<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209585</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9257"
                        y3="1.67469"
                        z3="0.2788"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.44428"
                        y3="-1.03592"
                        z3="0.27291"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.24186"
                        y3="-1.01704"
                        z3="-0.23658"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.67556"
                        y3="0.58855"
                        z3="-0.27251"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.42793"
                        y3="-0.12647"
                        z3="0.87304"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77085"
                        y3="-0.35782"
                        z3="-1.09586"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.77683"
                        y3="-0.39434"
                        z3="0.04462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59285"
                        y3="-0.60145"
                        z3="-0.26362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.61252"
                        y3="-1.35519"
                        z3="-0.81262"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.51893"
                        y3="-0.04577"
                        z3="1.34596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.95163"
                        y3="0.71174"
                        z3="-0.62187"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.57886"
                        y3="-1.51533"
                        z3="0.17618"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.29164"
                        y3="1.10981"
                        z3="-0.53269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.91037"
                        y3="-1.09997"
                        z3="0.26141"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.27173"
                        y3="0.20968"
                        z3="-0.09418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.67254"
                        y3="2.50281"
                        z3="-0.92279"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.96751"
                        y3="-2.04975"
                        z3="0.73007"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.38777"
                        y3="1.11364"
                        z3="-0.95228"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.71176"
                        y3="-0.71374"
                        z3="1.48628"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.85333"
                        y3="0.64513"
                        z3="1.55212"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.29684"
                        y3="0.22183"
                        z3="-1.9198"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.42095"
                        y3="-1.12834"
                        z3="-1.57269"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.60135"
                        y3="0.55099"
                        z3="-0.53395"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.54793"
                        y3="-1.87094"
                        z3="0.85656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.08429"
                        y3="-2.01679"
                        z3="-0.12372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.54892"
                        y3="-0.88533"
                        z3="-1.12956"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.86894"
                        y3="-2.27389"
                        z3="-0.27511"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.06337"
                        y3="-1.65115"
                        z3="-1.71585"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.94333"
                        y3="0.65207"
                        z3="1.96398"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.48237"
                        y3="0.43031"
                        z3="1.13397"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.72562"
                        y3="-0.93274"
                        z3="1.95272"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.19578"
                        y3="1.42017"
                        z3="-0.95573"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.30635"
                        y3="-2.5270"
                        z3="0.45203"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.16483"
                        y3="1.34356"
                        z3="0.80937"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.30808"
                        y3="0.52137"
                        z3="-0.02883"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.61818"
                        y3="2.8240"
                        z3="-0.46805"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.79324"
                        y3="2.57797"
                        z3="-2.01351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.90764"
                        y3="3.2360"
                        z3="-0.6316"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.57518"
                        y3="-3.04883"
                        z3="0.95604"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.45366"
                        y3="-1.67762"
                        z3="1.64329"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.75353"
                        y3="-2.17308"
                        z3="-0.02838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/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-27185.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=000209585.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209585</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 14 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="41">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 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="41">0 2 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 34 5 7 24 6 8 25 5 6 18 19 20 21 22 9 10 23 11 12 26 27 28 29 30 31 13 32 14 33 15 16 15 17 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4304 0.9849 1.49 1.4965 1.024 1.4827 1.4137 1.0184 1.5458 1.5466 1.1158 1.1108 1.1124 1.1134 1.1152 1.5351 1.5381 1.1221 1.4077 1.4145 1.0946 1.0948 1.0977 1.0956 1.0954 1.0943 1.4007 1.0884 1.3974 1.0834 1.4011 1.4959 1.4044 1.4964 1.0842 1.0974 1.1 1.0988 1.0969 1.0994 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">4 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 19 3 3 3 4 4 21 2 2 2 9 9 10 3 3 11 7 7 7 26 26 27 7 7 7 29 29 30 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 13 13 13 36 36 37 14 14 14 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">34 7 24 24 8 25 25 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 9 10 23 10 23 23 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 16 16 15 17 17 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">110.9359 114.0255 109.7048 110.268 120.7243 113.2676 116.0125 108.709 111.2946 102.2448 113.3395 111.0068 109.6942 108.4108 109.8426 114.103 109.8688 108.5219 106.0371 111.2885 111.6891 109.8009 108.9318 108.0222 106.9464 107.5535 113.4359 107.4924 110.5897 108.9359 108.7096 121.511 118.0517 120.2772 111.0233 112.2446 110.8499 107.5774 107.7857 107.1506 111.6013 111.0468 112.1206 107.1242 107.6215 107.0646 119.5201 120.5488 119.9276 119.415 120.4719 120.1117 120.4341 119.4472 120.116 120.4599 120.2375 119.3024 119.892 120.1871 119.921 112.5769 110.4972 112.0243 107.2388 107.142 107.0718 112.9512 110.958 111.1173 107.1776 107.2003 107.1519</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">34 34 34 7 7 7 24 24 24 5 5 5 24 24 24 8 8 8 25 25 25 6 6 25 25 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 3 3 12 12 3 3 11 11 8 8 32 32 8 8 33 33 11 11 16 16 11 11 11 15 15 15 12 12 17 17 12 12 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">5 6 18 4 19 20 4 19 20 9 10 23 9 10 23 4 21 22 4 21 22 11 12 11 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 16 15 16 15 17 15 17 14 35 14 35 36 37 38 36 37 38 13 35 13 35 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-70.6346 54.8815 171.9276 89.567 -150.3715 -31.4773 -146.2035 -26.1421 92.7522 -169.2274 68.1478 -52.0626 66.8459 -55.7789 -175.9893 104.7417 -17.244 -135.7072 -111.0739 126.9405 8.4772 -26.6171 157.972 -169.8773 14.7118 -166.8138 73.141 -42.3812 68.8727 -51.1724 -166.6947 -55.1039 -175.149 69.3287 -64.3593 59.2115 175.0374 58.5377 -177.8915 -62.0656 -176.7728 -53.202 62.6239 172.2334 -67.32 52.4615 -63.4027 57.0439 176.8254 56.0134 176.46 -63.7585 -59.9459 -179.3974 60.8787 179.1241 59.6726 -60.0513 59.5716 -59.8799 -179.6038 -174.957 4.358 0.3531 179.6681 174.9915 -4.5731 -0.4782 179.9571 -0.1776 -179.5802 -179.497 1.1004 0.4288 -179.7324 179.9951 -0.1662 0.1283 -179.8606 179.5269 -0.462 -157.9398 82.1873 -37.1076 22.6556 -97.2172 143.4879 -0.2562 179.7327 179.9035 -0.1075 -1.2662 119.1079 -121.7838 178.5744 -61.0515 58.0568</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11325 NPrTT= 56374 LenC2= 9772 LenP2D= 30862.</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= 218 RedAO= T EigKep= 5.96D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 221</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="117">0.00084 0.00261 0.00278 0.00297 0.00423 0.00438 0.00562 0.00591 0.00817 0.00875 0.01224 0.01546 0.01581 0.01666 0.01783 0.01930 0.01990 0.02016 0.02059 0.02078 0.02085 0.02423 0.03790 0.03997 0.04189 0.04694 0.04760 0.05254 0.05394 0.05420 0.05484 0.05512 0.05514 0.05583 0.05871 0.07142 0.07156 0.07248 0.07255 0.07607 0.09268 0.09406 0.12286 0.12728 0.12837 0.14885 0.15762 0.15973 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16016 0.16023 0.16065 0.16172 0.16890 0.17219 0.18090 0.18318 0.19690 0.22069 0.22918 0.23308 0.23404 0.23507 0.23561 0.24467 0.24966 0.25006 0.27224 0.28302 0.28645 0.29118 0.29827 0.31420 0.32026 0.32069 0.32358 0.32487 0.32528 0.32760 0.32788 0.33330 0.33704 0.33752 0.33792 0.33853 0.33950 0.33989 0.34043 0.34167 0.34205 0.34238 0.34292 0.34455 0.34812 0.35032 0.35295 0.35546 0.36731 0.40696 0.41490 0.41855 0.43735 0.43939 0.44678 0.45156 0.45281 0.46577 0.47666 0.50505</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.94463259D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00217859 0.00000226 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001578 0.00001575 0.00001575</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.78542 1.87721 2.79691 2.81620 1.94465 2.77606 2.65961 1.92682 2.93028 2.92479 2.08984 2.09398 2.10386 2.08954 2.08928 2.91562 2.93622 2.09386 2.68902 2.69786 2.08853 2.09379 2.08577 2.08876 2.09015 2.09283 2.67827 2.06943 2.66316 2.07646 2.67263 2.87362 2.68572 2.87314 2.07345 2.08628 2.09312 2.08816 2.08612 2.09132 2.09058 1.88474 2.04430 1.96105 1.93030 2.19335 2.03012 2.02660 1.90618 1.95370 1.81559 1.96737 1.92127 1.89365 1.96100 1.89440 1.98881 1.87983 1.87110 1.86346 1.98015 1.91575 1.89984 1.90874 1.86736 1.88943 1.90037 1.98405 1.86200 1.93708 1.88888 1.88779 2.13673 2.07394 2.07244 1.93852 1.93040 1.92856 1.87864 1.90058 1.88555 1.94476 1.93870 1.92664 1.88041 1.88819 1.88297 2.10356 2.10018 2.07940 2.11541 2.08186 2.08592 2.08885 2.08925 2.10506 2.07887 2.10527 2.09904 2.10710 2.08863 2.08745 1.94502 1.93801 1.94549 1.87502 1.88706 1.86989 1.94935 1.93926 1.94161 1.88030 1.88183 1.86803 -1.29932 0.89190 2.93301 1.43794 -2.76830 -0.69463 -2.58227 -0.50533 1.56835 -2.89355 1.22047 -0.85870 1.11228 -1.05689 -3.13605 1.71219 -0.42896 -2.49410 -1.71497 2.42706 0.36193 -0.23985 2.91447 -3.09638 0.05794 -3.06029 1.13744 -0.86230 1.03961 -1.04585 -3.04559 -1.07723 3.12050 1.12076 -1.05520 1.08982 3.13254 1.10197 -3.03619 -0.99347 -3.04874 -0.90372 1.13900 3.10327 -1.09504 0.99203 -0.98326 1.10162 -3.09450 1.08568 -3.11263 -1.02556 -0.94539 -3.04215 1.15308 -3.09461 1.09182 -0.99613 1.11899 -0.97777 -3.06573 -3.13859 -0.00657 -0.00971 3.12230 3.12498 -0.01605 -0.00436 3.13780 0.01745 -3.11603 -3.11467 0.03503 0.01045 -3.13008 -3.13171 0.01095 -0.01126 3.12835 3.12215 -0.02143 -2.79108 1.40245 -0.68103 0.35870 -1.73095 2.46876 -0.00259 3.14099 3.13795 -0.00166 -0.04577 2.05434 -2.14944 3.09690 -1.08618 0.99322</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="211">0.00010 0.00005 0.00006 0.00004 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00008 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="211">0.00008 0.00017 0.00030 0.00012 -0.00005 0.00013 0.00003 -0.00004 -0.00004 0.00026 0.00002 0.00002 -0.00006 -0.00007 0.00012 -0.00003 0.00004 0.00008 -0.00024 -0.00001 -0.00009 -0.00012 -0.00011 -0.00013 -0.00010 -0.00008 -0.00005 -0.00006 -0.00013 0.00001 -0.00012 0.00000 -0.00006 -0.00002 -0.00005 -0.00008 -0.00011 -0.00011 -0.00010 -0.00010 -0.00012 -0.00011 -0.00019 -0.00022 -0.00016 -0.00008 -0.00013 -0.00049 0.00012 -0.00011 -0.00030 -0.00041 0.00004 0.00067 -0.00014 -0.00022 0.00011 -0.00015 0.00018 0.00022 -0.00036 0.00010 -0.00019 0.00035 -0.00016 0.00028 -0.00001 -0.00010 0.00005 0.00007 -0.00010 0.00008 0.00018 -0.00015 -0.00002 -0.00007 0.00001 -0.00014 -0.00004 0.00017 0.00008 -0.00001 0.00012 -0.00007 0.00005 0.00000 -0.00009 -0.00005 -0.00003 0.00007 0.00011 -0.00007 -0.00004 0.00007 -0.00007 -0.00001 -0.00012 -0.00002 0.00014 0.00001 0.00002 -0.00003 -0.00001 -0.00017 -0.00010 0.00004 0.00014 0.00010 -0.00011 -0.00002 -0.00013 0.00010 0.00011 0.00007 0.00253 0.00202 0.00259 -0.00041 -0.00082 -0.00063 -0.00105 -0.00146 -0.00127 0.00098 0.00096 0.00088 0.00163 0.00162 0.00154 -0.00034 -0.00063 -0.00091 -0.00170 -0.00199 -0.00227 0.00067 0.00017 0.00195 0.00145 -0.00030 0.00015 -0.00012 0.00005 0.00049 0.00023 -0.00057 -0.00012 -0.00039 0.00080 0.00094 0.00137 0.00057 0.00070 0.00114 0.00083 0.00097 0.00140 0.00131 0.00123 0.00124 0.00123 0.00115 0.00116 0.00131 0.00122 0.00124 0.00071 0.00057 0.00065 0.00074 0.00060 0.00068 0.00077 0.00063 0.00071 -0.00070 -0.00162 -0.00020 -0.00112 0.00077 0.00087 0.00029 0.00038 -0.00012 0.00009 0.00079 0.00101 -0.00006 -0.00014 -0.00015 -0.00023 0.00036 0.00025 0.00014 0.00004 -0.00023 -0.00017 -0.00013 -0.00002 0.00005 0.00009 -0.00027 -0.00016 -0.00019 -0.00008 0.00013 0.00017 0.00016 0.00005 0.00009 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="211">0.00017 -0.00005 0.00012 0.00014 0.00009 -0.00008 -0.00002 -0.00003 -0.00001 -0.00007 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00006 0.00002 0.00005 0.00003 0.00001 0.00003 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00003 0.00005 0.00034 -0.00007 -0.00016 -0.00014 -0.00013 -0.00010 0.00024 -0.00001 0.00004 0.00006 -0.00006 0.00017 -0.00019 0.00018 0.00000 0.00000 -0.00012 -0.00003 -0.00006 0.00003 0.00001 0.00008 -0.00014 0.00003 -0.00001 -0.00008 0.00005 -0.00010 0.00000 0.00012 0.00001 -0.00015 0.00004 0.00011 0.00003 -0.00009 0.00020 0.00007 -0.00007 -0.00015 -0.00005 -0.00002 0.00010 -0.00005 0.00004 -0.00003 -0.00005 -0.00006 0.00012 -0.00014 0.00004 0.00010 0.00002 -0.00008 0.00006 0.00008 0.00002 -0.00010 -0.00002 0.00002 -0.00001 0.00005 0.00003 0.00000 0.00003 -0.00007 -0.00004 0.00007 0.00003 0.00002 -0.00004 -0.00007 -0.00003 0.00150 0.00145 0.00128 -0.00077 -0.00080 -0.00088 -0.00121 -0.00124 -0.00131 -0.00062 -0.00060 -0.00058 -0.00018 -0.00016 -0.00014 -0.00093 -0.00078 -0.00082 -0.00088 -0.00072 -0.00077 0.00055 0.00028 0.00055 0.00027 -0.00114 -0.00118 -0.00104 -0.00115 -0.00118 -0.00104 -0.00099 -0.00102 -0.00088 -0.00207 -0.00214 -0.00220 -0.00209 -0.00216 -0.00222 -0.00204 -0.00212 -0.00218 0.00029 0.00035 0.00023 0.00030 0.00036 0.00024 0.00040 0.00045 0.00033 0.00023 0.00034 0.00031 0.00030 0.00040 0.00038 0.00014 0.00025 0.00023 -0.00017 -0.00014 0.00011 0.00013 0.00007 0.00028 -0.00019 0.00002 0.00002 -0.00014 -0.00001 -0.00017 0.00015 0.00026 -0.00006 0.00005 -0.00006 0.00002 0.00010 0.00018 -0.00122 -0.00132 -0.00128 -0.00138 -0.00148 -0.00144 -0.00002 -0.00010 -0.00013 -0.00021 0.00000 0.00002 0.00001 0.00011 0.00013 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="211">0.00025 0.00012 0.00043 0.00026 0.00005 0.00005 0.00001 -0.00007 -0.00005 0.00019 -0.00002 0.00004 -0.00003 -0.00004 0.00010 -0.00004 0.00000 0.00002 -0.00023 0.00004 -0.00006 -0.00011 -0.00008 -0.00008 -0.00008 -0.00007 -0.00004 -0.00006 -0.00012 -0.00003 -0.00013 0.00000 -0.00001 -0.00002 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00007 -0.00007 0.00023 -0.00025 -0.00038 -0.00031 -0.00009 -0.00010 -0.00012 0.00011 -0.00007 -0.00025 -0.00046 0.00021 0.00048 0.00005 -0.00022 0.00011 -0.00027 0.00015 0.00016 -0.00033 0.00010 -0.00012 0.00022 -0.00013 0.00028 -0.00009 -0.00004 -0.00005 0.00007 0.00002 0.00010 0.00003 -0.00011 0.00010 -0.00004 -0.00008 0.00005 0.00003 0.00010 -0.00007 -0.00006 0.00010 0.00003 0.00000 0.00004 -0.00011 -0.00010 -0.00009 0.00019 -0.00003 -0.00002 0.00006 0.00009 -0.00014 0.00006 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00004 0.00004 -0.00014 -0.00010 0.00008 0.00007 0.00006 -0.00004 0.00001 -0.00011 0.00006 0.00004 0.00004 0.00403 0.00347 0.00386 -0.00118 -0.00162 -0.00150 -0.00226 -0.00270 -0.00258 0.00036 0.00036 0.00030 0.00145 0.00146 0.00140 -0.00127 -0.00140 -0.00173 -0.00258 -0.00271 -0.00304 0.00121 0.00044 0.00251 0.00174 -0.00144 -0.00103 -0.00115 -0.00110 -0.00069 -0.00082 -0.00156 -0.00114 -0.00127 -0.00127 -0.00120 -0.00083 -0.00152 -0.00146 -0.00109 -0.00122 -0.00115 -0.00078 0.00161 0.00157 0.00147 0.00154 0.00150 0.00140 0.00171 0.00167 0.00157 0.00094 0.00091 0.00096 0.00104 0.00100 0.00106 0.00091 0.00088 0.00094 -0.00087 -0.00176 -0.00009 -0.00099 0.00085 0.00115 0.00010 0.00040 -0.00010 -0.00005 0.00078 0.00084 0.00008 0.00011 -0.00022 -0.00019 0.00029 0.00027 0.00024 0.00022 -0.00145 -0.00149 -0.00141 -0.00140 -0.00143 -0.00135 -0.00029 -0.00026 -0.00032 -0.00030 0.00012 0.00018 0.00017 0.00015 0.00021 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.78567 1.87733 2.79733 2.81646 1.94470 2.77611 2.65962 1.92675 2.93023 2.92498 2.08983 2.09402 2.10383 2.08951 2.08938 2.91558 2.93622 2.09388 2.68880 2.69790 2.08847 2.09368 2.08569 2.08868 2.09007 2.09276 2.67823 2.06937 2.66304 2.07642 2.67250 2.87362 2.68571 2.87312 2.07339 2.08621 2.09304 2.08810 2.08605 2.09125 2.09050 1.88496 2.04405 1.96067 1.92999 2.19326 2.03002 2.02648 1.90629 1.95363 1.81534 1.96691 1.92148 1.89413 1.96105 1.89418 1.98893 1.87957 1.87126 1.86362 1.97982 1.91586 1.89973 1.90896 1.86723 1.88971 1.90027 1.98401 1.86195 1.93715 1.88889 1.88789 2.13676 2.07383 2.07254 1.93849 1.93033 1.92861 1.87867 1.90068 1.88547 1.94470 1.93880 1.92667 1.88041 1.88823 1.88285 2.10346 2.10009 2.07959 2.11538 2.08183 2.08597 2.08893 2.08911 2.10511 2.07884 2.10527 2.09908 2.10709 2.08867 2.08742 1.94506 1.93787 1.94539 1.87510 1.88713 1.86996 1.94932 1.93927 1.94150 1.88036 1.88187 1.86807 -1.29529 0.89536 2.93687 1.43677 -2.76992 -0.69613 -2.58453 -0.50803 1.56576 -2.89319 1.22083 -0.85839 1.11373 -1.05543 -3.13465 1.71092 -0.43037 -2.49583 -1.71755 2.42435 0.35889 -0.23864 2.91491 -3.09387 0.05968 -3.06173 1.13641 -0.86345 1.03851 -1.04653 -3.04640 -1.07879 3.11935 1.11949 -1.05647 1.08862 3.13171 1.10045 -3.03765 -0.99456 -3.04996 -0.90487 1.13822 3.10488 -1.09346 0.99350 -0.98172 1.10312 -3.09310 1.08739 -3.11095 -1.02400 -0.94445 -3.04125 1.15404 -3.09357 1.09282 -0.99507 1.11990 -0.97689 -3.06479 -3.13946 -0.00833 -0.00981 3.12131 3.12583 -0.01490 -0.00426 3.13820 0.01735 -3.11608 -3.11389 0.03587 0.01054 -3.12996 -3.13193 0.01076 -0.01096 3.12862 3.12239 -0.02121 -2.79254 1.40097 -0.68243 0.35730 -1.73239 2.46740 -0.00287 3.14073 3.13763 -0.00195 -0.04565 2.05453 -2.14928 3.09705 -1.08596 0.99342</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000101 0.000018 0.009110 0.002179</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">-6.077969e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 34 5 7 24 6 8 25 5 6 18 19 20 21 22 9 10 23 11 12 26 27 28 29 30 31 13 32 14 33 15 16 15 17 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.474 0.9934 1.4801 1.4903 1.0291 1.469 1.4074 1.0196 1.5506 1.5477 1.1059 1.1081 1.1133 1.1057 1.1056 1.5429 1.5538 1.108 1.423 1.4276 1.1052 1.108 1.1037 1.1053 1.1061 1.1075 1.4173 1.0951 1.4093 1.0988 1.4143 1.5207 1.4212 1.5204 1.0972 1.104 1.1076 1.105 1.1039 1.1067 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">4 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 19 3 3 3 4 4 21 2 2 2 9 9 10 3 3 11 7 7 7 26 26 27 7 7 7 29 29 30 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 13 13 13 36 36 37 14 14 14 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">34 7 24 24 8 25 25 5 6 18 6 18 18 4 19 20 19 20 20 4 21 22 21 22 22 9 10 23 10 23 23 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 16 16 15 17 17 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">107.9874 117.13 112.3599 110.5981 125.6695 116.3171 116.1158 109.2159 111.9386 104.0257 112.722 110.0805 108.4979 112.3569 108.5411 113.9507 107.7064 107.2064 106.7686 113.4544 109.7646 108.853 109.363 106.9921 108.2566 108.8829 113.6776 106.6846 110.9865 108.2247 108.1625 122.4257 118.8283 118.7421 111.0692 110.604 110.4982 107.6379 108.895 108.0338 111.4267 111.0794 110.3883 107.7393 108.1855 107.8862 120.5252 120.3316 119.1409 121.204 119.2817 119.5143 119.6822 119.7052 120.6109 119.1107 120.6232 120.2661 120.7279 119.6696 119.6024 111.4412 111.0398 111.4681 107.431 108.1207 107.137 111.6898 111.1115 111.2459 107.7331 107.8206 107.0303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">34 34 34 7 7 7 24 24 24 5 5 5 24 24 24 8 8 8 25 25 25 6 6 25 25 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 3 3 12 12 3 3 11 11 8 8 32 32 8 8 33 33 11 11 16 16 11 11 11 15 15 15 12 12 17 17 12 12 12 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 6 18 4 19 20 4 19 20 9 10 23 9 10 23 4 21 22 4 21 22 11 12 11 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 16 15 16 15 17 15 17 14 35 14 35 36 37 38 36 37 38 13 35 13 35 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-74.4453 51.1018 168.0488 82.3881 -158.6121 -39.7991 -147.9532 -28.9534 89.8596 -165.7881 69.9276 -49.1997 63.7291 -60.5552 -179.6826 98.1014 -24.5779 -142.9014 -98.2604 139.0604 20.7368 -13.7424 166.9868 -177.4096 3.3195 -175.3418 65.1704 -49.4062 59.5652 -59.9226 -174.4992 -61.7209 178.7914 64.2147 -60.4586 62.4421 179.4814 63.1383 -173.9609 -56.9216 -174.68 -51.7792 65.2601 177.8044 -62.741 56.8392 -56.3365 63.1181 -177.3017 62.2049 -178.3405 -58.7604 -54.1671 -174.3026 66.0665 -177.3079 62.5566 -57.0743 64.1132 -56.0223 -175.6532 -179.828 -0.3767 -0.5566 178.8947 179.0481 -0.9193 -0.2499 179.7827 1.0001 -178.5351 -178.4577 2.0071 0.5989 -179.3402 -179.4337 0.6271 -0.645 179.2411 178.8859 -1.228 -159.9174 80.3545 -39.0199 20.5518 -99.1763 141.4493 -0.1483 179.9655 179.7911 -0.0951 -2.6224 117.7051 -123.1541 177.4392 -62.2333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.925704"
                                 y3="1.674691"
                                 z3="0.278799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.44428"
                                 y3="-1.035922"
                                 z3="0.272908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.241855"
                                 y3="-1.017042"
                                 z3="-0.236579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.675563"
                                 y3="0.588551"
                                 z3="-0.272506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.427928"
                                 y3="-0.126469"
                                 z3="0.873041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.770846"
                                 y3="-0.357821"
                                 z3="-1.095857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.776833"
                                 y3="-0.39434"
                                 z3="0.044622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.592854"
                                 y3="-0.601453"
                                 z3="-0.263618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.612517"
                                 y3="-1.355185"
                                 z3="-0.812624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.518931"
                                 y3="-0.045774"
                                 z3="1.345962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.951626"
                                 y3="0.711741"
                                 z3="-0.621866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.578858"
                                 y3="-1.515327"
                                 z3="0.176184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.291643"
                                 y3="1.109805"
                                 z3="-0.532691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.910369"
                                 y3="-1.099969"
                                 z3="0.261409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.271733"
                                 y3="0.209681"
                                 z3="-0.09418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.672537"
                                 y3="2.502808"
                                 z3="-0.922788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.967512"
                                 y3="-2.049747"
                                 z3="0.730072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.387767"
                                 y3="1.113638"
                                 z3="-0.952282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.711758"
                                 y3="-0.713739"
                                 z3="1.486278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.853332"
                                 y3="0.645132"
                                 z3="1.552118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.296842"
                                 y3="0.221829"
                                 z3="-1.919798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.420954"
                                 y3="-1.128342"
                                 z3="-1.572687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.601351"
                                 y3="0.550987"
                                 z3="-0.533945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.547927"
                                 y3="-1.870935"
                                 z3="0.85656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.084294"
                                 y3="-2.016787"
                                 z3="-0.123717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.54892"
                                 y3="-0.885334"
                                 z3="-1.129564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.868937"
                                 y3="-2.273893"
                                 z3="-0.275111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.063371"
                                 y3="-1.651152"
                                 z3="-1.715854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.943329"
                                 y3="0.652067"
                                 z3="1.963984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.482367"
                                 y3="0.430305"
                                 z3="1.133975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.725624"
                                 y3="-0.93274"
                                 z3="1.952719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.195782"
                                 y3="1.420169"
                                 z3="-0.955733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.306345"
                                 y3="-2.527004"
                                 z3="0.452034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.164833"
                                 y3="1.343559"
                                 z3="0.809368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.308081"
                                 y3="0.521369"
                                 z3="-0.028831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.618178"
                                 y3="2.824004"
                                 z3="-0.468048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.793241"
                                 y3="2.577968"
                                 z3="-2.013515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.90764"
                                 y3="3.236002"
                                 z3="-0.631597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.575178"
                                 y3="-3.048831"
                                 z3="0.956042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.453657"
                                 y3="-1.677615"
                                 z3="1.643286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.75353"
                                 y3="-2.173083"
                                 z3="-0.028375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.700092 0.000000 2.978965 3.721226 0.000000 1.430359 2.462671 2.501142 0.000000 2.419500 1.490046 3.025247 1.545828 0.000000 2.458610 3.079056 1.482732 1.546622 2.583796 0.000000 4.378004 1.496476 5.064984 3.268718 2.505072 4.165328 0.000000 3.437758 5.084225 1.413734 3.478324 4.205269 2.517748 6.380503 0.000000 5.686613 2.445723 5.892354 4.423736 3.806943 4.951438 1.535077 7.265459 0.000000 5.019619 2.536930 6.052640 4.218209 3.128013 5.348286 1.538081 7.312798 2.526422 0.000000 3.165043 5.742016 2.461799 3.646057 4.702960 2.963188 6.851261 1.407671 7.843777 7.762435 0.000000 4.740116 6.042961 2.424921 4.767360 5.242370 3.765425 7.441781 1.414495 8.252394 8.312770 2.447475 0.000000 4.331700 7.115180 3.729929 5.001254 6.018135 4.356019 8.227761 2.426250 9.243300 9.082451 1.400733 2.811029 0.000000 5.575540 7.354937 3.703088 5.859932 6.441724 4.930185 8.718508 2.427972 9.586659 9.549831 2.810541 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0572016 0.1690011 0.1551414</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.01841 -0.00817 0.05615 0.05876 0.08396 0.09659 0.09879 0.10338 0.10686 0.11129 0.11387 0.11669 0.12036 0.12873 0.13048 0.14247 0.14958 0.15313 0.15787 0.16202 0.16314 0.16568 0.17097 0.17515 0.17682 0.18026 0.18497 0.19030 0.19227 0.20152 0.20331 0.20651 0.21396 0.21506 0.22168 0.23588 0.24304 0.25484 0.26042 0.26214 0.26791 0.27466 0.27747 0.28690 0.29272 0.30491 0.30801 0.31605 0.31932 0.32535 0.33854 0.34354 0.34968 0.35523 0.35897 0.36843 0.37032 0.38308 0.38759 0.39366 0.40566 0.41003 0.41671 0.42589 0.43011 0.43353 0.43897 0.44902 0.45009 0.46563 0.47517 0.48539 0.48721 0.49980 0.50429 0.51590 0.52025 0.55169 0.55835 0.61574 0.62728 0.63715 0.65075 0.66975 0.67669 0.68839 0.71198 0.71752 0.74726 0.78158 0.79071 0.80539 0.82455 0.83743 0.86438 0.87534 0.90190 0.91247 0.91632 0.92218 0.94090 0.95273 0.96183 0.98406 0.99657 1.00641 1.02085 1.04347 1.05301 1.05645 1.07285 1.08169 1.09339 1.09615 1.10380 1.11610 1.12347 1.12687 1.13607 1.14067 1.14872 1.17715 1.19386 1.22441 1.26013 1.26031 1.27239 1.31568 1.32407 1.33925 1.34679 1.44135 1.47144 1.51133 1.56095 1.74693 22.32637 22.47834 22.51740 22.56711 22.58857 22.61708 22.63815 22.65178 22.65556 22.66179 22.67193 22.71819 22.73850 22.83313 31.50761 31.55132 41.53406</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="218">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="218"
                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.411011"
                                 y3="-1.0240"
                                 z3="0.436113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.18994"
                                 y3="-0.88883"
                                 z3="-0.345461">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.702637"
                                 y3="0.755835"
                                 z3="-0.068525">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a37"
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                                 z3="-2.15808">
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                                 id="a38"
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                                 z3="-0.736916">
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                           </atom>
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                                 id="a39"
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                                 id="a40"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 z3="-0.031101">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.371480 0.000000 5.908249 3.497694 7.002822 4.993600 4.155345 6.035828 2.207669 8.268892 2.835620 1.106060 8.731499 9.312197 10.097358 10.596818 10.943651 10.807286 11.757908 4.555690 5.035452 3.768055 6.705737 5.658632 2.497023 3.806593 7.006376 2.615394 3.239771 3.830771 1.786084 0.000000 5.905901 2.869267 6.487844 4.947248 3.681652 5.849468 2.199934 7.782349 2.781741 1.107479 8.490706 8.612372 9.837551 9.933252 10.481367 10.752113 10.934135 4.898520 4.242800 3.438372 6.738396 5.442354 3.096256 2.687216 6.269316 3.084354 2.607628 3.810681 1.792297 1.789498 0.000000 2.672795 5.531843 2.741436 3.217446 4.535627 2.737600 6.441909 2.190426 7.394251 7.461697 1.095097 3.451823 2.172440 3.937253 3.435329 2.728805 5.457523 3.711342 4.511312 5.077238 2.194847 3.770132 5.961770 6.213859 3.745922 8.166664 8.014117 6.977027 7.105468 8.170538 8.140070 0.000000 5.226225 5.772412 2.657989 5.072542 5.263504 4.109630 7.209149 2.186344 7.779145 8.219043 3.447566 1.098815 3.928326 2.172380 3.436723 5.448751 2.747769 6.075691 4.466590 6.139412 4.553797 4.513697 7.397246 5.750075 2.339145 8.846614 7.825292 7.344952 8.079745 9.226345 8.350537 4.361078 0.000000 0.993376 4.109627 2.589136 2.015873 2.746616 2.610583 5.103278 2.765976 6.358560 5.760248 2.707690 3.892454 3.804603 4.718006 4.672006 4.561118 6.070286 2.867895 2.596545 3.010087 2.967942 3.617676 4.840645 4.683380 3.351057 7.168780 6.842972 6.285719 5.197556 6.583728 6.344998 2.418854 4.444468 0.000000 6.408219 8.910936 5.344420 7.075494 7.918637 6.340900 10.155679 3.937671 11.011043 11.111590 3.441537 3.433916 2.177245 2.182748 1.097221 2.754864 2.753064 7.858349 7.348609 8.495159 6.073888 7.204767 9.940484 9.236019 5.844561 11.947779 11.362813 10.541652 10.701064 11.996140 11.541036 4.338282 4.342109 5.621603 0.000000 5.888461 9.114788 5.892566 6.840865 7.969903 6.404907 10.124477 4.632055 11.126422 11.011582 3.441844 4.868997 2.181421 4.091695 2.681034 1.104011 5.092909 7.370550 7.671808 8.353108 5.868809 7.404952 9.670642 9.664859 6.697157 11.922885 11.680273 10.703731 10.499077 11.751720 11.639419 3.763449 5.948973 5.351157 2.446872 0.000000 5.556415 8.553203 5.387089 6.253492 7.580238 5.620202 9.439204 4.299464 10.297130 10.487522 3.004225 4.847935 2.179135 4.403591 3.148524 1.107632 5.617442 6.611537 7.467759 8.076326 4.851354 6.517757 8.883690 9.206383 6.259224 11.029666 10.941778 9.757226 10.108958 11.146144 11.189040 3.050948 5.923138 5.226189 3.304998 1.782781 0.000000 4.450945 7.905326 5.109240 5.479729 6.727033 5.274394 8.759602 4.131217 9.829092 9.602216 2.740255 4.869450 2.182513 4.590702 3.390301 1.105005 5.908747 5.862122 6.623511 7.017997 4.676350 6.316997 8.202444 8.573234 6.050932 10.543551 10.476610 9.466550 9.070558 10.260761 10.323571 2.549537 5.949237 4.124880 3.694192 1.788499 1.780216 0.000000 7.217276 8.122758 4.954924 7.320394 7.536251 6.390846 9.576719 4.079261 10.142376 10.520579 4.882759 2.653357 4.647770 2.184239 3.474079 6.005340 1.103927 8.328495 6.658448 8.317066 6.664275 6.855121 9.769817 8.029736 4.728434 11.218263 10.127688 9.697149 10.315489 11.551177 10.597109 5.960537 2.389495 6.325039 3.825466 6.101484 6.502829 6.758204 0.000000 7.284426 8.916685 5.642256 7.733815 8.067341 7.014896 10.346429 4.499319 11.117016 11.181667 4.866362 3.264039 4.219000 2.179093 2.887353 5.323332 1.106677 8.733724 7.196269 8.686524 7.174480 7.698944 10.435726 8.922343 5.678202 12.166230 11.193730 10.742751 10.813227 12.200387 11.344268 5.935795 3.495896 6.332698 2.838562 5.131364 5.983281 6.067548 1.785385 0.000000 7.753619 9.202465 5.691077 8.007982 8.523663 6.993250 10.591910 4.529421 11.183187 11.624731 4.876402 3.296485 4.198606 2.180483 2.853911 5.278596 1.106285 8.922354 7.766584 9.294087 6.987921 7.559204 10.621782 9.269048 5.723138 12.217139 11.305287 10.645648 11.389309 12.602513 11.833152 5.952858 3.543217 6.896505 2.775186 5.189191 5.625389 6.216416 1.786065 1.779252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0027259 0.1682432 0.1541557</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= 211 211 211 211 211 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11325 NPrTT= 56374 LenC2= 9752 LenP2D= 30782.</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= 218 RedAO= T EigKep= 6.02D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 211 211 211 211 211 MxSgAt= 41 MxSgA2= 41.</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">-731.209610200406</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.337167096178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127556895773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.593373450499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256206354321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.603821166363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010447715864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.614089820246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010268653883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615243553345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001153733099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615264083376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020530031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615267666275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003582900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312447906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044781631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312801855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312835076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312927806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312932481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312932718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312932755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.615312932755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-731.615312933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.283641632957e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.113107995568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.447841953293e+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=290339696.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163820 IEndB=      163820 NGot=   402653184 MDV=   117565109</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565109 LenY=   117517144</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=  23871 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">4.79299813e-01 -9.03326945e-01 2.08656998e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 7 7 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">-0.013120201 0.026710658 0.007333813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002458658 0.009040408 0.006963287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003131047 0.006175350 -0.015728049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008674954 -0.004642228 -0.004352824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002614697 -0.005018928 -0.009040293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009559464 -0.004340850 -0.002723166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002771228 -0.004340415 -0.005911678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014130088 -0.010035972 0.007550973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451255 0.003559366 -0.006773200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724149 0.005926809 0.000702753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496533 -0.000380161 -0.000879628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001588123 0.008247898 -0.002705823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004391402 0.004821554 -0.000708792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003516521 -0.007964680 0.001482787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003052420 0.001022033 -0.000249709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001921327 0.010549210 -0.003128718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007563146 -0.006640294 0.003427798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589911 -0.008472457 0.002700155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618519 0.000871597 -0.003928030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000402049 0.000843591 -0.002182431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282256 -0.002796558 0.004487244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002672632 0.003273113 0.004490288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169506 -0.008072764 0.004111504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004268177 -0.006450539 0.001381576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200373 -0.002788315 0.002959851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006865398 0.002893710 -0.001207564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954335 -0.005649352 0.006301568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003432260 0.000095962 -0.003100427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003439468 0.004096231 0.003702794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006134489 0.003577085 -0.001966491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299998 -0.008474152 0.002508717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826888 0.003148098 -0.000775231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866988 -0.008406285 0.002481267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003482739 -0.004092238 0.003125770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007840564 0.002744447 0.000923535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004321195 -0.000136725 0.001785561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000742206 0.001701604 -0.005113803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003514361 0.002303161 0.000426330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002869999 -0.003823838 0.000662128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003001813 0.001369640 0.003642903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004149743 -0.000444773 -0.002676745</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026710658</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005479832</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624303497201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624456180687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152683486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624452120667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004060020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624457592295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005471628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676279468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218687173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676476451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676516770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676692543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676700200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676700416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676700418</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">-731.624676700433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-731.624676700</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.277848568806e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.093485557027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.438312152083e+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=290339696.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163820 IEndB=      163820 NGot=   402653184 MDV=   117565109</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565109 LenY=   117517144</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=  23871 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">
                  <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="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.277848568806D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3129.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T03:03:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N N 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</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">6PY</scalar>
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                           <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>
                        </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="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13235 0.85947 0.94556 0.91451 1.07808 1.11831 1.23951 0.30021 0.41017 0.44726 1.15935 0.83107 0.82887 0.76140 0.95637 0.94675 1.14232 0.16965 0.16137 0.37287 1.15907 0.83126 0.80780 0.74590 0.94997 0.99918 1.17296 0.12731 0.21506 0.43309 1.17451 0.81403 0.75043 0.51024 0.83997 0.82029 0.86510 0.09973 0.10212 0.07663 1.17434 0.81419 0.73319 0.62636 0.86658 0.87698 0.88547 0.13268 0.17927 0.16417 1.17430 0.81424 0.73134 0.63354 0.85538 0.90500 0.88414 0.10741 0.19093 0.14097 1.17441 0.81420 0.73474 0.53299 0.79755 0.89734 0.87499 0.03269 0.12256 0.07272 1.17443 0.81405 0.76877 0.28729 0.83306 0.92863 0.80106 -0.06338 -0.17629 0.14622 1.17427 0.81429 0.72676 0.68608 0.91224 0.88704 0.90308 0.21142 0.17689 0.19853 1.17427 0.81434 0.72636 0.67956 0.89873 0.91406 0.88808 0.19607 0.21590 0.17309 1.17428 0.81404 0.73958 0.56641 0.92058 0.89553 0.83332 0.14145 0.20899 0.28171 1.17430 0.81406 0.73975 0.57244 0.90774 0.89691 0.83709 0.22232 0.22963 0.28068 1.17444 0.81398 0.75840 0.39100 0.91578 0.88577 0.76413 -0.23935 -0.11857 0.16515 1.17444 0.81402 0.76037 0.36742 0.90661 0.89484 0.76649 -0.20386 -0.16148 0.16218 1.17433 0.81403 0.74177 0.57830 0.91811 0.89348 0.82159 0.25332 0.14903 0.25652 1.17420 0.81430 0.72332 0.73531 0.92702 0.88249 0.92002 0.24389 0.17414 0.23123 1.17420 0.81431 0.72348 0.73321 0.90968 0.90129 0.91782 0.20955 0.20951 0.22450 0.51954 0.26400 0.51420 0.26793 0.51269 0.26648 0.51372 0.25157 0.50899 0.24579 0.51959 0.27441 0.50620 0.23972 0.50101 0.21201 0.51008 0.28236 0.51001 0.29249 0.50994 0.25862 0.51164 0.26392 0.50960 0.27591 0.50966 0.28999 0.51407 0.21473 0.51642 0.26515 0.48288 0.16468 0.51653 0.25098 0.51127 0.26830 0.50758 0.26133 0.50971 0.26227 0.51212 0.26933 0.50810 0.26366 0.50849 0.26415</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N N 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="41">-0.445431 -0.330013 -0.441598 -0.053055 -0.453226 -0.437251 -0.054193 0.486153 -0.690604 -0.680472 -0.575894 -0.674916 0.489293 0.518968 -0.600472 -0.825925 -0.817538 0.216455 0.217872 0.220833 0.234712 0.245224 0.205991 0.254083 0.286975 0.207559 0.197501 0.231448 0.224440 0.214489 0.200343 0.271195 0.218431 0.352439 0.232491 0.220431 0.231089 0.228022 0.218552 0.228237 0.227359</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">6.97568217e-01 -9.51213913e-01 1.25518118e-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">1.7730 -2.4177 0.3190</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0151</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.4341 -104.1246 -106.0955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6115 -0.7592 -6.0625</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1172 -2.5732 -4.5441 -3.6115 -0.7592 -6.0625</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5256 23.3780 10.6625 -14.5240 15.1484 10.8602 4.9669 18.2919 4.9336 -2.2064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7703.1520 -1205.2189 -508.0153 184.4578 -217.9762 159.0484 53.6110 -192.2424 79.3690 -1514.2119 -1471.0944 -284.2757 -30.2300 -48.9489 49.0170</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">-731.6246767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.661E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.733E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.2915003,-1.9130905,-3.3784098,-2.685062,-0.5644684,-4.5073449</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H24N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6975682 -0.9512139 0.1255181</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.86131418"
                        y3="1.77595215"
                        z3="0.58275182">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000061813 0.000062372 -0.000024053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010959 -0.000096333 -0.000016355</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000016519 -0.000005614 -0.000012643</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000008049 -0.000013587 0.000007104</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000016586 0.000005360 0.000002506</array>
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                  </atom>
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                        id="a2"
                        x3="3.41101061"
                        y3="-1.02399988"
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                        id="a41"
                        x3="-5.68606163"
                        y3="-2.33180476"
                        z3="-0.0311015"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209585</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24N2O)]</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">
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                        z3="-0.34546"/>
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                        id="a10"
                        x3="5.65447"
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                        z3="-0.67904"/>
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                        x3="-2.5097"
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                        x3="-3.36699"
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                        z3="-0.61847"/>
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                        id="a14"
                        x3="-3.87805"
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                        id="a15"
                        x3="-4.30148"
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                        x3="-4.89105"
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                        z3="-1.83444"/>
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                  <atom elementType="H"
                        id="a31"
                        x3="5.92568"
                        y3="-1.00019"
                        z3="1.81762"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.27221"
                        y3="1.54071"
                        z3="-1.00991"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.17625"
                        y3="-2.47424"
                        z3="0.43295"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.07771"
                        y3="1.31635"
                        z3="0.98465"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.36498"
                        y3="0.42381"
                        z3="-0.1030"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.81702"
                        y3="2.74822"
                        z3="-0.63595"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.90758"
                        y3="2.56288"
                        z3="-2.15808"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.11335"
                        y3="3.28307"
                        z3="-0.73692"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.41705"
                        y3="-3.13348"
                        z3="0.93686"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.38811"
                        y3="-1.81294"
                        z3="1.64453"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.68606"
                        y3="-2.33181"
                        z3="-0.0311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/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-5999.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=000209585-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">000209585</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 14 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="41">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 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="41">0 2 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000282 0.000069 0.082540 0.027014</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">-2.220114e-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">1195.7638408937</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="0.861314"
                                 y3="1.775952"
                                 z3="0.582752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.411011"
                                 y3="-1.0240"
                                 z3="0.436113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.18994"
                                 y3="-0.88883"
                                 z3="-0.345461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.702637"
                                 y3="0.755835"
                                 z3="-0.068525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.459512"
                                 y3="-0.051053"
                                 z3="1.018008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.883007"
                                 y3="-0.14729"
                                 z3="-1.021444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.747187"
                                 y3="-0.506285"
                                 z3="0.026834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.546089"
                                 y3="-0.51474"
                                 z3="-0.304162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.439297"
                                 y3="-1.559158"
                                 z3="-0.863622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.654471"
                                 y3="-0.106085"
                                 z3="1.223037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.991145"
                                 y3="0.783812"
                                 z3="-0.679038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.509704"
                                 y3="-1.46771"
                                 z3="0.14469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.366987"
                                 y3="1.118584"
                                 z3="-0.618472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.878045"
                                 y3="-1.140139"
                                 z3="0.224855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.301479"
                                 y3="0.160322"
                                 z3="-0.161645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.826092"
                                 y3="2.500931"
                                 z3="-1.055188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.891047"
                                 y3="-2.160612"
                                 z3="0.718906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.418499"
                                 y3="1.344287"
                                 z3="-0.672077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.706229"
                                 y3="-0.606506"
                                 z3="1.611215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.931053"
                                 y3="0.685723"
                                 z3="1.70669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.45672"
                                 y3="0.46913"
                                 z3="-1.834441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.589755"
                                 y3="-0.870149"
                                 z3="-1.469028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.563759"
                                 y3="0.398786"
                                 z3="-0.585468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.511919"
                                 y3="-1.867867"
                                 z3="1.016353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.016852"
                                 y3="-1.855386"
                                 z3="-0.095159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.419758"
                                 y3="-1.194903"
                                 z3="-1.220669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.614935"
                                 y3="-2.49468"
                                 z3="-0.296537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.808747"
                                 y3="-1.801902"
                                 z3="-1.736391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.146729"
                                 y3="0.612256"
                                 z3="1.892306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.59137"
                                 y3="0.365103"
                                 z3="0.87151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.925679"
                                 y3="-1.000192"
                                 z3="1.817622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.272212"
                                 y3="1.540712"
                                 z3="-1.009907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.176254"
                                 y3="-2.474244"
                                 z3="0.432951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.077706"
                                 y3="1.316348"
                                 z3="0.984645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.364979"
                                 y3="0.423807"
                                 z3="-0.1030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.817016"
                                 y3="2.748218"
                                 z3="-0.63595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.907577"
                                 y3="2.562882"
                                 z3="-2.15808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.113353"
                                 y3="3.283071"
                                 z3="-0.736916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.41705"
                                 y3="-3.133484"
                                 z3="0.936859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.388113"
                                 y3="-1.812939"
                                 z3="1.644531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.686062"
                                 y3="-2.331805"
                                 z3="-0.031101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.789748 0.000000 3.011275 3.687272 0.000000 1.473983 2.518137 2.522591 0.000000 2.466096 1.480060 3.095241 1.550639 0.000000 2.504551 3.046949 1.469030 1.547735 2.579534 0.000000 4.540667 1.490270 4.965900 3.297169 2.534387 4.019907 0.000000 3.439400 5.037876 1.407405 3.496299 4.243581 2.559301 6.301980 0.000000 5.845758 2.467721 5.692639 4.466990 3.833279 4.772636 1.542877 7.085155 0.000000 5.189064 2.548515 6.101640 4.245943 3.202004 5.273164 1.553778 7.372069 2.551836 0.000000 3.273069 5.804742 2.480594 3.744000 4.835836 3.040550 6.896936 1.422970 7.793269 7.928761 0.000000 4.698617 5.944466 2.440626 4.767959 5.240487 3.822809 7.321250 1.427646 8.013219 8.346892 2.452913 0.000000 4.444502 7.186381 3.768007 5.112252 6.163944 4.452783 8.300388 2.466213 9.207662 9.288578 1.417280 2.829535 0.000000 5.576128 7.293042 3.740392 5.901254 6.479184 5.020620 8.650758 2.471639 9.390060 9.640254 2.842358 1.409286 2.464591 0.000000 5.460661 7.825755 4.247265 6.034295 6.866386 5.264292 9.075144 2.840457 9.916254 10.055310 2.448281 2.440243 1.414296 1.421224 0.000000 5.017989 8.186866 5.021533 5.880962 7.093630 5.402761 9.149603 3.854442 10.117730 10.092964 2.541066 4.350023 1.520652 3.859870 2.550071 0.000000 6.971709 8.384273 4.985049 7.252750 7.653131 6.357828 9.803638 3.865787 10.468149 10.755612 4.362718 2.545708 3.855446 1.520403 2.551410 5.100149 0.000000 2.045912 2.796775 3.449267 1.105897 2.192041 2.169008 3.055467 4.394235 4.194270 4.020765 4.445126 5.732506 5.790135 6.828128 6.842545 6.362351 8.224878 0.000000 2.729052 2.112214 2.739296 2.162756 1.108087 2.796331 3.430413 3.775535 4.579100 3.998715 4.566051 4.546038 5.803875 5.778484 6.310595 6.882764 6.836338 3.086478 0.000000 2.595314 2.183547 4.053534 2.159933 1.113316 3.511569 2.746114 5.052666 4.235243 2.877132 5.470773 6.056315 6.727485 7.203709 7.488407 7.522098 8.382278 2.520903 1.783021 0.000000 2.777463 4.014061 2.116432 2.180130 3.523951 1.105739 4.777435 2.705734 5.466490 6.057694 2.725073 4.058076 4.064616 5.061683 5.053124 4.803949 6.483343 2.442451 3.819792 4.325372 0.000000 3.426701 2.640115 2.104772 2.148947 2.759120 1.105599 3.512745 3.364037 3.957300 4.934868 4.022750 4.445979 5.408123 5.730530 6.121908 6.392718 6.960829 2.495130 3.093699 3.782196 1.791916 0.000000 4.119396 2.096849 4.930843 2.929289 2.683532 3.746493 1.108022 6.184166 2.162749 2.171460 6.566869 7.351926 7.963412 8.619105 8.878566 8.661943 9.881562 2.345978 3.741859 2.828789 4.293326 3.351951 0.000000 4.526713 1.029064 4.064088 3.366641 2.099613 3.744887 2.087808 5.399829 2.710054 2.781568 6.339516 6.097529 7.675343 7.467772 8.157844 8.787723 8.413323 3.790026 2.281536 2.708282 4.787778 3.296555 2.968150 0.000000 3.789366 3.534652 1.019630 3.108224 3.234400 2.127398 4.920470 2.069734 5.484633 6.048177 3.367244 2.567354 4.535275 3.972935 4.766076 5.887900 4.984309 4.042110 2.706549 4.265731 2.936317 2.309163 5.098633 3.667575 0.000000 6.555502 3.438996 6.674412 5.232977 4.690801 5.638510 2.197260 8.047194 1.105200 2.782605 8.657480 9.037362 10.074485 10.398908 10.858319 10.893301 11.516460 4.770588 5.530202 4.927195 6.221217 4.847275 2.527461 3.729970 6.534540 0.000000 6.450454 2.748992 6.023099 5.091553 4.201909 5.331686 2.193461 7.429703 1.107987 2.831264 8.291397 8.201165 9.686808 9.603296 10.266572 10.708159 10.560226 5.009581 4.741593 4.618561 6.144632 4.496211 3.092022 2.557196 5.638066 1.786387 0.000000 5.810481 2.697883 5.268326 4.355653 4.021330 4.319760 2.188921 6.640181 1.103741 3.514151 7.351357 7.563721 8.753377 8.929993 9.451263 9.671549 10.012151 4.092011 4.718162 4.644224 4.909923 3.361779 2.495530 3.043635 5.065448 1.797157 1.789709 0.000000 4.629676 2.794736 5.978369 3.965759 2.902673 5.219787 2.211505 7.133611 3.520763 1.105322 7.588840 8.124124 8.890654 9.343331 9.679442 9.631528 10.479628 3.815124 3.660797 2.224651 5.992104 5.113527 2.554366 3.096919 6.029503 3.817989 3.829269 4.371479 0.000000 5.908250 3.497694 7.002823 4.993601 4.155346 6.035829 2.207670 8.268892 2.835619 1.106060 8.731499 9.312197 10.097359 10.596819 10.943651 10.807286 11.757909 4.555690 5.035453 3.768056 6.705738 5.658632 2.497023 3.806593 7.006376 2.615393 3.239771 3.830771 1.786084 0.000000 5.905901 2.869266 6.487844 4.947248 3.681652 5.849468 2.199934 7.782348 2.781740 1.107480 8.490706 8.612373 9.837551 9.933252 10.481367 10.752113 10.934135 4.898520 4.242800 3.438372 6.738396 5.442354 3.096257 2.687216 6.269316 3.084354 2.607628 3.810680 1.792297 1.789498 0.000000 2.672795 5.531844 2.741437 3.217446 4.535628 2.737600 6.441909 2.190426 7.394251 7.461697 1.095097 3.451823 2.172440 3.937253 3.435329 2.728804 5.457523 3.711342 4.511312 5.077238 2.194846 3.770132 5.961770 6.213859 3.745922 8.166665 8.014117 6.977027 7.105468 8.170539 8.140071 0.000000 5.226225 5.772413 2.657989 5.072542 5.263504 4.109630 7.209149 2.186344 7.779145 8.219043 3.447566 1.098815 3.928326 2.172380 3.436723 5.448751 2.747769 6.075691 4.466590 6.139413 4.553797 4.513698 7.397246 5.750075 2.339145 8.846615 7.825292 7.344953 8.079745 9.226346 8.350537 4.361078 0.000000 0.993376 4.109628 2.589136 2.015873 2.746616 2.610582 5.103278 2.765975 6.358560 5.760248 2.707689 3.892453 3.804603 4.718005 4.672006 4.561118 6.070286 2.867895 2.596545 3.010087 2.967941 3.617675 4.840645 4.683380 3.351056 7.168781 6.842972 6.285719 5.197556 6.583729 6.344998 2.418854 4.444467 0.000000 6.408219 8.910936 5.344421 7.075495 7.918637 6.340901 10.155680 3.937672 11.011043 11.111590 3.441537 3.433916 2.177246 2.182748 1.097222 2.754865 2.753064 7.858350 7.348609 8.495159 6.073888 7.204768 9.940485 9.236019 5.844560 11.947779 11.362814 10.541653 10.701064 11.996141 11.541036 4.338283 4.342109 5.621603 0.000000 5.888461 9.114789 5.892566 6.840865 7.969903 6.404907 10.124478 4.632056 11.126423 11.011581 3.441845 4.868997 2.181421 4.091695 2.681035 1.104012 5.092910 7.370550 7.671809 8.353108 5.868809 7.404952 9.670642 9.664859 6.697156 11.922885 11.680273 10.703732 10.499077 11.751721 11.639420 3.763449 5.948973 5.351157 2.446873 0.000000 5.556414 8.553204 5.387089 6.253492 7.580238 5.620202 9.439204 4.299464 10.297130 10.487521 3.004225 4.847935 2.179134 4.403591 3.148524 1.107632 5.617442 6.611537 7.467759 8.076325 4.851353 6.517757 8.883690 9.206383 6.259223 11.029666 10.941778 9.757226 10.108958 11.146144 11.189040 3.050948 5.923138 5.226189 3.304999 1.782781 0.000000 4.450945 7.905326 5.109241 5.479729 6.727032 5.274393 8.759602 4.131218 9.829092 9.602215 2.740255 4.869450 2.182513 4.590702 3.390301 1.105005 5.908748 5.862122 6.623511 7.017996 4.676350 6.316997 8.202444 8.573234 6.050932 10.543551 10.476610 9.466550 9.070558 10.260761 10.323570 2.549537 5.949237 4.124879 3.694193 1.788499 1.780217 0.000000 7.217277 8.122759 4.954924 7.320394 7.536250 6.390846 9.576720 4.079261 10.142377 10.520579 4.882760 2.653357 4.647770 2.184239 3.474079 6.005341 1.103928 8.328496 6.658447 8.317067 6.664275 6.855121 9.769818 8.029736 4.728433 11.218263 10.127688 9.697149 10.315489 11.551177 10.597109 5.960538 2.389495 6.325039 3.825467 6.101485 6.502830 6.758204 0.000000 7.284425 8.916686 5.642256 7.733815 8.067341 7.014895 10.346429 4.499319 11.117016 11.181667 4.866362 3.264038 4.219000 2.179093 2.887352 5.323332 1.106676 8.733724 7.196268 8.686524 7.174480 7.698944 10.435726 8.922342 5.678201 12.166230 11.193730 10.742751 10.813226 12.200387 11.344268 5.935795 3.495896 6.332698 2.838562 5.131364 5.983281 6.067548 1.785386 0.000000 7.753620 9.202466 5.691077 8.007983 8.523663 6.993251 10.591910 4.529422 11.183188 11.624731 4.876403 3.296485 4.198607 2.180483 2.853911 5.278596 1.106285 8.922355 7.766584 9.294088 6.987921 7.559205 10.621783 9.269048 5.723138 12.217139 11.305287 10.645648 11.389309 12.602514 11.833153 5.952858 3.543217 6.896505 2.775187 5.189192 5.625390 6.216417 1.786065 1.779252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.687356"
                                 y3="1.813506"
                                 z3="-0.938372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.376378"
                                 y3="-0.738769"
                                 z3="-0.152725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.260708"
                                 y3="-0.684157"
                                 z3="0.4511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.550211"
                                 y3="0.993051"
                                 z3="-0.069488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.402813"
                                 y3="0.041859"
                                 z3="-0.94857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.735352"
                                 y3="0.239978"
                                 z3="1.009571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.660365"
                                 y3="-0.068442"
                                 z3="0.197907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.631638"
                                 y3="-0.411648"
                                 z3="0.286548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.36442"
                                 y3="-0.884428"
                                 z3="1.301964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.602201"
                                 y3="0.150888"
                                 z3="-1.018262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.165145"
                                 y3="0.903914"
                                 z3="0.384071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.518267"
                                 y3="-1.49223"
                                 z3="-0.003979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.55261"
                                 y3="1.132966"
                                 z3="0.207557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.896891"
                                 y3="-1.273523"
                                 z3="-0.198016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.409513"
                                 y3="0.047513"
                                 z3="-0.088656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.10777"
                                 y3="2.54159"
                                 z3="0.348827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.826845"
                                 y3="-2.43203"
                                 z3="-0.521548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.202119"
                                 y3="1.730724"
                                 z3="0.434361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.711267"
                                 y3="-0.663879"
                                 z3="-1.450124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.866625"
                                 y3="0.660798"
                                 z3="-1.749361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.236362"
                                 y3="0.972981"
                                 z3="1.670157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.457742"
                                 y3="-0.337072"
                                 z3="1.6158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.397642"
                                 y3="0.924019"
                                 z3="0.614694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.55187"
                                 y3="-1.670354"
                                 z3="-0.553131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.010844"
                                 y3="-1.665733"
                                 z3="0.401972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.304647"
                                 y3="-0.396956"
                                 z3="1.617895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.618815"
                                 y3="-1.898507"
                                 z3="0.935135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.705875"
                                 y3="-0.994236"
                                 z3="2.180886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.089449"
                                 y3="0.693485"
                                 z3="-1.833376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.493394"
                                 y3="0.739257"
                                 z3="-0.730227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.950991"
                                 y3="-0.821869"
                                 z3="-1.41651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.505969"
                                 y3="1.7543"
                                 z3="0.587949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.11634"
                                 y3="-2.512234"
                                 z3="-0.077739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.049116"
                                 y3="1.236504"
                                 z3="-1.272246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.481672"
                                 y3="0.226906"
                                 z3="-0.23761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.08889"
                                 y3="2.640372"
                                 z3="-0.147648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.246789"
                                 y3="2.809197"
                                 z3="1.414617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.424159"
                                 y3="3.291464"
                                 z3="-0.088669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.290063"
                                 y3="-3.396646"
                                 z3="-0.527659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.295995"
                                 y3="-2.301048"
                                 z3="-1.515266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.647279"
                                 y3="-2.505794"
                                 z3="0.216905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0027258 0.1682432 0.1541557</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= 11325 NPrTT= 56374 LenC2= 9752 LenP2D= 30782.</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= 218 RedAO= T EigKep= 6.02D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 211 211 211 211 211 MxSgAt= 41 MxSgA2= 41.</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">-731.235477602943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.354318586119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118840983176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.599308744216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244990158098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.611981942773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012673198557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.623283223269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011301280496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624554787254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001271563985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624581153897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026366643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624586620103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005466207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624675919154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089299050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676159727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676215873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676293109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676301485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676301790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676301843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.624676301824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-731.624676302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.277849013328e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.093485468211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.438312049683e+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=290340064.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164188 IEndB=      164188 NGot=   939524096 MDV=   654435653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435653 LenY=   654387688</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=  23871 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523464 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=290187811.</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= 23871 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 3.45D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 9.46D+01 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.95D-01 7.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.43D-05 4.85D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 4.10D-09 6.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 3.48D-13 4.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 4.21D-16 3.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 553 with 126 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 176.65 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">240.284 0.698 169.905 -11.808 5.893 119.769</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">367.296 7.595 311.312 -28.848 15.589 191.169</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">PT2709.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T03:15:08.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.74864 -14.00632 -13.98194 -9.94145 -9.93749 -9.93074 -9.92376 -9.91673 -9.90243 -9.90101 -9.88498 -9.88404 -9.88366 -9.88341 -9.87994 -9.87968 -9.87613 -0.91840 -0.84496 -0.82207 -0.75880 -0.70416 -0.69507 -0.68149 -0.64906 -0.61805 -0.61187 -0.60922 -0.59467 -0.54764 -0.52794 -0.51781 -0.49763 -0.45873 -0.44685 -0.43537 -0.42896 -0.41771 -0.41404 -0.39718 -0.38299 -0.38024 -0.36633 -0.36520 -0.36277 -0.35543 -0.35019 -0.34527 -0.34031 -0.33788 -0.33749 -0.32476 -0.31542 -0.30671 -0.30423 -0.29825 -0.29544 -0.29280 -0.28359 -0.26787 -0.24230 -0.21560 -0.19872 -0.17218 -0.15726</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.01992 -0.00773 0.05234 0.05357 0.08292 0.09077 0.09483 0.10113 0.10365 0.10768 0.11265 0.11559 0.11766 0.12573 0.12916 0.13770 0.14664 0.14716 0.15256 0.15616 0.16123 0.16371 0.17026 0.17298 0.17473 0.17979 0.18499 0.18803 0.18862 0.19715 0.20042 0.20127 0.20477 0.21117 0.21645 0.22293 0.23570 0.25012 0.25772 0.26060 0.26688 0.26895 0.27436 0.28349 0.29139 0.29989 0.30245 0.31209 0.31676 0.32266 0.33038 0.33690 0.34273 0.34416 0.35295 0.36098 0.36561 0.37059 0.38452 0.38666 0.39620 0.40375 0.40843 0.41931 0.42359 0.42721 0.43831 0.44233 0.44622 0.45995 0.46750 0.47412 0.47816 0.49310 0.50596 0.51073 0.51622 0.54140 0.55577 0.60473 0.61428 0.62837 0.64112 0.66088 0.67696 0.68737 0.70750 0.72218 0.75290 0.77257 0.79010 0.80054 0.81769 0.83356 0.86710 0.87194 0.89739 0.90768 0.91214 0.92235 0.94170 0.94448 0.95252 0.97738 0.99895 1.00275 1.01572 1.03187 1.04325 1.04930 1.06368 1.07492 1.08841 1.09371 1.10472 1.11165 1.11953 1.12414 1.12877 1.13593 1.15633 1.17750 1.18084 1.21202 1.24876 1.25521 1.26602 1.30143 1.31970 1.32733 1.34571 1.41213 1.46313 1.49461 1.55575 1.71532 22.32314 22.47232 22.51421 22.57037 22.58398 22.61058 22.62831 22.64513 22.64646 22.65210 22.66329 22.70690 22.72451 22.81485 31.50150 31.54862 41.51954</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N N 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="41">-0.445366 -0.330007 -0.441682 -0.053570 -0.452888 -0.437099 -0.054082 0.486375 -0.690556 -0.680614 -0.575883 -0.674979 0.489325 0.518991 -0.600525 -0.826009 -0.817547 0.216517 0.217817 0.220780 0.234753 0.245222 0.205987 0.254081 0.287000 0.207534 0.197470 0.231417 0.224440 0.214505 0.200371 0.271203 0.218375 0.352445 0.232505 0.220447 0.231094 0.228027 0.218552 0.228228 0.227349</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.092921 -0.075927 -0.154683 0.162946 -0.014292 0.042876 0.151905 0.486375 -0.054135 -0.041297 -0.304680 -0.456604 0.489325 0.518991 -0.368020 -0.146441 -0.143419</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">-7.53965995e-01 -9.11384883e-01 8.87301454e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.40284402e+02 6.97866369e-01 1.69905297e+02 -1.18084679e+01 5.89272498e+00 1.19768788e+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">-13.6273 -10.4746 -0.0005 -0.0004 0.0003 5.4436 13.7355 21.8086 34.4000</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">-12.3427 20.0055 34.3326 38.2649 50.9119 59.3176 65.4902 113.0503 129.9749 173.6076 188.8384 194.0045 217.2561 220.5270 232.6560 263.5518 275.1078 289.1434 317.8108 342.4689 387.0865 410.5556 423.0883 429.9521 457.6516 482.1453 503.4075 528.3573 529.1074 533.9918 579.4794 603.2504 638.1479 648.1098 703.7856 788.0109 810.5983 841.0235 856.2516 879.2531 891.8260 907.1635 909.6696 923.3017 932.2852 955.6539 978.8849 985.1420 994.2632 1017.0682 1043.6486 1047.1557 1048.3631 1075.5564 1108.8062 1128.3562 1131.7611 1153.6130 1174.0947 1178.9064 1209.9167 1219.2560 1238.8634 1271.6542 1300.4447 1310.9479 1323.2114 1328.1478 1333.1315 1349.7035 1367.4278 1369.9168 1371.8039 1388.1443 1392.6041 1393.9925 1394.5007 1420.8589 1441.4664 1449.0625 1457.8956 1460.6277 1461.8383 1468.7368 1471.7305 1473.3120 1477.2066 1480.3077 1482.3472 1491.9288 1516.0604 1608.5210 1622.1894 2926.4788 2967.6360 2972.7849 2973.1332 2974.2414 2992.8353 2994.7300 3014.2822 3036.9357 3052.9860 3053.3437 3058.9441 3060.0878 3071.1831 3072.1260 3079.6303 3083.2119 3091.6044 3101.4620 3118.6710 3143.0224 3438.7282 3524.1499 3563.1363</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.5315 3.8569 3.0106 1.0471 4.0750 1.0290 3.6093 3.6873 3.9953 4.0338 3.2194 1.0435 2.8800 1.2277 3.0653 2.5447 2.6492 2.4791 2.7258 3.1489 2.3528 2.2230 1.1412 1.8580 3.1384 1.2381 5.0226 2.4873 2.9419 3.4846 3.7860 3.1243 2.2573 2.8006 1.9889 3.5166 2.0404 1.4807 1.3632 1.3918 2.5420 1.8525 1.4532 2.5100 1.3986 2.8872 4.9510 1.8393 2.0202 1.4733 1.5374 1.8167 1.8480 2.0736 2.5724 2.2643 2.2633 1.7876 2.0319 1.4542 1.8939 1.4667 1.3657 1.2235 1.2738 1.4316 1.3169 1.2857 2.6372 1.3200 1.2422 1.3281 1.2372 1.2343 1.9887 1.3858 1.6867 2.0325 1.6272 1.1716 1.1851 1.0889 1.0545 1.0466 1.0800 1.0714 1.1021 1.0590 1.0785 1.5110 1.9553 5.4585 5.8187 1.0656 1.0356 1.0381 1.0381 1.0369 1.0822 1.0612 1.0901 1.0888 1.0975 1.0955 1.1041 1.0987 1.0980 1.0992 1.0989 1.0995 1.1000 1.0907 1.0916 1.0909 1.0746 1.0657 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0003 0.0009 0.0021 0.0009 0.0062 0.0021 0.0091 0.0278 0.0398 0.0716 0.0676 0.0231 0.0801 0.0352 0.0978 0.1041 0.1181 0.1221 0.1622 0.2176 0.2077 0.2208 0.1204 0.2024 0.3873 0.1696 0.7499 0.4091 0.4853 0.5854 0.7490 0.6699 0.5416 0.6931 0.5804 1.2866 0.7899 0.6171 0.5889 0.6339 1.1912 0.8982 0.7085 1.2607 0.7162 1.5536 2.7951 1.0517 1.1766 0.8979 0.9866 1.1737 1.1967 1.4133 1.8634 1.6985 1.7080 1.4016 1.6503 1.1908 1.6335 1.2846 1.2349 1.1657 1.2692 1.4496 1.3585 1.3363 2.7615 1.4167 1.3685 1.4684 1.3717 1.4013 2.2723 1.5867 1.9325 2.4175 1.9921 1.4495 1.4841 1.3688 1.3277 1.3302 1.3782 1.3702 1.4169 1.3673 1.3963 1.9816 2.6478 8.3210 9.0216 5.3768 5.3738 5.4054 5.4066 5.4040 5.7109 5.6076 5.8357 5.9165 6.0269 6.0173 6.0870 6.0616 6.1017 6.1123 6.1403 6.1584 6.1945 6.1816 6.2552 6.3494 7.4866 7.7981 8.0511</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.2125 0.1615 0.0445 0.4391 0.6846 0.4711 0.9026 1.7765 1.1562 3.3792 3.8890 0.2425 0.5792 0.4866 0.2617 0.1547 6.3015 6.3967 4.2234 3.5018 1.8811 6.6381 108.2359 2.2179 5.5736 192.5034 0.9921 36.1963 47.4222 4.7895 7.4815 8.4190 77.9474 8.5712 8.9070 10.9138 4.2777 46.1939 1.9803 8.3259 6.2027 4.3819 2.4145 6.5453 0.2829 11.6873 0.7486 50.2436 37.7881 0.5577 1.8896 7.3199 29.8362 30.2206 3.0598 22.2555 15.5108 37.1767 50.4107 1.3825 76.5198 16.2601 7.0339 8.2627 2.8909 2.6753 7.7079 2.0324 34.0538 15.3766 1.8774 4.2826 44.0441 31.9478 48.3532 18.3788 0.6132 22.2679 19.0087 9.1142 6.8339 1.8248 1.8023 13.1652 24.1234 6.7942 14.0515 6.8527 12.1482 72.3707 106.9783 54.1300 292.7621 60.4961 30.9754 47.7235 27.7060 36.1317 21.6557 22.5829 3.7115 81.0430 13.8893 31.6435 10.1456 4.7571 82.2037 48.2870 19.0840 21.9569 43.5058 27.3750 16.7156 6.0305 1.5214 16.0931 21.9152</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 7 7 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>
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               <property>
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                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O/c1-10(2)15-8-14(17)9-16-13-6-11(3)5-12(4)7-13/h5-7,10,14-17H,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,17,15,11,12,5,6,7,13,14,8,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,11.3,12.3,13.3/rA:41ONNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s7;s7;s8;s8;s11;s12;s13s14;s13;s14;s4;s5;s5;s6;s6;s7;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s1;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
