<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-0.6471"
                        y3="-0.8052"
                        z3="-1.7497"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9976"
                        y3="-2.5973"
                        z3="-0.9561"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.8668"
                        y3="0.9999"
                        z3="-0.3145"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.6685"
                        y3="1.3156"
                        z3="-0.1313"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0241"
                        y3="-1.7470"
                        z3="0.8741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2907"
                        y3="-1.0268"
                        z3="0.5486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2283"
                        y3="-0.9413"
                        z3="0.5961"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5466"
                        y3="-0.5864"
                        z3="-0.7500"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1682"
                        y3="-1.4136"
                        z3="-0.3031"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6660"
                        y3="0.3190"
                        z3="-0.0248"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5071"
                        y3="0.5538"
                        z3="0.1139"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2224"
                        y3="-0.7945"
                        z3="1.5603"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4005"
                        y3="0.2611"
                        z3="1.2601"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7344"
                        y3="0.0866"
                        z3="-1.0367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3168"
                        y3="-0.6602"
                        z3="-0.5461"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4099"
                        y3="-0.1216"
                        z3="1.2737"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5488"
                        y3="1.0144"
                        z3="1.0170"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.8408"
                        y3="1.2467"
                        z3="0.7301"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.1360"
                        y3="1.4740"
                        z3="-1.6574"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6351"
                        y3="2.7604"
                        z3="-0.0223"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.9140"
                        y3="0.6624"
                        z3="-0.4819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0022"
                        y3="-2.0225"
                        z3="1.9378"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.0265"
                        y3="-2.7084"
                        z3="0.3459"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0380"
                        y3="-1.1303"
                        z3="2.5775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.6681"
                        y3="0.6268"
                        z3="1.9740"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8931"
                        y3="0.4119"
                        z3="-2.0605"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.0465"
                        y3="-1.0288"
                        z3="-1.2622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1020"
                        y3="0.0351"
                        z3="2.0951"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.6730"
                        y3="1.9484"
                        z3="1.5577"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.2098"
                        y3="0.3076"
                        z3="1.1575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.7185"
                        y3="1.7795"
                        z3="0.3476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.4189"
                        y3="1.8717"
                        z3="1.5251"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.1769"
                        y3="0.6426"
                        z3="-2.3701"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3804"
                        y3="2.1987"
                        z3="-1.9806"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.1036"
                        y3="1.9846"
                        z3="-1.7200"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.7222"
                        y3="3.1755"
                        z3="-0.4641"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.4774"
                        y3="3.2160"
                        z3="-0.5550"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.7008"
                        y3="3.0722"
                        z3="1.0254"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.7699"
                        y3="1.3244"
                        z3="-0.3081"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.9223"
                        y3="0.3858"
                        z3="-1.5415"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.0816"
                        y3="-0.2346"
                        z3="0.1249"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.1526"
                        y3="-1.6206"
                        z3="-1.5692"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.7597"
                        y3="-2.7522"
                        z3="-1.5399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,10,11,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s3;s4;s6;s7;s8s10;s9s11;s10s12;s11s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28621.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=000113293.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000113293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 42 9 43 10 18 19 11 20 21 6 7 22 23 8 12 9 13 14 15 14 16 15 17 16 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3625 0.9706 1.3626 0.9724 1.4105 1.4494 1.4494 1.4104 1.4493 1.4494 1.493 1.5149 1.0991 1.0969 1.3949 1.3948 1.3838 1.3843 1.395 1.395 1.3949 1.3949 1.3949 1.395 1.3947 1.087 1.3947 1.0862 1.0859 1.0868 1.0855 1.0863 1.0958 1.0957 1.0957 1.0958 1.0957 1.0958 1.0958 1.0958 1.0951 1.0959 1.0951 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">8 9 10 10 18 11 11 20 6 6 6 7 7 22 5 5 8 5 5 9 1 1 6 2 2 7 3 3 14 4 4 15 6 6 16 7 7 17 8 8 10 9 9 11 10 10 12 11 11 13 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">42 43 18 19 19 20 21 21 7 22 23 22 23 23 8 12 12 9 13 13 6 14 14 7 15 15 14 16 16 15 17 17 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">109.562 109.1454 120.4158 120.4204 119.1606 120.4239 120.4125 119.1605 113.8787 110.6229 108.4183 106.9254 112.3073 104.263 120.7244 119.2679 120.0077 119.9487 118.475 121.5763 120.7474 119.2626 119.9901 121.5234 119.2608 119.2158 119.9998 119.9981 120.0021 120.0114 119.9911 119.9975 120.0031 120.9309 119.066 119.2063 121.589 119.2013 119.9963 117.5636 122.4401 119.9979 118.9761 121.0215 120.0007 122.8031 117.1962 120.0062 121.8401 118.1482 111.1905 111.6853 111.1789 106.4483 109.6031 106.52 111.1838 111.1967 111.6752 109.6149 106.4632 106.4915 111.4997 111.1125 110.7577 106.6698 109.1377 107.4932 111.1323 110.7551 111.4915 107.4632 106.6898 109.1386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">42 42 43 43 18 18 19 19 10 10 10 19 19 19 10 10 10 18 18 18 20 20 21 21 11 11 11 21 21 21 11 11 11 20 20 20 7 7 22 22 23 23 6 6 22 22 23 23 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 1 1 6 6 2 2 7 7 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 6 6 24 24 7 7 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 8 9 9 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 14 7 15 14 16 14 16 30 31 32 30 31 32 33 34 35 33 34 35 15 17 15 17 36 37 38 36 37 38 39 40 41 39 40 41 8 12 8 12 8 12 9 13 9 13 9 13 1 14 1 14 16 24 16 24 2 15 2 15 17 25 17 25 10 26 10 26 11 27 11 27 8 26 8 26 12 28 12 28 9 27 9 27 13 29 13 29 10 28 10 28 11 29 11 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">29.7586 -150.2509 179.9382 -0.0735 -179.9749 0.005 -0.628 179.3519 -60.9734 -179.7226 61.4454 119.6715 0.9223 -117.9096 61.4834 -60.9586 -179.7597 -119.1616 118.3964 -0.4047 150.0235 -29.9977 -30.6208 149.3581 -41.9306 -160.785 79.8128 138.7057 19.8513 -99.5509 -160.72 79.9043 -41.8327 18.6438 -100.7319 137.5311 59.926 -120.0002 -179.6246 0.4492 -65.8727 114.2011 -120.0792 59.9997 117.4179 -62.5031 3.6389 -176.2822 0.075 -179.9155 -179.9994 0.0102 179.9134 -0.0195 -0.0133 -179.9462 0.0818 -179.9065 -179.9996 0.0121 179.9155 0.5961 -0.0042 -179.3236 -179.9925 0.0092 -0.002 179.9998 179.9998 0.7611 -0.0116 -179.2503 179.9768 -0.0251 -0.0031 179.995 -179.98 -0.0175 -0.0001 179.9624 179.9824 -0.7948 0.0035 179.2264 -179.9745 -0.848 0.0044 179.1308 0.0083 -179.9563 179.9424 -0.0221 -0.0041 -179.1625 179.3318 0.1734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 12242 LenP2D= 38514.</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= 254 RedAO= T EigKep= 3.22D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 17 out of a maximum of 224</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="123">0.00120 0.00221 0.00876 0.00995 0.01039 0.01048 0.01117 0.01167 0.01331 0.01473 0.01570 0.01617 0.01721 0.01974 0.01976 0.02105 0.02130 0.02156 0.02156 0.02158 0.02158 0.02160 0.02162 0.02173 0.02216 0.02231 0.02242 0.02335 0.02688 0.06061 0.06680 0.07129 0.07226 0.07236 0.07246 0.07316 0.07494 0.07506 0.07518 0.07524 0.10453 0.14249 0.15492 0.15838 0.15931 0.15981 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16054 0.16066 0.16088 0.16242 0.16461 0.18630 0.20734 0.22129 0.22370 0.22829 0.23448 0.23774 0.24122 0.24755 0.24990 0.25001 0.25031 0.25062 0.25282 0.26250 0.30980 0.32082 0.33001 0.33737 0.33843 0.34072 0.34134 0.34143 0.34146 0.34149 0.34153 0.34154 0.34159 0.34165 0.34227 0.34263 0.34331 0.35091 0.35121 0.35235 0.35278 0.35329 0.35760 0.36586 0.38282 0.38333 0.38469 0.38627 0.41021 0.41922 0.42656 0.42816 0.43429 0.44132 0.44918 0.45997 0.46359 0.46532 0.46999 0.47469 0.48523 0.49711 0.51489 0.52894 0.53223 0.55610 0.97101</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02041363D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00184668 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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:double" dictRef="g:lastval" size="214">2.64412 1.90049 2.69787 1.86517 2.65273 2.76834 2.76908 2.64637 2.77280 2.76898 2.89296 2.89073 2.08929 2.09208 2.69774 2.67446 2.67120 2.67571 2.66694 2.66049 2.69298 2.70499 2.70073 2.70481 2.66031 2.07554 2.65904 2.07296 2.06428 2.07067 2.06548 2.06511 2.09827 2.08256 2.09819 2.09789 2.09768 2.08263 2.09662 2.08172 2.09660 2.08133 2.09838 2.09808 1.98252 1.94686 2.09353 2.09320 2.09644 2.09256 2.09548 2.09507 2.01406 1.87769 1.92308 1.88197 1.90430 1.85562 2.14133 2.10715 2.03449 2.13609 2.13232 2.01476 2.14778 2.01537 2.11979 2.02700 2.09696 2.15923 2.11026 2.11623 2.05669 2.11336 2.11991 2.04991 2.14885 2.06494 2.06932 2.14662 2.06334 2.07322 2.11487 2.04049 2.12782 2.09241 2.08460 2.10614 2.09163 2.10980 2.08170 2.10341 2.10238 2.07739 1.95426 1.91040 1.95500 1.88132 1.87838 1.88158 1.95363 1.95196 1.91142 1.87730 1.88363 1.88324 1.95294 1.90954 1.95226 1.88243 1.88182 1.88219 1.91169 1.95410 1.95260 1.88011 1.87929 1.88310 -0.22238 2.94292 -3.12469 0.01872 3.13355 -0.00545 -0.00258 -3.14158 -1.05324 -3.13838 1.05886 2.08288 -0.00226 -2.08821 1.06008 -1.04800 -3.13478 -2.07604 2.09906 0.01229 3.13298 -0.00872 0.00452 -3.13718 -1.04736 -3.13249 1.06628 2.08110 -0.00403 -2.08844 -3.13486 1.06393 -1.05244 0.01989 -2.06451 2.10230 1.39439 -1.77026 -2.78745 0.33109 -0.77156 2.34698 -1.65294 1.48216 2.53124 -0.61685 0.52280 -2.62528 -0.00649 3.11002 -3.12592 -0.00942 -3.11690 0.01180 0.00300 3.13170 0.00243 -3.14105 -3.13307 0.00663 -3.14085 0.00068 -0.00533 3.13620 3.12669 -0.01473 0.00839 -3.13303 3.13601 0.00367 -0.00362 -3.13597 -3.13963 0.00178 -0.00055 3.14087 3.13332 0.00341 -0.00575 -3.13567 3.14046 -0.01049 -0.00102 3.13121 -3.13926 0.00020 0.00222 -3.14149 0.00456 3.13467 -3.12411 0.00600 0.00109 -3.13841 -3.14044 0.00325</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="214">-0.00014 0.00004 0.00004 0.00000 0.00004 -0.00006 -0.00002 0.00006 -0.00005 -0.00007 0.00000 0.00005 0.00001 -0.00007 0.00013 -0.00011 0.00007 0.00002 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00005 0.00000 0.00007 0.00013 0.00002 0.00001 -0.00003 -0.00013 0.00000 0.00012 -0.00052 0.00027 0.00006 0.00012 0.00006 0.00006 -0.00046 0.00035 0.00011 -0.00009 0.00011 -0.00002 0.00000 0.00010 -0.00010 0.00006 -0.00006 0.00000 0.00002 -0.00005 0.00003 0.00013 -0.00017 0.00004 -0.00005 -0.00004 0.00009 0.00001 -0.00009 0.00008 0.00000 0.00002 -0.00003 -0.00003 -0.00004 0.00007 0.00001 -0.00012 0.00011 -0.00001 -0.00010 0.00011 0.00003 0.00002 0.00003 0.00003 -0.00007 -0.00004 0.00009 -0.00003 0.00001 -0.00005 -0.00006 0.00003 0.00001 0.00000 0.00003 0.00006 -0.00004 -0.00007 0.00005 0.00007 0.00008 -0.00014 -0.00001 -0.00006 -0.00253 -0.00236 0.00184 0.00221 -0.00044 -0.00048 -0.00046 -0.00050 -0.00017 -0.00024 -0.00022 -0.00016 -0.00022 -0.00020 0.00066 0.00068 0.00065 0.00065 0.00066 0.00064 -0.00065 -0.00073 0.00019 0.00011 0.00072 0.00063 0.00069 -0.00012 -0.00020 -0.00015 -0.00077 -0.00067 -0.00070 0.00007 0.00017 0.00014 0.00029 0.00072 0.00031 0.00073 0.00056 0.00099 -0.00055 -0.00081 -0.00064 -0.00091 -0.00081 -0.00108 0.00102 0.00085 0.00061 0.00044 -0.00058 -0.00069 -0.00019 -0.00030 0.00033 -0.00005 0.00058 0.00019 0.00008 0.00006 -0.00017 -0.00019 -0.00049 -0.00039 -0.00033 -0.00024 -0.00047 -0.00063 -0.00008 -0.00023 -0.00008 -0.00018 -0.00004 -0.00014 0.00032 0.00046 0.00028 0.00042 -0.00015 0.00001 -0.00007 0.00008 0.00017 0.00003 0.00009 -0.00005 -0.00016 -0.00030 -0.00006 -0.00020 0.00003 0.00017 0.00005 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="214">2.64398 1.90052 2.69791 1.86517 2.65277 2.76828 2.76906 2.64643 2.77274 2.76891 2.89296 2.89078 2.08930 2.09200 2.69786 2.67435 2.67127 2.67574 2.66695 2.66049 2.69298 2.70504 2.70070 2.70483 2.66030 2.07555 2.65897 2.07297 2.06428 2.07066 2.06547 2.06513 2.09830 2.08255 2.09822 2.09791 2.09768 2.08262 2.09660 2.08171 2.09663 2.08133 2.09843 2.09807 1.98258 1.94699 2.09356 2.09321 2.09641 2.09243 2.09548 2.09519 2.01354 1.87797 1.92314 1.88209 1.90437 1.85568 2.14088 2.10750 2.03460 2.13600 2.13243 2.01474 2.14778 2.01547 2.11969 2.02705 2.09690 2.15923 2.11028 2.11618 2.05672 2.11349 2.11975 2.04995 2.14880 2.06490 2.06941 2.14664 2.06325 2.07330 2.11488 2.04051 2.12780 2.09239 2.08455 2.10621 2.09164 2.10968 2.08181 2.10340 2.10227 2.07751 1.95429 1.91041 1.95503 1.88135 1.87832 1.88154 1.95372 1.95193 1.91143 1.87725 1.88358 1.88328 1.95295 1.90954 1.95230 1.88249 1.88178 1.88212 1.91173 1.95417 1.95268 1.87997 1.87928 1.88304 -0.22490 2.94056 -3.12285 0.02093 3.13311 -0.00593 -0.00304 3.14111 -1.05341 -3.13862 1.05864 2.08273 -0.00248 -2.08841 1.06074 -1.04732 -3.13413 -2.07539 2.09972 0.01292 3.13233 -0.00945 0.00471 -3.13707 -1.04665 -3.13186 1.06698 2.08098 -0.00423 -2.08858 -3.13563 1.06326 -1.05314 0.01996 -2.06434 2.10245 1.39468 -1.76955 -2.78714 0.33182 -0.77099 2.34797 -1.65348 1.48135 2.53059 -0.61776 0.52199 -2.62636 -0.00547 3.11086 -3.12532 -0.00898 -3.11748 0.01112 0.00281 3.13140 0.00276 -3.14110 -3.13250 0.00683 -3.14077 0.00074 -0.00550 3.13601 3.12620 -0.01513 0.00806 -3.13327 3.13554 0.00304 -0.00370 -3.13620 -3.13971 0.00161 -0.00059 3.14073 3.13364 0.00387 -0.00547 -3.13525 3.14031 -0.01048 -0.00110 3.13129 -3.13909 0.00023 0.00232 -3.14154 0.00440 3.13437 -3.12416 0.00580 0.00112 -3.13824 -3.14039 0.00344</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">0.000100 0.000015 0.006829 0.001847</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">-2.380933e-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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 42 9 43 10 18 19 11 20 21 6 7 22 23 8 12 9 13 14 15 14 16 15 17 16 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3992 1.0057 1.4277 0.987 1.4038 1.4649 1.4653 1.4004 1.4673 1.4653 1.5309 1.5297 1.1056 1.1071 1.4276 1.4153 1.4135 1.4159 1.4113 1.4079 1.4251 1.4314 1.4292 1.4313 1.4078 1.0983 1.4071 1.097 1.0924 1.0958 1.093 1.0928 1.1104 1.102 1.1103 1.1102 1.11 1.1021 1.1095 1.1016 1.1095 1.1014 1.1104 1.1103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">8 9 10 10 18 11 11 20 6 6 6 7 7 22 5 5 8 5 5 9 1 1 6 2 2 7 3 3 14 4 4 15 6 6 16 7 7 17 8 8 10 9 9 11 10 10 12 11 11 13 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">42 43 18 19 19 20 21 21 7 22 23 22 23 23 8 12 12 9 13 13 6 14 14 7 15 15 14 16 16 15 17 17 16 24 24 17 25 25 10 26 26 11 27 27 12 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">113.59 111.5468 119.9506 119.9317 120.117 119.8951 120.062 120.0387 115.3974 107.5839 110.1844 107.829 109.1086 106.319 122.6894 120.7308 116.5675 122.3888 122.1731 115.4372 123.0587 115.4719 121.4551 116.1383 120.1468 123.7148 120.9092 121.251 117.8396 121.0865 121.462 117.4515 123.1202 118.3125 118.5633 122.9925 118.2209 118.7866 121.1732 116.9114 121.9154 119.8863 119.4385 120.673 119.8417 120.8824 119.2725 120.5167 120.4574 119.0259 111.9709 109.4577 112.0131 107.7915 107.6235 107.8067 111.9349 111.839 109.5163 107.5612 107.9242 107.9019 111.8951 109.4084 111.8564 107.8552 107.8206 107.8416 109.5315 111.9619 111.876 107.7225 107.6753 107.8938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">42 42 43 43 18 18 19 19 10 10 10 19 19 19 10 10 10 18 18 18 20 20 21 21 11 11 11 21 21 21 11 11 11 20 20 20 7 7 22 22 23 23 6 6 22 22 23 23 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 1 1 6 6 2 2 7 7 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 6 6 24 24 7 7 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 9 9 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 14 7 15 14 16 14 16 30 31 32 30 31 32 33 34 35 33 34 35 15 17 15 17 36 37 38 36 37 38 39 40 41 39 40 41 8 12 8 12 8 12 9 13 9 13 9 13 1 14 1 14 16 24 16 24 2 15 2 15 17 25 17 25 10 26 10 26 11 27 11 27 8 26 8 26 12 28 12 28 9 27 9 27 13 29 13 29 10 28 10 28 11 29 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-12.7412 168.617 -179.0317 1.0723 179.539 -0.3122 -0.1481 180.0007 -60.346 -179.8161 60.6681 119.3405 -0.1296 -119.6454 60.7383 -60.0461 -179.6095 -118.9483 120.2673 0.7039 179.5068 -0.4995 0.2592 -179.7471 -60.0096 -179.4786 61.0936 119.2382 -0.2309 -119.6586 -179.614 60.9589 -60.3004 1.1395 -118.2876 120.4531 79.8924 -101.4285 -159.7093 18.9698 -44.207 134.4721 -94.7063 84.9216 145.0291 -35.343 29.9545 -150.4177 -0.3716 178.1909 -179.1022 -0.5396 -178.5853 0.6762 0.1718 179.4333 0.1395 -179.9687 -179.5117 0.3801 -179.9574 0.0389 -0.3054 179.691 179.1463 -0.844 0.4808 -179.5096 179.6803 0.2101 -0.2074 -179.6777 -179.8877 0.1022 -0.0315 179.9584 179.5262 0.1952 -0.3294 -179.6605 179.9353 -0.6011 -0.0587 179.4049 -179.8665 0.0117 0.1274 -179.9944 0.2615 179.6034 -178.9982 0.3437 0.0622 -179.8177 -179.9341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6471"
                                 y3="-0.8052"
                                 z3="-1.7497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.9976"
                                 y3="-2.5973"
                                 z3="-0.9561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.8668"
                                 y3="0.9999"
                                 z3="-0.3145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.6685"
                                 y3="1.3156"
                                 z3="-0.1313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0241"
                                 y3="-1.7470"
                                 z3="0.8741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2907"
                                 y3="-1.0268"
                                 z3="0.5486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.2283"
                                 y3="-0.9413"
                                 z3="0.5961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5466"
                                 y3="-0.5864"
                                 z3="-0.7500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1682"
                                 y3="-1.4136"
                                 z3="-0.3031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.6660"
                                 y3="0.3190"
                                 z3="-0.0248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.5071"
                                 y3="0.5538"
                                 z3="0.1139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2224"
                                 y3="-0.7945"
                                 z3="1.5603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.4005"
                                 y3="0.2611"
                                 z3="1.2601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7344"
                                 y3="0.0866"
                                 z3="-1.0367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.3168"
                                 y3="-0.6602"
                                 z3="-0.5461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4099"
                                 y3="-0.1216"
                                 z3="1.2737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5488"
                                 y3="1.0144"
                                 z3="1.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.8408"
                                 y3="1.2467"
                                 z3="0.7301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.1360"
                                 y3="1.4740"
                                 z3="-1.6574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.6351"
                                 y3="2.7604"
                                 z3="-0.0223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.9140"
                                 y3="0.6624"
                                 z3="-0.4819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0022"
                                 y3="-2.0225"
                                 z3="1.9378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.0265"
                                 y3="-2.7084"
                                 z3="0.3459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.0380"
                                 y3="-1.1303"
                                 z3="2.5775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.6681"
                                 y3="0.6268"
                                 z3="1.9740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.8931"
                                 y3="0.4119"
                                 z3="-2.0605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.0465"
                                 y3="-1.0288"
                                 z3="-1.2622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.1020"
                                 y3="0.0351"
                                 z3="2.0951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.6730"
                                 y3="1.9484"
                                 z3="1.5577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.2098"
                                 y3="0.3076"
                                 z3="1.1575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.7185"
                                 y3="1.7795"
                                 z3="0.3476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.4189"
                                 y3="1.8717"
                                 z3="1.5251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.1769"
                                 y3="0.6426"
                                 z3="-2.3701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.3804"
                                 y3="2.1987"
                                 z3="-1.9806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.1036"
                                 y3="1.9846"
                                 z3="-1.7200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.7222"
                                 y3="3.1755"
                                 z3="-0.4641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.4774"
                                 y3="3.2160"
                                 z3="-0.5550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.7008"
                                 y3="3.0722"
                                 z3="1.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.7699"
                                 y3="1.3244"
                                 z3="-0.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.9223"
                                 y3="0.3858"
                                 z3="-1.5415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.0816"
                                 y3="-0.2346"
                                 z3="0.1249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.1526"
                                 y3="-1.6206"
                                 z3="-1.5692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.7597"
                                 y3="-2.7522"
                                 z3="-1.5399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,10,11,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s3;s4;s6;s7;s8s10;s9s11;s10s12;s11s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.291787 0.000000 4.808748 7.776341 0.000000 5.947488 4.808824 9.542284 0.000000 2.856474 2.856556 5.692976 5.693052 0.000000 2.396979 3.942526 4.200113 6.439035 1.492955 0.000000 3.006398 2.396557 6.461246 4.178239 1.514907 2.520898 0.000000 1.362488 4.080141 3.705366 6.529002 2.510518 1.394919 3.104514 0.000000 3.223153 1.362593 7.437495 3.705340 2.510604 3.583155 1.383850 3.831934 0.000000 3.654157 6.438050 1.410486 8.394548 4.282501 2.789626 5.091959 2.416096 6.092392 0.000000 4.751554 3.654165 8.396710 1.410430 4.282634 5.070123 2.767810 5.252263 2.416031 7.178282 0.000000 3.665758 5.233618 3.705077 7.402603 2.492117 1.394835 3.585884 2.416091 4.809669 2.415865 6.061118 0.000000 3.793225 3.665859 6.504171 3.705103 2.492177 3.067161 1.384310 3.666627 2.416108 5.227212 2.416032 3.785474 0.000000 2.379180 5.440739 2.429572 7.558645 3.789323 2.416010 4.407449 1.394989 5.179214 1.394930 6.363841 2.789783 4.733195 0.000000 4.145139 2.379232 8.353495 2.429596 3.789421 4.749928 2.396971 4.868232 1.394970 7.070366 1.394851 5.927706 2.789867 6.116815 0.000000 4.152267 6.351547 2.429547 8.324669 3.776936 2.415816 4.758566 2.789854 5.938919 1.394926 7.046005 1.394665 4.825618 2.416112 6.989296 0.000000 4.602103 4.152267 7.534204 2.429494 3.776978 4.373518 2.397006 4.738898 2.789750 6.339769 1.395020 5.131437 1.394687 5.743753 2.416069 6.071449 0.000000 6.110174 8.891576 1.449405 10.544769 6.543468 5.089711 7.401181 4.898072 8.502281 2.481986 9.393777 4.236573 7.327260 3.757278 9.440688 2.842010 8.397718 0.000000 5.035225 8.243516 1.449352 9.923824 6.550943 5.089869 7.170513 4.237029 7.970176 2.481997 8.870595 4.897831 7.260080 2.842152 8.788608 3.757221 8.149834 2.499713 0.000000 6.602958 6.044281 9.668032 1.449291 6.544336 7.055772 5.068657 7.067109 4.856616 8.652670 2.481938 7.884621 4.284120 7.904919 3.703078 8.643354 2.912269 10.611403 9.990134 0.000000 6.841725 5.117489 10.787380 1.449435 6.550189 7.471481 5.068503 7.569143 4.286346 9.597045 2.481922 8.514349 4.854615 8.685285 2.915277 9.520079 3.700699 11.831554 11.141948 2.499684 0.000000 3.937139 3.561836 6.157509 6.099053 1.099113 2.143102 2.114822 3.418396 3.175523 4.773899 4.716806 2.568917 2.762128 4.559050 4.360297 3.961928 4.068883 6.803444 7.179977 6.941317 6.929142 0.000000 2.898078 2.409259 6.133198 6.201880 1.096946 2.113544 2.181689 2.831004 2.629528 4.748529 4.814780 3.155908 3.419067 4.129931 4.021000 4.358869 4.576220 7.042479 6.900194 7.195405 6.880195 1.733617 0.000000 4.556858 5.560979 4.572037 7.635258 2.708816 2.164626 3.824968 3.407280 5.105902 3.394528 6.297115 1.086950 3.936346 3.876630 6.217053 2.144640 5.298456 4.850186 5.857846 8.150262 8.706779 2.316820 3.393607 0.000000 4.200752 4.554984 6.000963 4.572738 2.706261 2.933097 2.161335 3.714421 3.405689 4.782715 3.394882 3.247496 1.086186 4.575275 3.875937 4.204831 2.145487 6.655625 6.898724 4.926921 5.792424 2.731945 3.775810 3.282467 0.000000 2.573411 5.847558 2.699954 7.855971 4.637228 3.383038 5.086709 2.127693 5.660182 2.179468 6.760970 3.874975 5.429929 1.085897 6.481178 3.415932 6.280787 4.144065 2.514189 8.145152 8.950963 5.504132 4.872826 4.961917 5.385677 0.000000 4.724144 2.598438 9.190249 2.676197 4.652889 5.636018 3.376860 5.633900 2.143818 7.926562 2.165462 6.878990 3.876487 6.875723 1.086797 7.927907 3.407715 10.339529 9.525676 4.030116 2.637533 5.252028 4.690029 7.195467 4.962619 7.132387 0.000000 5.236881 7.310573 2.705907 9.138830 4.614758 3.379749 5.622496 3.874394 6.867715 2.182813 7.879886 2.123003 5.570081 3.417770 7.905566 1.085475 6.808412 2.520838 4.149801 9.394017 10.361211 4.593791 5.214997 2.418876 4.808183 4.344241 8.877015 0.000000 5.435464 5.238200 7.826453 2.689828 4.625758 5.057768 3.370786 5.436517 3.875622 6.733660 2.173750 5.611457 2.134199 6.279903 3.412513 6.431736 1.086342 8.582662 8.458274 2.646806 4.039535 4.800593 5.517386 5.719432 2.437120 6.814226 4.324588 7.060463 0.000000 6.374462 8.959194 2.109434 11.000658 6.524154 5.133121 7.563085 5.116955 8.676795 2.805153 9.775882 4.156469 7.611134 4.116037 9.725996 2.834988 8.788196 1.095783 3.230665 11.181235 12.239283 6.680358 6.927348 4.635501 6.933547 4.622435 10.622269 2.322966 9.041931 0.000000 6.923961 9.840041 2.115407 11.406503 7.584748 6.113651 8.403341 5.792302 9.465344 3.404335 10.301449 5.320811 8.310015 4.544805 10.366199 3.926662 9.322892 1.095691 2.572482 11.401896 12.708896 7.883638 8.057550 5.945290 7.650866 4.722601 11.241140 3.597605 9.470646 1.755336 0.000000 6.376534 9.007374 2.109260 10.237605 6.528603 5.137790 7.277450 5.119867 8.467561 2.808153 9.132460 4.162628 7.012024 4.117759 9.328067 2.841219 8.029780 1.095742 3.219706 10.211129 11.572600 6.687559 7.172573 4.642201 6.229194 4.622468 10.284733 2.330713 8.092329 1.790827 1.756123 0.000000 4.795843 7.998112 2.109340 10.119143 6.541129 5.138896 7.234201 4.161039 7.902591 2.808553 9.032718 5.122731 7.522372 2.837763 8.784487 4.121113 8.443762 3.227528 1.095828 10.308860 11.250500 7.244573 6.718071 6.121651 7.282546 2.316207 9.438863 4.632761 8.874326 3.690944 3.324901 4.091679 0.000000 4.797318 8.045502 2.109406 9.278058 6.534157 5.132928 6.925063 4.159517 7.664651 2.805137 8.324979 5.114116 6.904726 2.839230 8.335346 4.112922 7.642119 3.222882 1.095710 9.242818 10.515750 7.237373 6.960508 6.111085 6.602809 2.326177 9.052375 4.622770 7.895104 4.095197 3.326102 3.670878 1.790969 0.000000 6.128398 9.338458 2.115358 10.909155 7.590422 6.113843 8.226905 5.321390 9.054173 3.404382 9.888171 5.792019 8.256087 3.926934 9.854793 4.544704 9.126691 2.572266 1.095847 10.899712 12.153346 8.168056 7.951310 6.685822 7.832316 3.591189 10.597863 4.728841 9.368742 3.332209 2.166827 3.318469 1.755667 1.755896 0.000000 6.048927 6.044959 8.861520 2.113165 6.329024 6.619218 4.928651 6.480269 4.847750 7.933352 2.693263 7.429493 4.105714 7.180310 3.857936 8.047215 2.870693 9.828395 9.098724 1.095847 3.334663 6.828377 7.023470 7.808402 4.665590 7.344942 4.291651 8.810773 2.587329 10.464180 10.564842 9.445450 9.446820 8.300966 9.977067 0.000000 7.423399 6.787072 10.581655 2.108402 7.545873 8.063899 6.055000 7.989546 5.696267 9.606013 3.378878 8.935632 5.352302 8.801070 4.437702 9.667876 3.986844 11.559899 10.811758 1.095815 2.591686 7.977076 8.136526 9.229524 6.019067 8.955154 4.534968 10.435807 3.732957 12.164789 12.313334 11.174225 11.109954 10.012165 11.704407 1.758019 0.000000 7.164876 6.586111 9.880725 2.103483 6.750723 7.275109 5.324541 7.454355 5.319904 8.870534 2.932250 7.947842 4.341584 8.273347 4.279705 8.720405 2.977535 10.702569 10.320576 1.095085 3.090460 6.990371 7.498295 8.092061 4.810664 8.617847 4.741247 9.373234 2.378706 11.256183 11.512207 10.202903 10.723867 9.605583 11.200677 1.785200 1.766763 0.000000 7.850178 6.210836 11.641225 2.108843 7.549141 8.440104 6.054775 8.544624 5.354653 10.488045 3.379019 9.425610 5.693884 9.612218 3.989885 10.402948 4.435051 12.653602 11.983048 2.588658 1.095908 7.877028 7.929833 9.588083 6.551839 9.862917 3.723542 11.208741 4.544797 13.101698 13.511994 12.338031 12.142600 11.308884 12.967510 3.569227 2.304271 3.018974 0.000000 6.679734 4.964358 10.875998 2.103617 6.763404 7.641422 5.325802 7.573382 4.343356 9.707746 2.932876 8.794908 5.320826 8.676566 2.978853 9.760777 4.280369 12.011321 11.112318 3.098964 1.095139 7.276883 6.965958 9.090165 6.326408 8.830703 2.365952 10.669322 4.754441 12.428941 12.856941 11.842075 11.133048 10.470198 12.133025 3.712635 3.030041 3.911238 1.766542 0.000000 7.008218 4.840451 11.026537 2.113199 6.334684 7.426837 4.927066 7.686264 4.109492 9.764455 2.692535 8.445725 4.842220 8.897996 2.876716 9.561437 3.851820 12.029303 11.486098 3.329272 1.095858 6.591077 6.593740 8.529093 5.785081 9.259545 2.587747 10.375940 4.293828 12.346609 12.959504 11.775337 11.564961 10.945662 12.522284 4.188373 3.568468 3.694920 1.758331 1.785262 0.000000 0.970560 2.439917 5.537596 5.825104 2.449940 2.476479 2.656475 1.919347 2.651786 4.300139 4.577581 3.841911 3.736021 3.140665 3.742437 4.575924 4.574846 6.772282 5.866737 6.671442 6.572514 3.533346 2.206087 4.581512 4.275350 3.447140 4.251696 5.636151 5.522615 6.916829 7.638445 7.035962 5.568402 5.712320 6.959498 6.264016 7.491208 7.232552 7.627870 6.397720 6.607285 0.000000 3.929518 0.972426 8.587396 4.708999 3.819341 4.872841 3.191714 4.884552 1.916089 7.281306 3.771379 6.185883 4.332136 6.204606 2.382113 7.273264 4.557356 9.752574 8.956375 6.017391 4.767438 4.497851 3.364680 6.526980 5.304708 6.498977 2.168658 8.250163 5.630123 9.853440 10.674045 9.882519 8.671996 8.699808 10.051258 6.100933 6.631390 6.653741 5.849590 4.455231 4.488306 3.124559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6522603 0.1333440 0.1262226</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.93369 -9.92792 -9.92026 -9.91737 -9.91424 -9.91133 -9.91030 -9.88478 -9.88453 -9.88412 -9.88058 -9.87768 -9.87669 -9.87415 -9.86815 -9.86784 -0.99191 -0.96328 -0.85613 -0.85196 -0.77254 -0.75642 -0.70700 -0.67176 -0.66928 -0.66389 -0.65074 -0.64257 -0.62520 -0.59045 -0.56577 -0.55496 -0.53380 -0.52456 -0.51400 -0.48901 -0.46964 -0.45423 -0.44041 -0.42895 -0.42717 -0.41244 -0.40842 -0.40478 -0.39588 -0.39210 -0.38051 -0.37900 -0.36572 -0.36187 -0.35820 -0.35521 -0.35252 -0.34397 -0.33949 -0.33471 -0.32902 -0.32762 -0.32540 -0.31262 -0.30596 -0.29480 -0.29051 -0.28516 -0.27954 -0.26206 -0.22476 -0.21940 -0.19203 -0.17763 -0.14806 -0.13979</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.01863 -0.00770 0.00407 0.01640 0.03330 0.07891 0.08841 0.09201 0.09270 0.09876 0.10264 0.10770 0.11052 0.11325 0.12565 0.13845 0.14405 0.14680 0.14848 0.14889 0.15240 0.15527 0.15719 0.16226 0.16553 0.17308 0.17846 0.18090 0.18816 0.19529 0.20479 0.20798 0.21428 0.22259 0.22381 0.23057 0.23662 0.23780 0.24360 0.25060 0.25393 0.25767 0.27878 0.28219 0.28511 0.29756 0.31161 0.32270 0.32502 0.33034 0.33368 0.33685 0.33958 0.34463 0.34828 0.35110 0.36127 0.36333 0.36715 0.37568 0.37803 0.38186 0.39145 0.39317 0.39985 0.40563 0.41170 0.41678 0.42242 0.42583 0.43556 0.43776 0.44343 0.44949 0.45041 0.45806 0.46573 0.46893 0.47321 0.48287 0.48917 0.50114 0.51713 0.53162 0.54140 0.56150 0.56690 0.56984 0.57838 0.60793 0.62371 0.63178 0.64594 0.65489 0.66975 0.68056 0.68529 0.68703 0.69455 0.71899 0.73499 0.74607 0.75493 0.76003 0.77236 0.79615 0.80493 0.81352 0.83309 0.83827 0.86311 0.86781 0.88299 0.89956 0.91984 0.93446 0.95003 0.96058 0.96710 0.97782 1.00333 1.01765 1.02056 1.03728 1.03921 1.04432 1.05382 1.06305 1.08367 1.08702 1.09540 1.10660 1.11664 1.11948 1.13051 1.13236 1.14607 1.15469 1.17095 1.18196 1.19486 1.20132 1.22432 1.24622 1.28205 1.29995 1.34115 1.36764 1.40480 1.41780 1.48085 1.49956 1.54818 1.58720 1.75906 1.79714 22.29442 22.38971 22.54429 22.54636 22.57278 22.58646 22.59183 22.59611 22.62079 22.63513 22.67436 22.71103 22.73462 22.76460 22.78724 22.83641 22.84814 31.57637 31.58107 41.53739 41.56641</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="254">1.13219 0.85954 0.94210 0.88713 1.15543 1.14278 1.19800 0.34949 0.34910 0.39926 1.13220 0.85954 0.94106 0.88663 1.18252 1.13676 1.17507 0.38933 0.36132 0.37862 1.15901 0.83128 0.80379 0.68824 0.99839 1.17250 0.94492 0.14819 0.35872 0.05042 1.15899 0.83131 0.79918 0.69499 0.94665 0.92790 1.24787 0.08200 0.04827 0.44937 1.17414 0.81409 0.71344 0.73762 0.87664 0.91385 0.93493 0.08932 0.20611 0.35531 1.17422 0.81396 0.74501 0.33868 0.89134 0.85346 0.90605 -0.01370 0.13923 -0.26635 1.17423 0.81394 0.74695 0.34727 0.88024 0.90189 0.86592 -0.05676 -0.11562 0.01457 1.17434 0.81377 0.76854 0.31239 0.85806 0.85832 0.85992 -0.00627 0.17156 0.06437 1.17431 0.81379 0.76780 0.31955 0.94797 0.78460 0.85316 0.06758 0.05453 0.10033 1.17437 0.81401 0.76782 0.28148 0.83530 0.81144 0.94776 -0.04900 0.12361 -0.18311 1.17437 0.81401 0.76674 0.28917 0.84446 0.88620 0.86095 -0.04048 -0.06153 -0.05273 1.17436 0.81396 0.74959 0.55608 0.89894 0.80540 0.92646 0.14382 0.23620 0.19080 1.17434 0.81394 0.75112 0.54394 0.90089 0.89054 0.84627 0.14660 0.07728 0.22483 1.17419 0.81401 0.73849 0.55226 0.89090 0.86439 0.93159 0.12957 0.25777 0.17488 1.17418 0.81401 0.73537 0.55138 0.89932 0.91631 0.87443 0.16682 0.21719 0.25866 1.17423 0.81408 0.74130 0.52094 0.91390 0.84864 0.91019 0.14716 0.23170 0.10609 1.17425 0.81405 0.74312 0.53676 0.90202 0.91500 0.84783 0.10256 0.19434 0.18324 1.17422 0.81438 0.73455 0.69278 0.87535 0.95058 0.88122 0.16952 0.21772 0.15382 1.17421 0.81438 0.73446 0.69538 0.95063 0.93693 0.82025 0.22608 0.20820 0.10742 1.17422 0.81440 0.73469 0.69390 0.96379 0.78786 0.95334 0.24282 0.09033 0.20948 1.17423 0.81439 0.73464 0.69408 0.82822 0.93205 0.94474 0.12946 0.21199 0.20517 0.51601 0.24024 0.51538 0.23131 0.52234 0.24194 0.51949 0.23053 0.51661 0.22065 0.52011 0.26156 0.52176 0.23786 0.52054 0.24312 0.51716 0.25223 0.51624 0.26512 0.51725 0.25285 0.51708 0.25056 0.51701 0.24951 0.51626 0.26495 0.51509 0.24001 0.51630 0.25978 0.51928 0.26041 0.51599 0.25597 0.51972 0.26314 0.51569 0.24559 0.48768 0.12798 0.49091 0.14894</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8093 1.1321 -0.3166</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1577</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.9606 -118.7748 -121.8566</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.8943 -6.7334 3.2522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.5701 -9.2441 -12.3260 -5.8943 -6.7334 3.2522</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.8620 -8.3200 9.5645 27.2325 57.0085 -39.1466 -8.7872 -13.2245 -12.2413 23.0308</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8103.7095 -1415.4529 -887.9419 -168.4010 -84.9081 18.1627 34.7083 -12.1829 11.4657 -1658.1910 -1674.4983 -352.0258 14.5315 -19.0497 -40.6081</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.064113"
                                 y3="-1.631021"
                                 z3="-1.746519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.5624"
                                 y3="-2.072945"
                                 z3="-1.262761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.023941"
                                 y3="0.86452"
                                 z3="-0.529282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.873508"
                                 y3="1.348768"
                                 z3="-0.019309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.015286"
                                 y3="-1.639727"
                                 z3="1.085367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.313277"
                                 y3="-0.964805"
                                 z3="0.634467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.266235"
                                 y3="-0.855607"
                                 z3="0.797508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.767276"
                                 y3="-0.993101"
                                 z3="-0.718704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.043099"
                                 y3="-1.074162"
                                 z3="-0.363013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.810294"
                                 y3="0.272638"
                                 z3="-0.145493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.698945"
                                 y3="0.633805"
                                 z3="0.245911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.14275"
                                 y3="-0.296892"
                                 z3="1.566581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.750602"
                                 y3="0.145391"
                                 z3="1.674002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.987289"
                                 y3="-0.39412"
                                 z3="-1.098852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.226467"
                                 y3="-0.36969"
                                 z3="-0.655349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.360067"
                                 y3="0.315215"
                                 z3="1.212613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.926352"
                                 y3="0.877516"
                                 z3="1.425909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.85851"
                                 y3="1.535886"
                                 z3="0.470125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.45704"
                                 y3="0.803684"
                                 z3="-1.927828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.328878"
                                 y3="2.381086"
                                 z3="0.918736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.637841"
                                 y3="1.078064"
                                 z3="-1.239787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.080433"
                                 y3="-1.792361"
                                 z3="2.178445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.067635"
                                 y3="-2.647625"
                                 z3="0.634932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.825531"
                                 y3="-0.265986"
                                 z3="2.617649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.179753"
                                 y3="0.356174"
                                 z3="2.58671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.266722"
                                 y3="-0.466969"
                                 z3="-2.152361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.771545"
                                 y3="-0.592494"
                                 z3="-1.579429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.954731"
                                 y3="0.80873"
                                 z3="1.985581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.242387"
                                 y3="1.633939"
                                 z3="2.148528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.180538"
                                 y3="0.842874"
                                 z3="1.275686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.764972"
                                 y3="1.932515"
                                 z3="-0.015167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.330274"
                                 y3="2.386589"
                                 z3="0.949786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.592039"
                                 y3="-0.2421"
                                 z3="-2.275036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.72714"
                                 y3="1.29073"
                                 z3="-2.607706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.421986"
                                 y3="1.324686"
                                 z3="-2.037428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.578533"
                                 y3="3.189186"
                                 z3="1.040845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.257255"
                                 y3="2.836725"
                                 z3="0.539225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.542237"
                                 y3="1.961229"
                                 z3="1.923288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.526163"
                                 y3="1.728487"
                                 z3="-1.269817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.042149"
                                 y3="1.276971"
                                 z3="-2.155544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.988966"
                                 y3="0.025685"
                                 z3="-1.283129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.125432"
                                 y3="-1.887821"
                                 z3="-1.492845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.162188"
                                 y3="-2.180269"
                                 z3="-2.039236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,10,11,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s3;s4;s6;s7;s8s10;s9s11;s10s12;s11s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.707007 0.000000 4.836282 7.248901 0.000000 6.864236 4.921151 9.922402 0.000000 3.019883 2.861900 5.827947 5.835385 0.000000 2.484958 3.618973 4.297646 6.637496 1.530886 0.000000 3.536080 2.411293 6.654736 4.305680 1.529707 2.586965 0.000000 1.399208 3.542429 3.753998 7.076265 2.596588 1.427581 3.394111 0.000000 3.446585 1.427650 7.330020 3.741649 2.579655 3.503168 1.413540 3.827800 0.000000 3.705228 5.967905 1.403765 8.751137 4.424279 2.893907 5.285199 2.470747 6.010275 0.000000 5.637902 3.763962 8.760302 1.400397 4.434992 5.275311 2.905286 5.784193 2.455558 7.528102 0.000000 3.730950 4.988754 3.747370 7.379100 2.561421 1.415263 3.539041 2.418308 4.674272 2.456881 6.061004 0.000000 4.772653 3.685242 7.160030 3.750728 2.579050 3.420602 1.415927 4.404165 2.392132 5.852377 2.464556 3.919865 0.000000 2.376552 4.852317 2.461003 8.123743 3.892962 2.476367 4.679916 1.411284 5.129203 1.425061 6.897155 2.797719 5.516103 0.000000 4.603334 2.457467 8.343165 2.463816 3.892564 4.756791 2.487855 5.032904 1.407871 7.084388 1.429163 5.811262 2.805238 6.229611 0.000000 4.220864 6.005119 2.470710 8.389137 3.876281 2.482348 4.790178 2.824652 5.797169 1.431421 7.132017 1.407775 5.134263 2.446424 6.880465 0.000000 5.681625 4.218356 8.187190 2.470254 3.886607 4.689880 2.480845 5.488963 2.790954 6.943888 1.431325 5.205268 1.407105 6.554588 2.444837 6.315119 0.000000 6.158657 8.431871 1.464942 10.744802 6.678796 5.190338 7.522526 4.954522 8.363127 2.483942 9.602550 4.285810 7.828242 3.798753 9.350653 2.878114 8.861194 0.000000 5.025780 7.615106 1.465335 10.519495 6.682985 5.183018 7.441984 4.278407 7.888411 2.484049 9.412017 4.940311 8.084344 2.867334 8.854338 3.807659 9.029632 2.539189 0.000000 8.004431 6.227654 10.563029 1.467301 6.689902 7.442715 5.195762 8.026316 4.937404 9.439417 2.482411 7.963447 4.286352 8.996169 3.803241 8.935991 2.879250 11.228235 11.266195 0.000000 7.246524 5.151564 10.687564 1.465282 6.689587 7.483594 5.196210 7.706946 4.280535 9.545337 2.482737 8.384736 4.946784 8.751003 2.872679 9.357273 3.807667 11.631831 11.119581 2.540186 0.000000 4.049568 3.823549 6.231298 6.264052 1.105604 2.142107 2.144297 3.446408 3.388836 4.855592 4.889241 2.619915 2.713307 4.598431 4.581481 4.016305 4.090881 6.883441 7.246297 6.947314 7.254124 0.000000 2.825888 2.483106 6.294021 6.284553 1.107080 2.176879 2.162036 2.817211 2.715537 4.916842 4.909739 3.358529 3.422424 4.173350 4.102686 4.567415 4.607008 7.255903 7.000093 7.283485 6.958630 1.770829 0.000000 4.635627 5.459007 4.627207 7.378218 2.740810 2.164201 3.635874 3.415164 4.950131 3.444467 6.079030 1.098330 3.721347 3.895957 6.020461 2.160260 5.030728 4.911570 5.915523 7.815296 8.508126 2.359679 3.631453 0.000000 5.268847 4.567873 6.960865 4.628218 2.768713 3.430953 2.162668 4.629394 3.389999 5.689682 3.450036 3.536409 1.096965 5.613426 3.902161 4.743394 2.160986 7.443708 8.039175 4.908934 5.919269 2.524075 3.750874 3.069165 0.000000 2.524125 5.166329 2.737712 8.608725 4.736041 3.439505 5.422219 2.140216 5.636014 2.206810 7.448754 3.888800 6.339525 1.092369 6.664234 3.455948 7.277762 4.195978 2.542138 9.561767 9.083566 5.537597 4.862324 4.987026 6.550381 0.000000 4.948742 2.678122 8.976985 2.723379 4.747413 5.558360 3.463472 5.619597 2.167763 7.764593 2.200215 6.705493 3.900448 6.778801 1.095753 7.712284 3.450701 10.073164 9.340100 4.184291 2.527683 5.513532 4.779739 7.003523 4.997406 7.062663 0.000000 5.313814 7.021004 2.733286 9.069125 4.724886 3.456618 5.607139 3.917232 6.710823 2.202210 7.850848 2.163616 5.752210 3.449133 7.741627 1.093006 6.904148 2.539633 4.191864 9.476067 10.123882 4.670445 5.472666 2.467391 5.189324 4.384441 8.623692 0.000000 6.661629 5.310390 8.723236 2.727893 4.739160 5.458931 3.453733 6.341852 3.883290 7.540291 2.197423 5.750345 2.160179 7.312138 3.446232 6.797600 1.092810 9.254889 9.642926 2.534573 4.186631 4.773004 5.540922 5.432640 2.465592 8.079602 4.374320 7.246104 0.000000 6.436745 8.654409 2.143851 11.141135 6.649050 5.231548 7.652968 5.179313 8.601662 2.821875 9.935208 4.205642 7.971707 4.167185 9.679409 2.870098 9.108195 1.110359 3.284432 11.617236 12.085405 6.706021 7.185668 4.690045 7.491966 4.685886 10.452556 2.336522 9.496271 0.000000 6.942345 9.324447 2.106209 11.653111 7.715591 6.207855 8.540160 5.833622 9.313604 3.391503 10.547434 5.370020 8.863526 4.567110 10.273209 3.964401 9.854515 1.102042 2.577444 12.138146 12.492380 7.960508 8.251353 6.013585 8.507248 4.750039 10.947181 3.628132 10.242947 1.787507 0.000000 6.450688 8.502456 2.144336 10.302106 6.669236 5.240947 7.351799 5.186628 8.250265 2.824670 9.224668 4.212103 7.462322 4.173588 9.131886 2.870781 8.406893 1.110317 3.286688 10.659198 11.260818 6.821588 7.387819 4.701186 7.013027 4.693012 9.905300 2.335515 8.688727 1.792266 1.787646 0.000000 4.765558 7.454038 2.143595 10.823439 6.659267 5.224491 7.540082 4.197020 7.914764 2.823920 9.666683 5.163198 8.346222 2.862034 8.966923 4.178037 9.354865 3.281486 1.110154 11.676802 11.354505 7.253592 6.803408 6.174587 8.357731 2.339383 9.395922 4.683788 10.056566 3.759139 3.348392 4.168693 0.000000 4.764036 7.258202 2.142334 9.943621 6.665429 5.220496 7.219611 4.188676 7.514486 2.817732 8.920403 5.159873 7.848946 2.853496 8.356348 4.173171 8.661219 3.288335 1.110047 10.712057 10.457020 7.348781 7.001086 6.176329 7.921284 2.330165 8.765359 4.682651 9.287245 4.170573 3.359450 3.770998 1.791170 0.000000 6.125980 8.711740 2.107318 11.474387 7.719158 6.203200 8.479344 5.364466 8.956328 3.392220 10.398279 5.824968 9.052990 3.953778 9.893113 4.577897 9.979282 2.578747 1.102078 12.162964 12.088692 8.228296 8.064486 6.732561 8.950257 3.630280 10.382360 4.747437 10.536506 3.356660 2.139307 3.353046 1.788879 1.788540 0.000000 7.927373 6.487964 10.003843 2.144312 6.665100 7.220402 5.233630 7.801079 5.155131 8.960249 2.817013 7.589781 4.202710 8.640604 4.167823 8.444559 2.867367 10.582579 10.733888 1.109483 3.283329 6.914905 7.387918 7.445573 4.686934 9.225619 4.670992 8.909303 2.330459 11.014443 11.461653 9.941675 11.234292 10.174065 11.574262 0.000000 8.876249 7.028063 11.502029 2.107304 7.725391 8.471933 6.213719 8.980147 5.819637 10.411480 3.388781 9.024139 5.370374 9.928909 4.570971 9.965156 3.964798 12.185594 12.142665 1.101598 2.577100 8.017591 8.270347 8.903824 6.010519 10.433847 4.735714 10.511392 3.622979 12.618103 13.065349 11.603534 12.562045 11.530403 13.026455 1.787165 0.000000 8.367533 6.501121 10.902385 2.143827 6.674958 7.564444 5.242723 8.314877 5.165727 9.726306 2.823717 8.017816 4.211403 9.350605 4.176763 9.081048 2.874835 11.500854 11.711324 1.109471 3.285448 6.765277 7.271360 7.728301 4.695487 10.005240 4.682508 9.566846 2.333916 11.793794 12.458966 10.924291 12.101764 11.244536 12.618839 1.793128 1.787001 0.000000 8.314194 6.252189 11.606021 2.106946 7.725432 8.505112 6.214356 8.745964 5.364232 10.498854 3.389530 9.343305 5.829086 9.748869 3.958271 10.290643 4.577087 12.507782 12.036834 2.578593 1.101393 8.242208 8.030629 9.425555 6.733508 10.074696 3.615346 11.013296 4.741013 12.989386 13.351780 12.080348 12.318461 11.341005 12.977166 3.356495 2.138489 3.349358 0.000000 6.775704 4.911991 10.204951 2.144084 6.677447 7.293913 5.246517 7.320247 4.211330 9.133168 2.825747 8.243424 5.174957 8.269282 2.873810 9.103115 4.178872 11.215416 10.512318 3.279098 1.110417 7.378694 6.923511 8.504653 6.185058 8.489916 2.332647 9.915242 4.678848 11.743531 12.017448 10.884002 10.742803 9.779757 11.464843 3.753453 3.342319 4.165954 1.786246 0.000000 7.259844 4.898893 11.070503 2.142903 6.665914 7.614525 5.235448 7.843200 4.198350 9.868166 2.819923 8.622627 5.169399 8.987955 2.860390 9.680752 4.176614 12.071342 11.490516 3.291176 1.110255 7.219792 6.774046 8.738850 6.181699 9.309459 2.320969 10.496415 4.680433 12.462430 12.957880 11.776458 11.626489 10.871511 12.501524 4.171080 3.360788 3.771871 1.785578 1.795351 0.000000 1.005694 1.713471 5.700809 6.134836 2.592462 2.605454 2.871919 2.023727 2.577031 4.478968 4.899768 3.995086 4.205041 3.252169 3.773771 4.757703 5.047732 6.960116 5.988276 7.334084 6.486588 3.672807 2.267600 4.734644 4.835472 3.510197 4.107529 5.833898 6.083141 7.196234 7.801410 7.164315 5.762292 5.702791 7.089666 7.370405 8.196910 7.655562 7.574373 6.095816 6.410253 0.000000 3.285784 0.987004 7.949285 4.887275 3.846651 4.550263 3.256467 4.312060 2.011809 6.728563 3.937325 5.922964 4.400708 5.530981 2.515160 6.877300 4.684146 9.189031 8.183459 6.291540 4.830737 4.792562 3.428811 6.422846 5.366385 5.693966 2.307051 7.908853 5.766488 9.472549 10.035239 9.269704 7.996257 7.735233 9.272149 6.645048 6.970528 6.654197 5.908862 4.501135 4.481313 2.370078 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6298485 0.1247581 0.1194017</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= 242 242 243 243 243 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 12094 LenP2D= 37916.</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= 254 RedAO= T EigKep= 3.38D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 236 237 237 237 238 MxSgAt= 43 MxSgA2= 43.</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">-919.306896888739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.442503345427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135606456688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.677759305328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235255959900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.683817552444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006058247116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.698836360943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015018808499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699800314887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000963953945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699823565493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023250605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699841475092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017909599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699659685170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000181789922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699660026543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699660282853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699660480934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699660505297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699660505909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699660506071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.699660506097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-919.699660506</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">9.165351195366e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.422915360954e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.947198615099e+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=532916097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215232 IEndB=      215232 NGot=   939524096 MDV=   414898560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898560 LenY=   414833603</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=  32385 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">7.11846243e-01 4.45419175e-01 -1.24575168e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006248174 0.005158287 -0.030567590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023220785 -0.029381581 -0.009281516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552351 -0.000484364 -0.000636607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002822462 -0.003312469 0.000600454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006695460 -0.010819972 0.003629106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009922135 -0.007698656 0.022746222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035055296 -0.026803466 0.005327705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022718520 0.006866248 0.012067609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023711731 0.029803697 0.009509817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032954360 0.020381614 -0.008151224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028209120 0.018069488 -0.007314213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007761782 0.004307451 -0.003224872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012735243 0.013421901 -0.000086548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012481322 0.000838454 -0.018922932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005297364 -0.010791018 -0.004721950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465812 -0.006264121 0.026147646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014666285 0.013753305 0.014290436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004703 0.000598754 0.001045707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438344 0.001110509 -0.001959658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892294 0.001768102 0.003582230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073553 0.000533985 -0.003585365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005125406 -0.000789574 0.004953507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007275256 -0.007043782 -0.004817431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003275976 -0.002781256 0.004807077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006527493 -0.000926174 0.002272584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001456487 0.001104294 -0.003947631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006513419 -0.000119659 -0.005103517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006040454 0.002786407 0.001011027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004253497 0.005026029 0.000964095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002435037 -0.006673087 0.007299555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001682090 0.002172052 -0.005485520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002258873 0.002884182 0.009726653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002226521 -0.005163302 -0.008501965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007042199 0.004194453 -0.006186685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004385221 0.001272028 0.003843772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006741230 0.001808782 -0.000715727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005064420 -0.000099739 -0.003059752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437332 0.008868847 0.009415946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002483403 0.004864875 0.001188362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005265016 -0.005947505 -0.010829161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312302 -0.007029836 0.002645563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016856839 -0.013038492 -0.000021631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008917233 -0.006425692 -0.009953578</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035055296</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010764543</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">-919.734429734381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734596270304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166535922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734595815418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000454886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734419507683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000176307735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734420081540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000573858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734420027870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734420290409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734420295338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734420296004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734420296081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734420296097</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">-919.734420296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.150840422752e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.356723270880e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.914940994638e+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=532916097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215232 IEndB=      215232 NGot=   939524096 MDV=   414898560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898560 LenY=   414833603</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=  32385 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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.806538 -18.740071 -14.022510 -14.000268 -9.963471 -9.945754 -9.934124 -9.931887 -9.931672 -9.920105 -9.915165 -9.913471 -9.900751 -9.897883 -9.897021 -9.891015 -9.890087 -9.877985 -9.877661 -9.867895 -9.864319 -0.977326 -0.920097 -0.868065 -0.845633 -0.767378 -0.739460 -0.700590 -0.678068 -0.664079 -0.656373 -0.654329 -0.632109 -0.626236 -0.593744 -0.564570 -0.556194 -0.518645 -0.516918 -0.509728 -0.492066 -0.464609 -0.459839 -0.434807 -0.424179 -0.417558 -0.416429 -0.412831 -0.396541 -0.394562 -0.390348 -0.380368 -0.371351 -0.367422 -0.365881 -0.358588 -0.355757 -0.348263 -0.347193 -0.342605 -0.337808 -0.327416 -0.324685 -0.322903 -0.307322 -0.301283 -0.298884 -0.294597 -0.286720 -0.266042 -0.250841 -0.236975 -0.215704 -0.203079 -0.164224 -0.159689 -0.137380 -0.026733 -0.011086 0.000957 0.015891 0.022813 0.066671 0.074575 0.086570 0.090588 0.092609 0.095401 0.102845 0.110152 0.116935 0.120871 0.132477 0.135688 0.138183 0.138995 0.145349 0.152003 0.152542 0.155802 0.156221 0.161837 0.164401 0.172726 0.180085 0.180404 0.187666 0.198442 0.198829 0.207554 0.212967 0.223719 0.227787 0.231550 0.232450 0.238341 0.241120 0.244503 0.257608 0.265915 0.272970 0.282069 0.303016 0.305720 0.311690 0.315707 0.324497 0.326866 0.330701 0.333790 0.337339 0.342191 0.343183 0.348754 0.354649 0.355922 0.359638 0.365602 0.369099 0.374737 0.380750 0.386376 0.392200 0.396243 0.407105 0.416091 0.425055 0.426945 0.429900 0.435535 0.439651 0.442996 0.448139 0.455596 0.459251 0.463581 0.469649 0.471976 0.487345 0.505455 0.512576 0.530670 0.544836 0.552899 0.573194 0.575951 0.592088 0.599812 0.610648 0.612004 0.622385 0.642142 0.657869 0.668172 0.677905 0.687881 0.696096 0.718654 0.731197 0.742645 0.754127 0.768812 0.777775 0.783008 0.810727 0.833351 0.838434 0.851757 0.859072 0.863194 0.906962 0.922185 0.924688 0.933714 0.964594 0.982356 0.994645 1.009703 1.019105 1.028461 1.035308 1.039856 1.053148 1.058768 1.070556 1.087473 1.095320 1.096773 1.105061 1.112156 1.115128 1.120740 1.131135 1.140876 1.146911 1.153978 1.180306 1.192198 1.197241 1.220514 1.267838 1.276227 1.325257 1.341659 1.343303 1.388553 1.434516 1.463083 1.486695 1.559065 1.580026 1.731865 1.811700 22.281837 22.390757 22.522795 22.541212 22.566857 22.569692 22.584601 22.590180 22.606523 22.627106 22.662710 22.699828 22.712904 22.727735 22.768788 22.794692 22.831887 31.553558 31.575084 41.516263 41.598754</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.117184 29.116336 22.047470 22.047542 15.955831 15.957236 15.957933 15.956272 15.957975 15.957374 15.958075 15.958040 15.953421 15.954457 15.954808 15.954624 15.956440 15.954492 15.955368 15.954743 15.953243 2.576316 2.571201 1.826169 1.825731 1.567697 1.564951 1.539142 1.521888 1.622256 1.622569 1.487036 1.673089 1.535111 1.577080 1.632981 1.588740 1.606144 1.541085 1.481916 1.474484 1.418534 1.368252 1.357415 1.374315 1.381374 1.059532 1.407608 1.030184 1.419411 1.286797 1.216416 1.451364 0.997295 1.372487 1.291727 1.378801 0.995279 1.358877 1.454363 1.372346 1.248992 1.435672 1.403335 1.552942 1.447999 1.505606 1.477916 1.554820 1.502524 2.078119 1.337817 1.308108 1.536813 1.639842 1.561235 1.543457 1.451395 1.647835 1.484031 1.691014 1.509084 1.567972 1.190961 1.421615 1.362665 1.197355 1.180176 1.483109 1.226812 1.398358 1.508884 1.469815 1.301645 1.191022 1.072910 1.374804 1.223294 1.365634 0.825637 1.492411 1.274745 1.340673 1.500369 1.387719 1.379035 1.226221 1.368520 1.292922 1.384798 1.564242 1.432691 1.450364 1.578591 1.538674 1.549456 1.534338 1.451650 1.634927 1.559745 1.544999 1.778873 1.499013 1.957684 1.560821 1.784537 1.355761 1.389606 1.675079 1.879565 1.790841 1.666961 1.249153 1.777282 1.648265 1.920650 1.680161 2.105990 1.850504 1.933229 1.605293 1.517750 1.732917 1.733106 1.758455 1.913249 1.591938 2.314520 1.930582 2.613362 1.944662 1.911780 1.945730 2.096584 1.873571 2.285044 2.087482 2.011957 2.216446 1.648714 1.998202 1.932716 2.111182 2.086603 2.175772 1.921509 2.692771 2.381117 2.128664 2.610718 2.564959 2.745958 2.670818 2.452286 2.008749 2.305946 2.146967 2.325445 2.270649 2.351106 2.431444 2.485819 2.419042 2.416193 2.562190 2.523843 3.090635 2.756287 3.031630 2.921116 2.970109 2.846063 2.872588 2.893115 2.812473 2.830264 2.859994 2.850252 2.725622 2.889266 2.827764 2.658442 2.562923 2.948408 2.536716 2.760876 2.777419 2.735280 2.794218 2.810517 2.642087 2.801020 2.748267 2.741503 2.757939 2.824568 2.732175 2.839385 2.871616 2.802212 2.932265 2.949141 2.711904 2.690466 2.809520 2.818664 3.082510 3.030177 3.009265 3.994131 4.036016 5.031916 5.216285 57.412734 57.405897 57.391277 57.391181 57.394238 57.409778 57.395236 57.408090 57.406090 57.406272 57.408114 57.395699 57.384309 57.398635 57.399269 57.384111 57.385190 80.069924 80.069902 105.844405 105.843107</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.150840422752D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6590.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 19:54:10 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.415035 -0.443045 -0.155461 -0.186527 -0.815465 0.418101 0.427362 0.124990 0.116378 0.476323 0.518847 -0.495590 -0.369741 -0.528046 -0.607666 -0.408227 -0.413188 -0.664132 -0.667939 -0.664827 -0.668963 0.243753 0.253313 0.235719 0.249977 0.262735 0.218326 0.240379 0.236346 0.230613 0.218645 0.229897 0.232356 0.233483 0.218794 0.244901 0.223911 0.220310 0.228033 0.217143 0.238726 0.384339 0.360150</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="254">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13224 0.85952 0.93898 0.89983 1.08813 1.22754 1.15751 0.28046 0.46988 0.41342 1.13224 0.85956 0.93469 0.91604 1.18968 1.20326 1.07670 0.45836 0.44914 0.31098 1.15905 0.83126 0.80489 0.69713 1.00566 1.16154 0.93552 0.16384 0.34716 0.05155 1.15905 0.83126 0.80517 0.69841 1.02301 1.07695 1.00230 0.18355 0.24165 0.13733 1.17421 0.81415 0.71277 0.76768 0.85784 0.90608 0.93060 0.07439 0.22228 0.30509 1.17430 0.81402 0.74286 0.37334 0.86840 0.85448 0.88714 -0.01206 0.12655 -0.24205 1.17432 0.81398 0.74892 0.37488 0.86940 0.86676 0.87027 -0.03889 0.01876 -0.08932 1.17447 0.81383 0.76854 0.37811 0.87412 0.79847 0.84995 0.05813 0.14530 0.05099 1.17446 0.81379 0.76794 0.38139 0.90638 0.78011 0.83540 0.03065 0.07603 0.02872 1.17442 0.81408 0.76552 0.32415 0.82146 0.81119 0.93246 -0.02677 0.11453 -0.16307 1.17441 0.81407 0.76576 0.32567 0.82312 0.83932 0.90359 -0.02025 0.01461 -0.08722 1.17440 0.81399 0.75027 0.55825 0.88481 0.80374 0.91958 0.12491 0.20314 0.17190 1.17440 0.81398 0.75164 0.56136 0.87802 0.83723 0.89280 0.14971 0.12055 0.19575 1.17423 0.81406 0.73801 0.55706 0.88532 0.85264 0.92299 0.14870 0.24631 0.16593 1.17421 0.81408 0.73370 0.55939 0.88954 0.87690 0.90016 0.16752 0.22538 0.21581 1.17428 0.81414 0.74046 0.53089 0.89757 0.85515 0.89309 0.14102 0.25764 0.10314 1.17429 0.81412 0.74256 0.53590 0.88415 0.87889 0.87934 0.12390 0.21631 0.14911 1.17426 0.81440 0.73331 0.70018 0.88770 0.91118 0.88467 0.18393 0.19370 0.16154 1.17426 0.81439 0.73344 0.70184 0.93242 0.95141 0.80008 0.21528 0.22267 0.10100 1.17426 0.81439 0.73337 0.70323 0.93321 0.86140 0.89016 0.21333 0.15437 0.16491 1.17426 0.81439 0.73310 0.70452 0.89976 0.94999 0.83605 0.19142 0.21740 0.12742 0.51346 0.26549 0.51023 0.24282 0.51802 0.27347 0.51635 0.25715 0.51401 0.23322 0.51513 0.25723 0.51871 0.25248 0.51780 0.24630 0.51130 0.26013 0.51392 0.27497 0.51138 0.26051 0.51106 0.25685 0.51115 0.25731 0.51407 0.27587 0.51089 0.25438 0.51347 0.27139 0.51105 0.25615 0.51330 0.26707 0.51098 0.25831 0.51119 0.25969 0.45722 0.13105 0.47866 0.15038</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.467511 -0.530648 -0.157584 -0.158671 -0.765076 0.413017 0.390915 0.088093 0.205120 0.432023 0.446902 -0.404998 -0.375446 -0.505247 -0.556695 -0.407379 -0.398568 -0.644888 -0.646797 -0.642629 -0.648319 0.221053 0.246941 0.208514 0.226502 0.252772 0.227635 0.228805 0.235897 0.228573 0.211111 0.228103 0.232096 0.231537 0.210059 0.234733 0.215139 0.232795 0.219628 0.230702 0.229114 0.411724 0.370953</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.56410019e+00 1.04489434e+00 -2.08038626e-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">3.9755 2.6559 -0.5288</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8102</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.0188 -124.4865 -117.0552</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5749 -6.8280 3.6578</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.5013 -15.9663 -8.5350 -2.5749 -6.8280 3.6578</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.0673 -7.4151 0.3131 33.2804 98.9737 -55.4345 14.7733 -2.6930 0.1079 24.1560</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8465.0637 -1248.7945 -1145.2470 -130.6174 -211.6455 -156.5890 -84.5092 -228.3727 -84.8030 -1748.6204 -1747.1651 -391.4818 17.9276 -82.2653 -94.0593</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">-919.7344203</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.788E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.112E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.2161488,-11.8705608,-6.345588,-1.9143957,-5.0764318,2.7194626</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H22N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5641002 1.0448943 -0.2080386</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.06411315"
                        y3="-1.63102075"
                        z3="-1.74651861">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018934 -0.000026829 0.000047132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033061 0.000018205 -0.000056170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003859 0.000020074 0.000011733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033023 -0.000017382 0.000015167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009214 -0.000059362 -0.000025224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021031 0.000052314 0.000117992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012785 0.000015833 0.000024581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000032160 -0.000027433 -0.000074177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018716 -0.000005776 0.000023447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001965 0.000002440 0.000004157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021213 -0.000003714 -0.000032461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007529 -0.000000060 -0.000031073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000033618 0.000028017 -0.000009596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014770 0.000005425 0.000003271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009911 0.000010725 -0.000012294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018257 0.000016847 0.000009243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017393 -0.000006045 0.000002066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004305 -0.000011238 -0.000020639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003747 0.000010128 0.000011219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000023091 -0.000000197 -0.000034178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009815 -0.000008359 0.000026799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010521 0.000000889 0.000010446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004136 0.000023488 0.000016657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003545 0.000003249 0.000004136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005889 0.000007578 -0.000005724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005613 -0.000004282 0.000008511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009727 -0.000018604 0.000006862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008540 0.000001145 -0.000005134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014213 0.000009887 -0.000009287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001135 0.000010757 0.000007546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007520 0.000009255 0.000004174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003044 0.000009620 0.000002391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000011475 -0.000002831 0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000412 -0.000012037 0.000004044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003678 -0.000003239 0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010697 -0.000006283 -0.000011168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000311 -0.000004136 -0.000008588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006789 0.000000997 -0.000008525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002004 -0.000010399 -0.000022588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002740 -0.000010433 -0.000017573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004569 -0.000001927 -0.000011736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000004297 0.000020174 0.000009150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000011450 -0.000036480 0.000022608</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="1.56239972"
                        y3="-2.07294473"
                        z3="-1.26276063"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.02394076"
                        y3="0.86451959"
                        z3="-0.5292818"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.87350814"
                        y3="1.34876794"
                        z3="-0.0193094"/>
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                        x3="-0.01528592"
                        y3="-1.63972736"
                        z3="1.08536737"/>
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                        id="a6"
                        x3="-1.31327706"
                        y3="-0.96480457"
                        z3="0.63446673"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26623463"
                        y3="-0.85560693"
                        z3="0.79750833"/>
                  <atom elementType="C"
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                        x3="-1.76727624"
                        y3="-0.99310086"
                        z3="-0.71870399"/>
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                        x3="2.04309942"
                        y3="-1.07416186"
                        z3="-0.36301311"/>
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                        x3="-3.81029414"
                        y3="0.27263826"
                        z3="-0.14549255"/>
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                        x3="3.69894543"
                        y3="0.63380502"
                        z3="0.24591082"/>
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                        id="a12"
                        x3="-2.14274988"
                        y3="-0.29689208"
                        z3="1.56658087"/>
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                        id="a13"
                        x3="1.75060167"
                        y3="0.14539128"
                        z3="1.67400179"/>
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                        x3="-2.98728867"
                        y3="-0.39411981"
                        z3="-1.09885241"/>
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                        x3="3.22646701"
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                        z3="-0.65534898"/>
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                        z3="1.21261259"/>
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                        x3="2.92635151"
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                        z3="1.4259089"/>
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                        x3="-5.8585099"
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                        z3="-1.23978686"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.08043309"
                        y3="-1.79236133"
                        z3="2.17844509"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.06763506"
                        y3="-2.64762505"
                        z3="0.63493152"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.82553076"
                        y3="-0.2659862"
                        z3="2.6176493"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.17975322"
                        y3="0.35617447"
                        z3="2.5867096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26672174"
                        y3="-0.46696933"
                        z3="-2.15236105"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77154495"
                        y3="-0.59249361"
                        z3="-1.57942905"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.95473077"
                        y3="0.8087299"
                        z3="1.98558052"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.24238695"
                        y3="1.63393943"
                        z3="2.14852838"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.1805384"
                        y3="0.84287395"
                        z3="1.27568647"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.76497183"
                        y3="1.9325146"
                        z3="-0.0151672"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.33027373"
                        y3="2.38658912"
                        z3="0.94978579"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.59203858"
                        y3="-0.2421"
                        z3="-2.27503585"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.72713954"
                        y3="1.29073045"
                        z3="-2.60770627"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.42198568"
                        y3="1.32468639"
                        z3="-2.03742808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.578533"
                        y3="3.18918569"
                        z3="1.04084469"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.25725474"
                        y3="2.83672451"
                        z3="0.53922548"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.54223716"
                        y3="1.96122941"
                        z3="1.92328844"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.52616272"
                        y3="1.72848655"
                        z3="-1.26981654"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.04214948"
                        y3="1.27697136"
                        z3="-2.15554447"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.98896594"
                        y3="0.02568549"
                        z3="-1.2831289"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.12543154"
                        y3="-1.88782117"
                        z3="-1.49284495"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.16218764"
                        y3="-2.18026871"
                        z3="-2.03923571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,10,11,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s3;s4;s6;s7;s8s10;s9s11;s10s12;s11s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Aug-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H22N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.06411"
                        y3="-1.63102"
                        z3="-1.74652"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5624"
                        y3="-2.07294"
                        z3="-1.26276"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.02394"
                        y3="0.86452"
                        z3="-0.52928"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.87351"
                        y3="1.34877"
                        z3="-0.01931"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.01529"
                        y3="-1.63973"
                        z3="1.08537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.31328"
                        y3="-0.96481"
                        z3="0.63447"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26623"
                        y3="-0.85561"
                        z3="0.79751"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.76728"
                        y3="-0.9931"
                        z3="-0.7187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0431"
                        y3="-1.07416"
                        z3="-0.36301"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.81029"
                        y3="0.27264"
                        z3="-0.14549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.69895"
                        y3="0.63381"
                        z3="0.24591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14275"
                        y3="-0.29689"
                        z3="1.56658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7506"
                        y3="0.14539"
                        z3="1.6740"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.98729"
                        y3="-0.39412"
                        z3="-1.09885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.22647"
                        y3="-0.36969"
                        z3="-0.65535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.36007"
                        y3="0.31522"
                        z3="1.21261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.92635"
                        y3="0.87752"
                        z3="1.42591"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.85851"
                        y3="1.53589"
                        z3="0.47013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.45704"
                        y3="0.80368"
                        z3="-1.92783"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.32888"
                        y3="2.38109"
                        z3="0.91874"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.63784"
                        y3="1.07806"
                        z3="-1.23979"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.08043"
                        y3="-1.79236"
                        z3="2.17844"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.06764"
                        y3="-2.64763"
                        z3="0.63493"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.82553"
                        y3="-0.26599"
                        z3="2.61765"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.17975"
                        y3="0.35617"
                        z3="2.58671"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26672"
                        y3="-0.46697"
                        z3="-2.15236"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77155"
                        y3="-0.59249"
                        z3="-1.57943"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.95473"
                        y3="0.80873"
                        z3="1.98558"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.24239"
                        y3="1.63394"
                        z3="2.14853"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.18054"
                        y3="0.84287"
                        z3="1.27569"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.76497"
                        y3="1.93252"
                        z3="-0.01517"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.33027"
                        y3="2.38659"
                        z3="0.94979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.59204"
                        y3="-0.2421"
                        z3="-2.27504"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.72714"
                        y3="1.29073"
                        z3="-2.60771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.42199"
                        y3="1.32469"
                        z3="-2.03743"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.57853"
                        y3="3.18919"
                        z3="1.04085"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.25725"
                        y3="2.83673"
                        z3="0.53923"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.54224"
                        y3="1.96123"
                        z3="1.92329"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.52616"
                        y3="1.72849"
                        z3="-1.26982"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.04215"
                        y3="1.27697"
                        z3="-2.15554"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.98897"
                        y3="0.02569"
                        z3="-1.28313"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.12543"
                        y3="-1.88782"
                        z3="-1.49285"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.16219"
                        y3="-2.18027"
                        z3="-2.03924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,10,11,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s3;s4;s6;s7;s8s10;s9s11;s10s12;s11s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8241.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=000113293-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">000113293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000172 0.000059 0.096428 0.024080</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.007103e-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">1606.9637840984</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.064113"
                                 y3="-1.631021"
                                 z3="-1.746519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.5624"
                                 y3="-2.072945"
                                 z3="-1.262761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.023941"
                                 y3="0.86452"
                                 z3="-0.529282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.873508"
                                 y3="1.348768"
                                 z3="-0.019309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.015286"
                                 y3="-1.639727"
                                 z3="1.085367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.313277"
                                 y3="-0.964805"
                                 z3="0.634467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.266235"
                                 y3="-0.855607"
                                 z3="0.797508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.767276"
                                 y3="-0.993101"
                                 z3="-0.718704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.043099"
                                 y3="-1.074162"
                                 z3="-0.363013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.810294"
                                 y3="0.272638"
                                 z3="-0.145493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.698945"
                                 y3="0.633805"
                                 z3="0.245911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.14275"
                                 y3="-0.296892"
                                 z3="1.566581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.750602"
                                 y3="0.145391"
                                 z3="1.674002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.987289"
                                 y3="-0.39412"
                                 z3="-1.098852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.226467"
                                 y3="-0.36969"
                                 z3="-0.655349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.360067"
                                 y3="0.315215"
                                 z3="1.212613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.926352"
                                 y3="0.877516"
                                 z3="1.425909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.85851"
                                 y3="1.535886"
                                 z3="0.470125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.45704"
                                 y3="0.803684"
                                 z3="-1.927828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.328878"
                                 y3="2.381086"
                                 z3="0.918736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.637841"
                                 y3="1.078064"
                                 z3="-1.239787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.080433"
                                 y3="-1.792361"
                                 z3="2.178445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.067635"
                                 y3="-2.647625"
                                 z3="0.634932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.825531"
                                 y3="-0.265986"
                                 z3="2.617649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.179753"
                                 y3="0.356174"
                                 z3="2.58671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.266722"
                                 y3="-0.466969"
                                 z3="-2.152361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.771545"
                                 y3="-0.592494"
                                 z3="-1.579429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.954731"
                                 y3="0.80873"
                                 z3="1.985581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.242387"
                                 y3="1.633939"
                                 z3="2.148528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.180538"
                                 y3="0.842874"
                                 z3="1.275686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.764972"
                                 y3="1.932515"
                                 z3="-0.015167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.330274"
                                 y3="2.386589"
                                 z3="0.949786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.592039"
                                 y3="-0.2421"
                                 z3="-2.275036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.72714"
                                 y3="1.29073"
                                 z3="-2.607706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.421986"
                                 y3="1.324686"
                                 z3="-2.037428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.578533"
                                 y3="3.189186"
                                 z3="1.040845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.257255"
                                 y3="2.836725"
                                 z3="0.539225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.542237"
                                 y3="1.961229"
                                 z3="1.923288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.526163"
                                 y3="1.728487"
                                 z3="-1.269817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.042149"
                                 y3="1.276971"
                                 z3="-2.155544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.988966"
                                 y3="0.025685"
                                 z3="-1.283129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.125432"
                                 y3="-1.887821"
                                 z3="-1.492845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.162188"
                                 y3="-2.180269"
                                 z3="-2.039236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,10,11,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s3;s4;s6;s7;s8s10;s9s11;s10s12;s11s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.707007 0.000000 4.836283 7.248902 0.000000 6.864236 4.921151 9.922402 0.000000 3.019883 2.861901 5.827947 5.835385 0.000000 2.484959 3.618973 4.297647 6.637496 1.530886 0.000000 3.536080 2.411293 6.654737 4.305680 1.529707 2.586965 0.000000 1.399208 3.542429 3.753998 7.076264 2.596587 1.427581 3.394111 0.000000 3.446585 1.427650 7.330020 3.741649 2.579654 3.503168 1.413539 3.827799 0.000000 3.705228 5.967905 1.403765 8.751137 4.424279 2.893907 5.285200 2.470747 6.010274 0.000000 5.637902 3.763962 8.760302 1.400397 4.434991 5.275310 2.905286 5.784192 2.455558 7.528101 0.000000 3.730950 4.988755 3.747370 7.379100 2.561421 1.415263 3.539041 2.418308 4.674271 2.456881 6.061004 0.000000 4.772654 3.685242 7.160031 3.750728 2.579050 3.420603 1.415927 4.404165 2.392132 5.852377 2.464555 3.919865 0.000000 2.376553 4.852318 2.461003 8.123743 3.892962 2.476367 4.679916 1.411284 5.129203 1.425060 6.897155 2.797719 5.516104 0.000000 4.603334 2.457467 8.343165 2.463816 3.892563 4.756791 2.487854 5.032904 1.407871 7.084387 1.429163 5.811262 2.805238 6.229611 0.000000 4.220865 6.005120 2.470711 8.389137 3.876280 2.482348 4.790178 2.824652 5.797169 1.431422 7.132017 1.407774 5.134263 2.446424 6.880466 0.000000 5.681625 4.218356 8.187191 2.470253 3.886607 4.689881 2.480845 5.488963 2.790954 6.943888 1.431325 5.205268 1.407105 6.554588 2.444837 6.315120 0.000000 6.158657 8.431872 1.464941 10.744802 6.678795 5.190338 7.522527 4.954522 8.363127 2.483942 9.602550 4.285810 7.828243 3.798753 9.350653 2.878115 8.861195 0.000000 5.025780 7.615106 1.465335 10.519495 6.682985 5.183019 7.441984 4.278408 7.888412 2.484049 9.412017 4.940312 8.084345 2.867334 8.854338 3.807659 9.029633 2.539188 0.000000 8.004431 6.227654 10.563029 1.467300 6.689902 7.442716 5.195762 8.026316 4.937404 9.439417 2.482411 7.963447 4.286353 8.996169 3.803241 8.935992 2.879250 11.228235 11.266195 0.000000 7.246524 5.151563 10.687564 1.465282 6.689587 7.483594 5.196210 7.706946 4.280535 9.545336 2.482737 8.384736 4.946784 8.751003 2.872679 9.357273 3.807667 11.631831 11.119580 2.540186 0.000000 4.049568 3.823549 6.231298 6.264052 1.105604 2.142107 2.144297 3.446408 3.388836 4.855592 4.889240 2.619915 2.713307 4.598431 4.581481 4.016305 4.090881 6.883441 7.246298 6.947314 7.254123 0.000000 2.825889 2.483107 6.294021 6.284553 1.107080 2.176879 2.162036 2.817211 2.715536 4.916842 4.909739 3.358529 3.422424 4.173350 4.102686 4.567415 4.607008 7.255902 7.000093 7.283485 6.958630 1.770828 0.000000 4.635627 5.459007 4.627207 7.378218 2.740810 2.164200 3.635874 3.415163 4.950131 3.444467 6.079030 1.098329 3.721348 3.895957 6.020461 2.160260 5.030729 4.911570 5.915523 7.815297 8.508126 2.359680 3.631453 0.000000 5.268847 4.567873 6.960865 4.628218 2.768713 3.430953 2.162669 4.629394 3.389999 5.689682 3.450036 3.536408 1.096966 5.613426 3.902161 4.743394 2.160987 7.443709 8.039175 4.908935 5.919270 2.524074 3.750874 3.069165 0.000000 2.524126 5.166330 2.737712 8.608726 4.736041 3.439506 5.422220 2.140216 5.636014 2.206810 7.448754 3.888800 6.339525 1.092369 6.664234 3.455948 7.277762 4.195977 2.542138 9.561767 9.083565 5.537597 4.862324 4.987025 6.550382 0.000000 4.948742 2.678122 8.976986 2.723379 4.747412 5.558360 3.463472 5.619597 2.167763 7.764593 2.200215 6.705494 3.900448 6.778801 1.095753 7.712284 3.450701 10.073164 9.340100 4.184291 2.527683 5.513532 4.779739 7.003523 4.997406 7.062663 0.000000 5.313815 7.021005 2.733287 9.069125 4.724887 3.456619 5.607140 3.917233 6.710823 2.202211 7.850848 2.163616 5.752210 3.449133 7.741627 1.093006 6.904149 2.539633 4.191864 9.476068 10.123882 4.670445 5.472666 2.467391 5.189325 4.384442 8.623692 0.000000 6.661629 5.310390 8.723236 2.727892 4.739160 5.458931 3.453733 6.341852 3.883290 7.540291 2.197422 5.750345 2.160179 7.312138 3.446231 6.797600 1.092809 9.254889 9.642927 2.534573 4.186631 4.773003 5.540922 5.432640 2.465592 8.079602 4.374320 7.246104 0.000000 6.436745 8.654409 2.143850 11.141134 6.649050 5.231548 7.652968 5.179312 8.601661 2.821874 9.935207 4.205641 7.971707 4.167184 9.679409 2.870097 9.108195 1.110359 3.284431 11.617236 12.085404 6.706021 7.185667 4.690045 7.491965 4.685885 10.452556 2.336522 9.496270 0.000000 6.942346 9.324448 2.106209 11.653111 7.715591 6.207855 8.540161 5.833623 9.313604 3.391504 10.547434 5.370020 8.863527 4.567110 10.273210 3.964402 9.854516 1.102042 2.577444 12.138146 12.492380 7.960509 8.251353 6.013585 8.507248 4.750039 10.947181 3.628132 10.242947 1.787507 0.000000 6.450688 8.502456 2.144336 10.302106 6.669235 5.240948 7.351799 5.186629 8.250265 2.824671 9.224667 4.212103 7.462323 4.173588 9.131886 2.870781 8.406894 1.110317 3.286688 10.659199 11.260818 6.821588 7.387819 4.701185 7.013028 4.693011 9.905300 2.335515 8.688727 1.792266 1.787645 0.000000 4.765558 7.454039 2.143595 10.823439 6.659267 5.224492 7.540082 4.197021 7.914764 2.823920 9.666683 5.163198 8.346222 2.862034 8.966923 4.178037 9.354866 3.281486 1.110154 11.676802 11.354505 7.253592 6.803409 6.174587 8.357731 2.339383 9.395922 4.683789 10.056566 3.759139 3.348392 4.168693 0.000000 4.764036 7.258202 2.142333 9.943622 6.665428 5.220497 7.219611 4.188676 7.514486 2.817731 8.920403 5.159873 7.848947 2.853496 8.356348 4.173171 8.661220 3.288334 1.110046 10.712057 10.457020 7.348781 7.001086 6.176329 7.921284 2.330164 8.765360 4.682652 9.287245 4.170572 3.359450 3.770998 1.791169 0.000000 6.125980 8.711741 2.107317 11.474388 7.719158 6.203201 8.479344 5.364466 8.956327 3.392220 10.398279 5.824968 9.052991 3.953778 9.893114 4.577898 9.979283 2.578746 1.102078 12.162964 12.088692 8.228296 8.064487 6.732561 8.950257 3.630279 10.382361 4.747437 10.536507 3.356660 2.139307 3.353046 1.788879 1.788539 0.000000 7.927373 6.487964 10.003843 2.144312 6.665100 7.220402 5.233630 7.801079 5.155131 8.960249 2.817014 7.589782 4.202710 8.640605 4.167824 8.444559 2.867367 10.582579 10.733889 1.109484 3.283329 6.914905 7.387918 7.445573 4.686935 9.225620 4.670992 8.909304 2.330459 11.014442 11.461653 9.941675 11.234292 10.174066 11.574262 0.000000 8.876250 7.028063 11.502030 2.107304 7.725391 8.471933 6.213719 8.980148 5.819638 10.411480 3.388781 9.024140 5.370374 9.928910 4.570971 9.965157 3.964798 12.185595 12.142665 1.101599 2.577100 8.017591 8.270348 8.903825 6.010520 10.433847 4.735715 10.511392 3.622979 12.618103 13.065349 11.603534 12.562046 11.530404 13.026456 1.787165 0.000000 8.367533 6.501121 10.902384 2.143826 6.674957 7.564444 5.242722 8.314876 5.165727 9.726306 2.823716 8.017816 4.211402 9.350605 4.176762 9.081048 2.874835 11.500854 11.711324 1.109471 3.285447 6.765276 7.271359 7.728301 4.695487 10.005240 4.682508 9.566846 2.333916 11.793793 12.458966 10.924291 12.101764 11.244536 12.618839 1.793128 1.787002 0.000000 8.314194 6.252190 11.606021 2.106947 7.725433 8.505113 6.214356 8.745965 5.364233 10.498854 3.389531 9.343306 5.829086 9.748870 3.958271 10.290643 4.577087 12.507782 12.036835 2.578593 1.101394 8.242208 8.030629 9.425556 6.733509 10.074696 3.615347 11.013297 4.741013 12.989386 13.351781 12.080349 12.318462 11.341006 12.977166 3.356496 2.138489 3.349358 0.000000 6.775703 4.911991 10.204950 2.144084 6.677446 7.293913 5.246516 7.320246 4.211329 9.133167 2.825747 8.243424 5.174957 8.269282 2.873809 9.103114 4.178871 11.215415 10.512318 3.279098 1.110416 7.378693 6.923511 8.504653 6.185058 8.489916 2.332647 9.915242 4.678847 11.743529 12.017448 10.884001 10.742803 9.779757 11.464843 3.753453 3.342319 4.165953 1.786247 0.000000 7.259844 4.898893 11.070504 2.142904 6.665914 7.614525 5.235448 7.843200 4.198350 9.868166 2.819924 8.622628 5.169399 8.987956 2.860390 9.680753 4.176614 12.071342 11.490517 3.291176 1.110256 7.219792 6.774046 8.738850 6.181699 9.309459 2.320969 10.496415 4.680432 12.462430 12.957880 11.776458 11.626490 10.871512 12.501524 4.171081 3.360788 3.771871 1.785579 1.795352 0.000000 1.005693 1.713472 5.700809 6.134836 2.592462 2.605454 2.871919 2.023727 2.577031 4.478967 4.899768 3.995086 4.205042 3.252168 3.773771 4.757703 5.047732 6.960115 5.988276 7.334084 6.486588 3.672807 2.267600 4.734643 4.835472 3.510197 4.107529 5.833898 6.083140 7.196233 7.801410 7.164315 5.762292 5.702790 7.089666 7.370405 8.196910 7.655562 7.574374 6.095816 6.410253 0.000000 3.285784 0.987004 7.949286 4.887276 3.846651 4.550263 3.256467 4.312060 2.011810 6.728563 3.937325 5.922965 4.400708 5.530982 2.515160 6.877301 4.684146 9.189031 8.183460 6.291541 4.830737 4.792562 3.428812 6.422847 5.366386 5.693967 2.307050 7.908854 5.766488 9.472549 10.035240 9.269705 7.996258 7.735233 9.272149 6.645048 6.970528 6.654197 5.908863 4.501134 4.481312 2.370079 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H22N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.190804"
                                 y3="2.314449"
                                 z3="-0.212813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.434862"
                                 y3="2.492294"
                                 z3="0.42133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.991286"
                                 y3="-0.603418"
                                 z3="-0.870094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.930422"
                                 y3="-0.720795"
                                 z3="-0.872831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.019653"
                                 y3="0.552975"
                                 z3="1.942483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.308449"
                                 y3="0.254524"
                                 z3="1.172065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.278036"
                                 y3="0.217411"
                                 z3="1.205325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.822267"
                                 y3="1.123683"
                                 z3="0.162837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.993854"
                                 y3="1.179098"
                                 z3="0.456422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.786346"
                                 y3="-0.329751"
                                 z3="-0.203923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.741248"
                                 y3="-0.416959"
                                 z3="-0.198545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.069019"
                                 y3="-0.904647"
                                 z3="1.456363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.839756"
                                 y3="-1.082231"
                                 z3="1.221234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.03312"
                                 y3="0.841887"
                                 z3="-0.505106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.190209"
                                 y3="0.901282"
                                 z3="-0.231802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.27551"
                                 y3="-1.213187"
                                 z3="0.799848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.031547"
                                 y3="-1.410123"
                                 z3="0.548877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.753848"
                                 y3="-1.808993"
                                 z3="-0.536715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.487525"
                                 y3="0.321045"
                                 z3="-1.892991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.467142"
                                 y3="-2.085739"
                                 z3="-0.830072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.629028"
                                 y3="0.318581"
                                 z3="-1.633554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.042675"
                                 y3="-0.040908"
                                 z3="2.874757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.003381"
                                 y3="1.615878"
                                 z3="2.251242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.70492"
                                 y3="-1.588632"
                                 z3="2.234773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.318388"
                                 y3="-1.865811"
                                 z3="1.784716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.361269"
                                 y3="1.561586"
                                 z3="-1.258514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.684874"
                                 y3="1.699845"
                                 z3="-0.795964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.815591"
                                 y3="-2.123043"
                                 z3="1.073959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.408773"
                                 y3="-2.4341"
                                 z3="0.607225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.067354"
                                 y3="-1.820953"
                                 z3="0.528399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.664341"
                                 y3="-1.85047"
                                 z3="-1.156213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.17174"
                                 y3="-2.735298"
                                 z3="-0.726217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.678993"
                                 y3="1.333303"
                                 z3="-1.479329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.769498"
                                 y3="0.432474"
                                 z3="-2.73217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.434954"
                                 y3="-0.06124"
                                 z3="-2.306287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.755503"
                                 y3="-2.823623"
                                 z3="-1.254396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.395261"
                                 y3="-2.132828"
                                 z3="-1.421594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.707657"
                                 y3="-2.402729"
                                 z3="0.20559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.540245"
                                 y3="-0.104883"
                                 z3="-2.084584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.001999"
                                 y3="0.723918"
                                 z3="-2.455479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.935931"
                                 y3="1.168054"
                                 z3="-0.987895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.252792"
                                 y3="2.40105"
                                 z3="0.139396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.995206"
                                 y3="3.11082"
                                 z3="-0.105562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,12,13,16,17,5,14,15,6,7,10,11,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43OONNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s3;s4;s6;s7;s8s10;s9s11;s10s12;s11s13;s3;s3;s4;s4;s5;s5;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6298484 0.1247581 0.1194017</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= 14535 NPrTT= 73660 LenC2= 12094 LenP2D= 37916.</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= 254 RedAO= T EigKep= 3.38D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 236 237 237 237 238 MxSgAt= 43 MxSgA2= 43.</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">-919.374804193200</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.489708689023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114904495823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.704227721037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214519032014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.710512073476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006284352439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.732559492392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022047418916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734305549184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001746056792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734376438069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070888885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734398160301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021722232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734529107157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130946856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734528923369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734529612420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000689051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734529683729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734529708494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734529709231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734529709385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.734529709381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-919.734529709</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">9.150834845381e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.356722293951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.914940495605e+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=532916521.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215656 IEndB=      215656 NGot=   939524096 MDV=   414898136</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898136 LenY=   414833179</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=  32385 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523408 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=532713545.</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= 32385 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.20D+02 9.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.36D+02 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.54D-01 8.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.98D-04 1.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.09D-08 8.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.13D-12 9.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.20D-15 2.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 610 with 132 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 219.59 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">304.680 -7.574 194.153 4.558 -16.777 159.927</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">462.217 -22.546 401.508 14.510 -52.682 292.504</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">PT3730.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 20:10:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.80653 -18.74007 -14.02251 -14.00029 -9.96347 -9.94576 -9.93412 -9.93191 -9.93167 -9.92012 -9.91517 -9.91348 -9.90075 -9.89787 -9.89701 -9.89101 -9.89009 -9.87801 -9.87768 -9.86792 -9.86434 -0.97732 -0.92010 -0.86806 -0.84565 -0.76737 -0.73948 -0.70059 -0.67807 -0.66408 -0.65637 -0.65434 -0.63211 -0.62624 -0.59375 -0.56457 -0.55619 -0.51865 -0.51692 -0.50974 -0.49206 -0.46461 -0.45985 -0.43481 -0.42419 -0.41757 -0.41643 -0.41283 -0.39654 -0.39456 -0.39036 -0.38037 -0.37135 -0.36742 -0.36588 -0.35859 -0.35576 -0.34826 -0.34719 -0.34261 -0.33781 -0.32742 -0.32469 -0.32291 -0.30733 -0.30129 -0.29888 -0.29460 -0.28672 -0.26604 -0.25085 -0.23697 -0.21571 -0.20308 -0.16423 -0.15969 -0.13739</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.02672 -0.01109 0.00095 0.01588 0.02282 0.06668 0.07458 0.08656 0.09059 0.09261 0.09540 0.10284 0.11015 0.11690 0.12088 0.13246 0.13570 0.13819 0.13897 0.14534 0.15201 0.15254 0.15576 0.15621 0.16183 0.16440 0.17273 0.18010 0.18041 0.18766 0.19844 0.19884 0.20754 0.21296 0.22374 0.22781 0.23155 0.23244 0.23835 0.24112 0.24453 0.25759 0.26589 0.27301 0.28206 0.30300 0.30570 0.31170 0.31574 0.32450 0.32683 0.33064 0.33380 0.33735 0.34221 0.34322 0.34877 0.35466 0.35592 0.35964 0.36560 0.36913 0.37472 0.38077 0.38636 0.39222 0.39624 0.40712 0.41610 0.42502 0.42695 0.42994 0.43554 0.43963 0.44302 0.44813 0.45551 0.45929 0.46356 0.46961 0.47195 0.48732 0.50538 0.51254 0.53062 0.54482 0.55287 0.57319 0.57589 0.59211 0.59979 0.61063 0.61197 0.62238 0.64215 0.65789 0.66816 0.67792 0.68790 0.69607 0.71868 0.73122 0.74264 0.75414 0.76878 0.77777 0.78300 0.81074 0.83338 0.83844 0.85174 0.85907 0.86319 0.90696 0.92220 0.92469 0.93370 0.96459 0.98232 0.99465 1.00971 1.01910 1.02847 1.03530 1.03984 1.05315 1.05874 1.07054 1.08747 1.09535 1.09678 1.10507 1.11212 1.11512 1.12077 1.13116 1.14087 1.14689 1.15398 1.18031 1.19221 1.19730 1.22054 1.26788 1.27628 1.32528 1.34165 1.34332 1.38856 1.43451 1.46308 1.48669 1.55907 1.58004 1.73188 1.81171 22.28183 22.39075 22.52280 22.54120 22.56686 22.56969 22.58459 22.59017 22.60652 22.62709 22.66270 22.69983 22.71289 22.72773 22.76877 22.79469 22.83187 31.55356 31.57506 41.51627 41.59875</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.467496 -0.530650 -0.158103 -0.158547 -0.765083 0.412944 0.390809 0.087987 0.205069 0.432823 0.446602 -0.405061 -0.375149 -0.505618 -0.556586 -0.407567 -0.398427 -0.644714 -0.646850 -0.642496 -0.648456 0.221070 0.246943 0.208608 0.226451 0.252888 0.227620 0.228835 0.235865 0.228569 0.211085 0.228107 0.232129 0.231570 0.210087 0.234698 0.215116 0.232759 0.219665 0.230717 0.229122 0.411721 0.370946</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.055776 -0.159705 -0.158103 -0.158547 -0.297070 0.412944 0.390809 0.087987 0.205069 0.432823 0.446602 -0.196453 -0.148698 -0.252730 -0.328966 -0.178732 -0.162562 0.023048 0.026936 0.040078 0.031047</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.59345376e+00 -5.68884911e-01 -8.47379997e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.04679783e+02 -7.57406650e+00 1.94152696e+02 4.55754496e+00 -1.67765213e+01 1.59926651e+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">0.0003 0.0005 0.0007 4.5743 11.1252 19.3931 23.7539 28.0066 53.4587</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">23.7523 27.8713 53.4511 60.7695 66.7751 75.5465 96.1875 101.1072 128.4377 157.5589 167.2846 179.8850 204.2103 216.0097 226.7742 241.8514 251.9334 260.2057 308.5958 326.5942 350.3273 353.8732 356.2969 381.3278 395.6073 427.5805 448.7620 459.4427 500.9886 523.0623 539.3909 544.7958 556.5309 568.1370 617.0995 627.4537 673.1635 694.2936 701.4179 714.1066 733.8365 763.2957 775.7843 780.1612 803.3204 814.1997 844.6881 876.5555 887.2208 915.8255 924.9243 941.5550 974.8417 977.8834 1057.7703 1060.1089 1072.2206 1103.6827 1108.8004 1110.6854 1111.6594 1112.0875 1143.7406 1156.0324 1164.0745 1185.9828 1201.9062 1209.1057 1217.4831 1230.9038 1266.8881 1268.4534 1279.6387 1306.1068 1312.3530 1344.3049 1360.5641 1362.7610 1389.3257 1394.4062 1426.8463 1432.3670 1440.9056 1456.2879 1461.0890 1461.6649 1463.4212 1466.9396 1471.2631 1474.6354 1485.7814 1495.2951 1498.2785 1507.0770 1509.1175 1523.1110 1533.4646 1563.9447 1580.3056 1641.4398 1647.7826 2927.5137 2929.7253 2937.0557 2942.6465 2987.8093 2988.4554 2989.9165 2991.9335 3002.6528 3044.1588 3089.6545 3093.9315 3098.2427 3103.6667 3103.8411 3124.7654 3136.5606 3166.3799 3170.9224 3177.6000 3251.8756 3612.2966</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.4421 3.9491 2.7561 2.6281 3.1494 2.6142 2.1220 2.4974 1.9689 4.2987 1.5598 1.6972 1.3816 1.5665 3.3546 3.6529 3.8559 3.4913 3.8448 4.1272 1.9840 1.6068 3.1078 3.3769 3.6178 3.5176 2.7303 2.9886 3.8601 3.4883 3.5921 3.8540 4.8719 5.7768 3.5585 3.5668 3.1213 5.6020 2.6526 4.5920 1.0941 1.7647 2.7994 1.8146 2.5417 2.2453 1.8144 4.3847 4.5181 1.8090 1.4959 1.3782 2.4760 2.4660 1.4959 1.4968 2.6738 2.3331 1.3152 1.3145 1.2405 1.2414 1.5775 1.4956 1.3081 1.0927 1.8427 1.9206 1.9280 2.3927 3.1851 2.5982 1.7053 1.5046 1.4581 1.6245 3.1642 3.4783 5.6245 4.4029 1.6336 1.1592 1.8184 1.3283 1.0441 1.2437 1.0404 1.5356 1.0473 1.0463 1.2223 1.0969 1.2310 1.2257 1.1123 2.2179 2.8991 6.7110 6.4929 6.2997 6.5544 1.0371 1.0378 1.0397 1.0391 1.0994 1.0603 1.1004 1.1021 1.1015 1.1008 1.0949 1.0955 1.0932 1.0933 1.0894 1.0892 1.0900 1.0924 1.0933 1.0904 1.0701 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0015 0.0018 0.0046 0.0057 0.0083 0.0088 0.0116 0.0150 0.0191 0.0629 0.0257 0.0324 0.0339 0.0431 0.1016 0.1259 0.1442 0.1393 0.2157 0.2594 0.1435 0.1185 0.2325 0.2893 0.3336 0.3789 0.3240 0.3717 0.5708 0.5623 0.6158 0.6739 0.8890 1.0986 0.7984 0.8274 0.8334 1.5910 0.7689 1.3797 0.3471 0.6058 0.9927 0.6507 0.9664 0.8770 0.7627 1.9850 2.0954 0.8940 0.7540 0.7199 1.3863 1.3894 0.9861 0.9911 1.8112 1.6744 0.9527 0.9554 0.9032 0.9046 1.2158 1.1776 1.0444 0.9055 1.5684 1.6543 1.6837 2.1360 3.0119 2.4631 1.6452 1.5123 1.4796 1.7297 3.4510 3.8059 6.3965 5.0439 1.9595 1.4012 2.2243 1.6597 1.3133 1.5656 1.3127 1.9469 1.3357 1.3405 1.5898 1.4451 1.6282 1.6402 1.4925 3.0315 4.0167 9.6712 9.5537 10.0005 10.4854 5.2370 5.2483 5.2844 5.3015 5.7826 5.5794 5.7957 5.8128 5.8511 6.0102 6.1581 6.1783 6.1830 6.2047 6.1836 6.2662 6.3179 6.4529 6.4766 6.4866 6.6671 8.1948</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">1.4479 1.6055 1.5491 3.1503 0.7904 4.8843 0.6425 2.4233 0.9236 1.1351 0.2649 1.1933 0.5225 0.4787 3.6925 6.9365 0.3608 1.0761 5.5567 9.1763 44.3735 55.5991 7.1471 0.9239 7.2148 3.7478 11.4815 4.7168 4.2194 7.4806 12.5458 0.9959 6.4015 2.8378 8.3766 17.8759 11.9496 4.6379 2.8317 1.4335 166.5156 23.0116 22.2102 25.1399 62.2619 26.2836 22.7280 4.3009 1.3229 6.0203 2.2820 0.8008 31.0278 28.8414 26.7708 28.1380 97.2202 50.6799 1.9544 1.0736 0.0488 0.0202 69.8737 4.5765 11.0166 20.6331 15.4911 3.5740 105.5046 30.8273 22.8906 62.2816 34.7552 11.4911 31.1481 54.1254 102.8928 59.8586 47.5836 10.3567 0.8499 2.3249 6.1874 36.7673 0.9615 18.2872 0.2053 15.0728 17.4826 20.1831 8.5537 4.4492 5.3016 11.6233 36.8942 368.1230 185.9446 56.0626 82.7772 415.4126 104.8980 125.7494 116.2766 105.4102 89.8403 20.3547 30.2915 42.6968 85.9469 56.5443 7.6064 5.0325 3.8586 63.7028 50.8835 17.6195 14.0850 11.9376 20.3421 15.6281 9.5426 873.9257 34.6245</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a21 a41" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2O2/c1-18(2)14-7-5-12(16(20)10-14)9-13-6-8-15(19(3)4)11-17(13)21/h5-8,10-11,20-21H,9H2,1-4H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
