.8508"
                        z3="-0.64317"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.79051"
                        y3="1.33073"
                        z3="-1.43945"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.19383"
                        y3="1.46614"
                        z3="-2.40578"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.86019"
                        y3="1.66011"
                        z3="-3.01439"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.06213"
                        y3="3.01057"
                        z3="-2.14954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-26197.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=000299892-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000299892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000377 0.000079 0.095266 0.026026</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.746196e-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">1671.0699836492</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.508131"
                                 y3="-2.259047"
                                 z3="-0.482599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.617764"
                                 y3="0.230671"
                                 z3="1.085493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.581955"
                                 y3="-3.068792"
                                 z3="0.13118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.723515"
                                 y3="1.393275"
                                 z3="-0.919007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.393957"
                                 y3="0.01175"
                                 z3="1.258123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.410595"
                                 y3="1.61988"
                                 z3="-0.021503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.066877"
                                 y3="-0.716228"
                                 z3="0.757935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.547466"
                                 y3="0.344875"
                                 z3="-0.234705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.748436"
                                 y3="0.86927"
                                 z3="0.034084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.880628"
                                 y3="1.104015"
                                 z3="2.206444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.275521"
                                 y3="2.059775"
                                 z3="1.441143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.383169"
                                 y3="-2.062743"
                                 z3="0.088814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.031062"
                                 y3="0.639648"
                                 z3="0.026619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.849058"
                                 y3="0.92789"
                                 z3="-0.754292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.969708"
                                 y3="1.888831"
                                 z3="-1.927038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.049487"
                                 y3="0.022608"
                                 z3="-0.545447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.261164"
                                 y3="-4.378214"
                                 z3="-0.46536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.903741"
                                 y3="-2.985133"
                                 z3="0.777638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.12974"
                                 y3="1.750704"
                                 z3="-0.656499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.173894"
                                 y3="1.908052"
                                 z3="-2.181883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.151851"
                                 y3="-0.677696"
                                 z3="1.649477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.276726"
                                 y3="2.402097"
                                 z3="-0.781755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.624106"
                                 y3="-0.840255"
                                 z3="1.606993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.397329"
                                 y3="-0.001523"
                                 z3="-1.273952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.905863"
                                 y3="1.043338"
                                 z3="3.297485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.284477"
                                 y3="2.933537"
                                 z3="1.783078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.113804"
                                 y3="1.331985"
                                 z3="-2.874691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.856888"
                                 y3="2.542312"
                                 z3="-1.806596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.085552"
                                 y3="2.538787"
                                 z3="-2.04043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.961892"
                                 y3="0.614651"
                                 z3="-0.330174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.248454"
                                 y3="-0.562811"
                                 z3="-1.464473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.888762"
                                 y3="-0.699138"
                                 z3="0.269042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.755377"
                                 y3="-4.329384"
                                 z3="-0.883511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.306873"
                                 y3="-5.174464"
                                 z3="0.303269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.981269"
                                 y3="-4.626008"
                                 z3="-1.269165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.677362"
                                 y3="-3.363799"
                                 z3="0.081428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.933702"
                                 y3="-3.613819"
                                 z3="1.690916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.171224"
                                 y3="-1.95297"
                                 z3="1.046284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.41381"
                                 y3="1.33752"
                                 z3="0.322468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.254124"
                                 y3="2.850799"
                                 z3="-0.643173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.790508"
                                 y3="1.330726"
                                 z3="-1.439451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.193832"
                                 y3="1.466142"
                                 z3="-2.40578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.860191"
                                 y3="1.660114"
                                 z3="-3.014391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.062133"
                                 y3="3.010572"
                                 z3="-2.149537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.067605 0.000000 2.323977 3.992704 0.000000 5.606847 2.319666 5.059567 0.000000 2.863506 4.021397 3.829356 4.858197 0.000000 4.057495 3.510883 4.795009 3.267952 2.278273 0.000000 2.448761 2.865521 2.519596 3.879230 1.594140 2.486577 0.000000 3.326761 2.458068 3.433392 2.510498 2.471564 1.609029 1.577559 0.000000 3.179792 4.536185 4.576951 4.602316 1.535991 1.535032 2.421860 2.370317 0.000000 4.351425 3.775978 4.884484 4.779327 1.534882 2.334694 2.464478 2.928302 2.351030 0.000000 4.885932 3.441396 5.362226 3.874112 2.340684 1.533325 2.866443 2.535085 2.359363 1.365766 0.000000 1.276945 3.906241 1.394774 4.755129 2.586986 3.684377 1.536511 2.601417 3.234756 3.841898 4.339993 0.000000 4.603001 1.277770 3.982885 1.393432 3.693455 2.631513 2.602801 1.535004 3.786474 3.666771 3.055808 3.624265 0.000000 3.468208 5.810083 5.341290 5.594398 2.646969 2.638547 3.567981 3.485147 1.355117 3.559732 3.567098 3.966777 4.950604 0.000000 4.628985 6.560845 6.436505 5.802973 4.018915 3.201946 4.735171 4.197416 2.525274 4.697432 4.316539 5.135054 5.512253 1.520953 0.000000 3.415902 6.866986 5.609352 6.920392 3.210112 4.008407 4.255099 4.618700 2.519430 4.334053 4.726458 4.265309 6.138491 1.517953 2.560763 0.000000 2.760719 5.403751 1.474230 6.291189 4.998160 6.051892 3.874817 4.737377 5.641279 6.204600 6.735762 2.466512 5.343550 6.157248 7.200756 6.160792 0.000000 3.708944 3.308474 1.473779 4.766664 4.481851 5.215450 3.005271 3.735408 5.361687 5.149304 5.535388 2.560320 3.703954 6.344104 7.404141 6.799852 2.486720 0.000000 6.920544 2.762446 6.036121 1.474495 6.099260 4.586390 5.069317 3.871299 5.983877 5.806758 4.888962 5.955184 2.470940 7.027817 7.213564 8.360526 7.250245 5.425861 0.000000 5.814601 3.699510 5.714325 1.470352 5.306521 3.380809 4.533258 2.979982 4.623229 5.406847 4.375954 5.240405 2.550829 5.313076 5.149947 6.705467 6.791327 5.724946 2.485335 0.000000 2.731445 4.887989 3.936529 5.886869 1.096767 3.332117 2.267917 3.447043 2.272739 2.258476 3.325322 2.735372 4.676091 2.973568 4.477433 2.984818 4.897858 4.746809 7.118500 6.330678 0.000000 4.830333 4.071827 5.612612 3.168281 3.335126 1.098985 3.484054 2.282700 2.276199 3.313465 2.249102 4.550167 3.014230 2.964951 2.971072 4.466714 6.808968 6.017341 4.456113 2.865306 4.348805 0.000000 3.305420 2.322395 2.673234 3.972008 2.218153 3.126479 1.101699 2.191406 3.320463 2.530564 3.040890 2.194071 2.582096 4.556849 5.731735 5.217279 4.116252 2.631691 4.911816 4.930580 2.781037 4.126798 0.000000 3.058338 3.248265 3.378849 2.735432 3.101659 2.202344 2.203374 1.105698 2.659614 3.868920 3.474682 2.591319 2.184415 3.416560 3.916235 4.506160 4.452840 3.921763 4.169225 2.761702 3.937254 2.544405 3.009110 0.000000 5.055443 4.239019 5.398954 5.574374 2.336965 3.404904 3.201450 3.882832 3.374910 1.093018 2.208276 4.496278 4.414415 4.495134 5.680665 5.068766 6.701804 5.520152 6.441402 6.344770 2.688936 4.345370 2.957447 4.867040 0.000000 5.942194 3.638178 6.232593 3.952541 3.410214 2.337805 3.807250 3.292686 3.384215 2.209946 1.092693 5.317809 3.376038 4.503322 5.044412 5.716536 7.649688 6.218005 4.704963 4.510259 4.358273 2.678758 3.793133 4.239427 2.698739 0.000000 4.603890 7.053143 6.485425 6.156521 4.667017 3.940927 5.164776 4.620477 3.246430 5.554906 5.216508 5.269052 5.946980 2.174736 1.108552 2.831139 7.057029 7.559945 7.587136 5.363915 5.043041 3.684363 6.227045 4.082728 6.561561 5.983987 0.000000 5.506603 7.458484 7.412340 6.738680 4.675711 3.989282 5.617747 5.167002 3.260789 5.199165 4.858687 6.071724 6.453585 2.174724 1.108437 2.824270 8.164003 8.391410 8.107749 6.075645 5.021956 3.726596 6.570666 4.985295 6.083347 5.494517 1.777046 0.000000 5.077348 6.100818 6.578482 5.069212 4.212442 2.779557 4.743524 3.873845 2.684128 4.641805 3.953102 5.348445 4.982563 2.198200 1.103192 3.524652 7.472137 7.373578 6.416089 4.308215 4.895464 2.207895 5.662496 3.633918 5.667572 4.515759 1.791554 1.786707 0.000000 4.495535 7.720281 6.671944 7.747158 3.951751 4.671196 5.188101 5.516785 3.244043 4.830178 5.214213 5.320591 7.002095 2.177628 2.853473 1.108756 7.226845 7.830875 9.168145 7.484728 3.672262 5.034845 6.088739 5.476462 5.458485 6.112892 3.225611 2.667721 3.860130 0.000000 3.369075 7.367285 5.670882 7.261691 3.986327 4.644940 4.737955 5.033594 3.247556 5.253208 5.577164 4.427519 6.565180 2.164453 2.803517 1.107661 5.991008 6.981705 8.729222 6.918554 3.755746 5.003140 5.766517 4.683443 6.035634 6.581679 2.620381 3.148358 3.824890 1.783829 0.000000 2.943753 6.623143 5.061776 7.036466 2.776274 4.190454 3.853065 4.585176 2.663851 4.006714 4.694777 3.765778 6.074161 2.185273 3.516392 1.100065 5.594357 6.248002 8.435326 7.039906 2.218766 4.875309 4.709141 4.608478 4.594059 5.736249 3.822182 3.849193 4.366851 1.799086 1.775679 0.000000 2.239121 6.004095 2.099321 6.697221 4.882604 6.021269 4.027812 4.895615 5.371606 6.251826 6.815837 2.494317 5.769216 5.660312 6.682695 5.468572 1.100268 3.411354 7.802780 7.012275 4.658432 6.749244 4.503288 4.495726 6.809517 7.806537 6.448106 7.595503 7.090811 6.514939 5.169737 4.932055 0.000000 3.522994 5.930226 2.130526 7.104176 5.540883 6.839835 4.496919 5.550712 6.389325 6.667198 7.346302 3.194520 6.070689 6.951047 8.099407 6.834307 1.107652 2.751033 7.968276 7.734583 5.298917 7.676076 4.537147 5.408801 7.006934 8.241967 8.008392 9.018707 8.408975 7.853342 6.718873 6.134580 1.803048 0.000000 3.523961 5.640023 2.131980 6.276129 5.791173 6.519591 4.527044 5.095878 6.272785 6.955550 7.322908 3.205640 5.523428 6.766261 7.647623 6.887808 1.107274 2.780796 7.137975 6.704428 5.824438 7.156422 4.767785 4.661209 7.520442 8.182202 7.405742 8.664953 7.831636 7.979184 6.625535 6.442328 1.803512 1.796709 0.000000 4.365427 3.732548 2.116657 4.861353 5.417987 5.863713 3.872743 4.288433 6.124443 6.093960 6.323251 3.325605 4.055650 7.046867 7.969533 7.557197 2.676944 1.107513 5.367688 5.759207 5.744147 6.535846 3.593255 4.282582 6.527280 6.948234 8.020388 9.007952 7.875795 8.622974 7.629041 7.088695 3.694206 2.991143 2.508785 0.000000 4.290197 3.951529 2.134725 5.701447 4.940180 5.984957 3.642637 4.615292 6.033351 5.517624 6.093662 3.215658 4.568517 7.034270 8.210492 7.350066 2.833939 1.109153 6.253883 6.748876 5.031330 6.869595 3.068345 4.919306 5.686238 6.752504 8.413267 9.146665 8.242081 8.337504 7.581832 6.664696 3.790891 2.647215 3.270128 1.790528 0.000000 3.996101 2.229175 2.146683 3.919789 4.076213 4.535550 2.573280 3.091539 4.934909 4.472687 4.716418 2.730151 2.789450 6.061737 7.073137 6.718167 3.437325 1.099581 4.522439 5.032749 4.547433 5.319849 1.986480 3.512598 4.849148 5.289672 7.355032 8.042675 6.915477 7.705106 7.031978 6.236957 4.235144 3.795510 3.731277 1.782572 1.797328 0.000000 6.975157 2.243458 5.842541 2.097967 6.030197 4.844887 4.948138 4.030434 6.186736 5.624497 4.874722 5.884504 2.500408 7.353670 7.738253 8.608697 7.108780 5.019258 1.099906 3.408006 6.994995 4.934953 4.555718 4.524789 6.102146 4.661764 8.178437 8.624899 7.019119 9.426148 9.046504 8.548891 7.764579 7.698911 7.062528 5.017544 5.704327 4.047274 0.000000 7.703239 3.539920 7.008995 2.131484 6.601208 4.864282 5.775624 4.492863 6.357347 6.126765 5.048542 6.795821 3.206215 7.359696 7.399827 8.772581 8.260386 6.449892 1.107185 2.753862 7.664401 4.555122 5.644835 4.838232 6.739523 4.653132 7.846836 8.199831 6.499321 9.488587 9.198973 8.929769 8.758304 8.993408 8.185725 6.452322 7.254214 5.501721 1.802214 0.000000 7.312653 3.508031 6.287651 2.132425 6.874897 5.398672 5.710754 4.519593 6.718782 6.745794 5.873158 6.373238 3.200233 7.680800 7.795523 8.980865 7.352265 5.645843 1.107253 2.780500 7.859490 5.220849 5.599365 4.593724 7.414162 5.766976 8.033559 8.739576 7.007195 9.841370 9.235201 9.075738 7.943724 8.090584 7.072622 5.368149 6.512224 4.880798 1.801751 1.797884 0.000000 4.987611 3.967740 5.232226 2.134416 4.715516 2.877950 4.044900 2.527567 3.868609 5.070220 4.160555 4.600322 2.701964 4.400237 4.212235 5.747784 6.228290 5.518330 3.429361 1.098151 5.677565 2.382438 4.663304 2.017298 6.092185 4.530641 4.335159 5.198744 3.469641 6.551802 5.883977 6.138067 6.301178 7.226568 6.200917 5.631642 6.567825 4.956044 4.222338 3.793342 3.726689 0.000000 6.391559 4.348693 6.119439 2.116723 6.250540 4.433626 5.333402 3.847753 5.581942 6.446712 5.462985 5.831718 3.313087 6.183828 5.934844 7.518029 7.050809 6.072281 2.679481 1.107044 7.234472 3.921154 5.710439 3.443233 7.375863 5.592103 5.984630 6.881584 5.116741 8.335646 7.607659 7.867361 7.313485 8.014846 6.789071 5.904001 7.128300 5.478881 3.694919 2.997241 2.512978 1.784597 0.000000 6.579844 4.301394 6.659674 2.137120 5.705229 3.546398 5.184121 3.614794 4.886083 5.591902 4.388807 6.060383 3.218369 5.513989 5.160158 6.989487 7.789358 6.673973 2.844544 1.108642 6.767089 2.776928 5.568510 3.551188 6.507615 4.316417 5.489429 5.947410 4.175856 7.641168 7.284359 7.417858 7.963425 8.723073 7.762775 6.781469 7.658207 5.904399 3.800039 2.664486 3.281788 1.790215 1.791258 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24N2O2</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="1.769203"
                                 y3="1.96096"
                                 z3="-0.684968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.579543"
                                 y3="0.093618"
                                 z3="1.126677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.252314"
                                 y3="3.026164"
                                 z3="-0.261079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.75469"
                                 y3="-1.351305"
                                 z3="-0.679527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.433009"
                                 y3="0.003074"
                                 z3="1.377392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.334144"
                                 y3="-1.695955"
                                 z3="0.330338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.181469"
                                 y3="0.752751"
                                 z3="0.734807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.506961"
                                 y3="-0.394057"
                                 z3="-0.101605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.730765"
                                 y3="-1.059316"
                                 z3="0.308778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81296"
                                 y3="-0.883545"
                                 z3="2.46611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.139359"
                                 y3="-1.892352"
                                 z3="1.838507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.622928"
                                 y3="1.94908"
                                 z3="-0.122385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.014267"
                                 y3="-0.520951"
                                 z3="0.159483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.834099"
                                 y3="-1.329854"
                                 z3="-0.430008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.88922"
                                 y3="-2.466769"
                                 z3="-1.438811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.10485"
                                 y3="-0.505908"
                                 z3="-0.327609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.18932"
                                 y3="4.196789"
                                 z3="-1.040789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.586078"
                                 y3="3.153082"
                                 z3="0.352916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.190346"
                                 y3="-1.546121"
                                 z3="-0.405536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.232375"
                                 y3="-2.098416"
                                 z3="-1.833194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.241523"
                                 y3="0.679357"
                                 z3="1.68045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.144867"
                                 y3="-2.572202"
                                 z3="-0.305376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.509081"
                                 y3="1.06307"
                                 z3="1.535171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.311686"
                                 y3="-0.225684"
                                 z3="-1.17682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.826721"
                                 y3="-0.657687"
                                 z3="3.53545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.499091"
                                 y3="-2.653462"
                                 z3="2.293558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.095243"
                                 y3="-2.076576"
                                 z3="-2.455763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.714763"
                                 y3="-3.165164"
                                 z3="-1.195183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.954105"
                                 y3="-3.050845"
                                 z3="-1.476852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.959378"
                                 y3="-1.131286"
                                 z3="0.001062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.367563"
                                 y3="-0.08772"
                                 z3="-1.319079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.994623"
                                 y3="0.343595"
                                 z3="0.362563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.204104"
                                 y3="3.999942"
                                 z3="-1.41769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.200794"
                                 y3="5.103037"
                                 z3="-0.404017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.494393"
                                 y3="4.37655"
                                 z3="-1.893008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.313446"
                                 y3="3.48272"
                                 z3="-0.414456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.575579"
                                 y3="3.915348"
                                 z3="1.158559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.945691"
                                 y3="2.20046"
                                 z3="0.767967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.452575"
                                 y3="-0.964828"
                                 z3="0.490638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.409385"
                                 y3="-2.616858"
                                 z3="-0.228325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.80041"
                                 y3="-1.198542"
                                 z3="-1.261702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.21454"
                                 y3="-1.779128"
                                 z3="-2.093967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.881961"
                                 y3="-1.925743"
                                 z3="-2.712835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.216676"
                                 y3="-3.188192"
                                 z3="-1.630142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3686393 0.3155030 0.2178169</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= 14196 NPrTT= 71368 LenC2= 12983 LenP2D= 41426.</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= 248 RedAO= T EigKep= 1.09D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 244 244 245 245 245 MxSgAt= 44 MxSgA2= 44.</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">-882.395916911081</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.220155395858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.175761515223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.679589762510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.459434366652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.742628100907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063038338398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.830070661564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087442560657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.843187051970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013116390405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844135990767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000948938798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844284035137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148044370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844312413768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028378631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844310712132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001701636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844308087262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002624869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844311713120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003625858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844311630753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844311737975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844311743069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844311743151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844311743201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.844311743207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-882.844311743</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.783802379813e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.398957377606e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.966662844232e+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">Keep J ints in memory in canonical form, NReq=484604668.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206542 IEndB=      206542 NGot=   939524096 MDV=   462638429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638429 LenY=   462576484</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523404 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="9">Keep J ints in memory in canonical form, NReq=484410924.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.85D+02 6.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.32D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.67D-01 3.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.86D-05 5.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 6.06D-09 6.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.80D-13 5.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.21D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 604 with 135 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 191.05 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">214.833 -3.600 194.816 -7.729 10.437 163.511</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">359.040 -6.767 318.229 -30.894 43.481 307.131</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">PT4686.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T12:48:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.72941 -18.71224 -14.03893 -14.02300 -9.99721 -9.98242 -9.94115 -9.92536 -9.92017 -9.91498 -9.91302 -9.91242 -9.90525 -9.90127 -9.89319 -9.89284 -9.89235 -9.88820 -9.88042 -9.86734 -0.94274 -0.92645 -0.85483 -0.83725 -0.80521 -0.70936 -0.69230 -0.67091 -0.66071 -0.64284 -0.63361 -0.62465 -0.60903 -0.60466 -0.54817 -0.53495 -0.49628 -0.47781 -0.46988 -0.46683 -0.45545 -0.43506 -0.42852 -0.42287 -0.41210 -0.41121 -0.40439 -0.38894 -0.37427 -0.36700 -0.36669 -0.36210 -0.35961 -0.35350 -0.34919 -0.34783 -0.34385 -0.33799 -0.33247 -0.32535 -0.32270 -0.31903 -0.31549 -0.30751 -0.30067 -0.29591 -0.28543 -0.27907 -0.25877 -0.21540 -0.20690 -0.19825 -0.19083 -0.18602 -0.17940</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.02864 -0.02079 -0.01029 0.01546 0.06560 0.06894 0.08125 0.08817 0.09110 0.10132 0.10420 0.10664 0.11038 0.11604 0.12127 0.12703 0.13520 0.13891 0.14269 0.14282 0.14886 0.14993 0.15711 0.15945 0.16446 0.16808 0.17214 0.17642 0.17985 0.18379 0.19043 0.19118 0.20058 0.20202 0.21021 0.21379 0.22007 0.22086 0.22583 0.23223 0.23541 0.23689 0.24588 0.25018 0.25355 0.25706 0.26534 0.26814 0.27445 0.28424 0.28782 0.29317 0.29619 0.30912 0.31550 0.31784 0.32462 0.32766 0.33556 0.33909 0.34856 0.35630 0.36273 0.36763 0.37333 0.38064 0.38246 0.39427 0.40037 0.40980 0.41857 0.42919 0.44810 0.45715 0.46542 0.46896 0.47734 0.48549 0.49359 0.50559 0.51395 0.51792 0.52777 0.53915 0.55174 0.55241 0.56518 0.56968 0.58388 0.59082 0.62829 0.63807 0.65496 0.65833 0.66638 0.68209 0.68875 0.71186 0.72142 0.74119 0.76359 0.78175 0.80379 0.83241 0.83564 0.85200 0.86884 0.87301 0.88639 0.90429 0.91601 0.92330 0.92974 0.94096 0.95923 0.96785 0.99729 1.00739 1.02027 1.03104 1.04551 1.05071 1.06362 1.07129 1.08730 1.09287 1.09742 1.11904 1.12126 1.13196 1.13463 1.14374 1.15577 1.16554 1.17345 1.18979 1.21121 1.21592 1.22984 1.23699 1.26203 1.28332 1.31770 1.32988 1.36369 1.36650 1.38657 1.40608 1.48993 1.49129 1.61569 1.75290 1.75579 22.37694 22.48739 22.49234 22.52603 22.54458 22.54854 22.57388 22.59530 22.62524 22.64436 22.66923 22.68240 22.69856 22.71081 22.74389 22.82353 31.50740 31.51408 41.58641 41.59355</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.289488 -0.311367 -0.131776 -0.137236 -0.451839 -0.406730 -0.254532 -0.299970 0.412486 -0.212141 -0.224287 0.200541 0.261638 0.127517 -0.795420 -0.776686 -0.620110 -0.654853 -0.620277 -0.628522 0.273379 0.245638 0.293503 0.273520 0.243056 0.239415 0.222432 0.222029 0.218986 0.204407 0.221359 0.246664 0.280495 0.219008 0.217623 0.216769 0.223706 0.308120 0.284380 0.220850 0.221972 0.254789 0.230401 0.230552</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 N 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">-0.289488 -0.311367 -0.131776 -0.137236 -0.178460 -0.161092 0.038971 -0.026450 0.412486 0.030916 0.015128 0.200541 0.261638 0.127517 -0.131972 -0.104257 0.097017 0.093743 0.106924 0.087219</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">-1.19890414e+00 -5.44441599e-01 -8.78909119e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14833095e+02 -3.59954389e+00 1.94815559e+02 -7.72891175e+00 1.04366781e+01 1.63510699e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.8067 -5.2555 -0.0005 -0.0003 0.0006 5.6149 17.4735 42.5478 51.5037</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">16.9066 42.5387 51.4702 61.6357 75.9764 79.3061 85.3058 111.6791 118.1248 123.6975 136.7635 142.8344 145.5711 166.1384 174.1074 186.0233 214.7168 241.7140 255.2200 269.7639 273.5732 292.0220 326.9430 364.0809 383.9739 392.4250 410.1411 417.8897 443.6345 457.4074 529.8192 546.2187 561.5443 604.4506 643.1406 672.5662 694.7261 715.4801 741.6160 781.4612 815.6125 834.0195 855.9063 872.9188 908.0560 916.0399 936.3779 941.7173 950.2265 961.1959 973.1210 975.6670 994.2892 1008.1376 1048.9366 1055.6641 1080.8748 1088.9939 1092.3947 1094.7973 1099.4314 1109.1139 1132.0142 1135.1701 1143.0180 1145.5299 1158.4030 1161.8358 1200.2015 1209.6009 1231.0645 1235.2366 1245.1952 1249.1825 1260.9631 1304.2164 1307.0546 1327.2342 1385.1110 1385.3273 1392.5896 1398.5404 1404.8080 1408.1795 1442.7937 1450.5279 1453.8283 1462.0128 1469.1819 1471.8679 1474.5524 1475.0808 1477.2929 1484.6308 1489.4049 1500.1672 1503.0330 1506.0694 1566.8558 1568.6931 1578.6240 1753.0885 2952.3490 2957.3046 2960.6569 2964.5272 2965.0898 2968.5361 3014.1375 3024.3453 3026.4547 3029.7528 3033.2435 3036.6736 3041.2229 3055.7214 3079.3254 3090.6590 3108.4060 3112.5122 3117.0293 3122.1769 3122.3766 3130.1772 3158.4623 3191.1112</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.0514 3.3903 1.9266 3.4033 2.0458 2.5851 2.0571 1.8833 1.4879 1.4633 1.1683 2.3397 1.5640 1.5779 1.8487 2.5464 3.2592 4.1051 2.5185 2.3660 2.9385 3.7097 3.7924 3.1575 3.5364 3.0520 2.5671 2.8829 3.0654 3.4326 3.5228 3.6911 4.8545 4.7141 5.8550 2.5061 7.0243 5.0970 2.9804 5.3898 5.1660 4.0895 3.9627 3.0109 2.4196 1.4238 3.7118 2.5740 1.5175 2.5248 1.8739 1.7121 2.4362 2.4406 1.3765 1.3987 1.6391 1.3117 1.2268 1.2223 1.5859 3.4324 1.6559 1.8821 1.4060 1.3843 1.3359 1.3057 1.5116 1.4841 5.2927 4.0474 2.8583 2.1008 1.5529 1.5489 1.7357 1.5760 2.6635 1.2579 2.3554 1.2151 1.2439 1.1952 1.1902 1.0571 1.1246 1.0502 1.0477 1.0506 1.0697 1.0667 1.0959 1.0591 1.0487 1.1285 1.1801 1.1614 5.3065 5.4879 5.7510 8.4974 1.0381 1.0377 1.0393 1.0369 1.0388 1.0369 1.0841 1.0990 1.0971 1.0994 1.0966 1.1013 1.1016 1.0848 1.0965 1.0901 1.0980 1.0953 1.0968 1.0906 1.0967 1.0943 1.0874 1.1097</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0007 0.0036 0.0030 0.0076 0.0070 0.0096 0.0088 0.0138 0.0122 0.0132 0.0129 0.0281 0.0195 0.0257 0.0330 0.0519 0.0885 0.1413 0.0967 0.1014 0.1296 0.1864 0.2388 0.2466 0.3072 0.2769 0.2544 0.2966 0.3555 0.4231 0.5826 0.6488 0.9019 1.0148 1.4269 0.6679 1.9975 1.5373 0.9658 1.9393 2.0247 1.6760 1.7104 1.3518 1.1755 0.7039 1.9175 1.3449 0.8073 1.3743 1.0455 0.9603 1.4190 1.4615 0.8923 0.9184 1.1283 0.9165 0.8625 0.8632 1.1294 2.4877 1.2503 1.4290 1.0823 1.0703 1.0562 1.0385 1.2829 1.2794 4.7260 3.6385 2.6112 1.9315 1.4548 1.5523 1.7470 1.6357 3.0108 1.4223 2.6913 1.4003 1.4463 1.3964 1.4598 1.3104 1.4005 1.3226 1.3324 1.3409 1.3704 1.3675 1.4091 1.3754 1.3706 1.4963 1.5708 1.5521 7.6756 7.9567 8.4440 15.3867 5.3313 5.3468 5.3676 5.3688 5.3810 5.3838 5.8028 5.9224 5.9207 5.9459 5.9444 5.9836 6.0032 5.9680 6.1258 6.1348 6.2508 6.2519 6.2786 6.2635 6.2996 6.3172 6.3912 6.6580</array>
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               <property>
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                        id="a18"
                        x3="1.903741"
                        y3="-2.985133"
                        z3="0.777638"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.12974"
                        y3="1.750704"
                        z3="-0.656499"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.173894"
                        y3="1.908052"
                        z3="-2.181883"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.151851"
                        y3="-0.677696"
                        z3="1.649477"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.276726"
                        y3="2.402097"
                        z3="-0.781755"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.624106"
                        y3="-0.840255"
                        z3="1.606993"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.397329"
                        y3="-0.001523"
                        z3="-1.273952"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.905863"
                        y3="1.043338"
                        z3="3.297485"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.284477"
                        y3="2.933537"
                        z3="1.783078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.113804"
                        y3="1.331985"
                        z3="-2.874691"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.856888"
                        y3="2.542312"
                        z3="-1.806596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.085552"
                        y3="2.538787"
                        z3="-2.04043"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.961892"
                        y3="0.614651"
                        z3="-0.330174"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.248454"
                        y3="-0.562811"
                        z3="-1.464473"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.888762"
                        y3="-0.699138"
                        z3="0.269042"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.755377"
                        y3="-4.329384"
                        z3="-0.883511"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.306873"
                        y3="-5.174464"
                        z3="0.303269"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.981269"
                        y3="-4.626008"
                        z3="-1.269165"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.677362"
                        y3="-3.363799"
                        z3="0.081428"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.933702"
                        y3="-3.613819"
                        z3="1.690916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.171224"
                        y3="-1.95297"
                        z3="1.046284"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.41381"
                        y3="1.33752"
                        z3="0.322468"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.254124"
                        y3="2.850799"
                        z3="-0.643173"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.790508"
                        y3="1.330726"
                        z3="-1.439451"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.193832"
                        y3="1.466142"
                        z3="-2.40578"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.860191"
                        y3="1.660114"
                        z3="-3.014391"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.062133"
                        y3="3.010572"
                        z3="-2.149537"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O2/c1-9(2)12-10-7-8-11(12)14(16(20)18(5)6)13(10)15(19)17(3)4/h7-8,10-11,13-14H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,19,20,10,11,14,5,6,9,7,8,12,13,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,12.3,15.3,16.3,19.1,20.1/rA:44O1O1NNCCCCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s9;s14;s14;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
