<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176802</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.0342"
                        y3="-0.2300"
                        z3="0.3107"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.2252"
                        y3="0.7899"
                        z3="-0.0404"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.4729"
                        y3="0.2619"
                        z3="-0.1819"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.4839"
                        y3="0.5411"
                        z3="1.1011"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4976"
                        y3="-1.1369"
                        z3="0.0727"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0852"
                        y3="0.1236"
                        z3="-0.0578"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6835"
                        y3="-0.1145"
                        z3="0.1885"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8819"
                        y3="-1.2559"
                        z3="0.1959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7164"
                        y3="1.2651"
                        z3="-0.0650"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1008"
                        y3="1.1461"
                        z3="0.0582"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3403"
                        y3="-2.3733"
                        z3="0.0843"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.8313"
                        y3="0.7683"
                        z3="-0.3244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.1602"
                        y3="0.1605"
                        z3="-0.7198"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1360"
                        y3="0.3932"
                        z3="0.9253"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.1583"
                        y3="-0.2772"
                        z3="-0.1552"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.0040"
                        y3="-0.0618"
                        z3="-1.3921"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3464"
                        y3="-2.2336"
                        z3="0.2998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.2717"
                        y3="2.2524"
                        z3="-0.1606"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6854"
                        y3="2.0610"
                        z3="0.0761"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2728"
                        y3="-3.2800"
                        z3="0.0384"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9357"
                        y3="-2.4213"
                        z3="1.0018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.0095"
                        y3="-2.3962"
                        z3="-0.7823"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.3585"
                        y3="1.1475"
                        z3="-1.2391"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9957"
                        y3="1.5960"
                        z3="0.3742"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.8027"
                        y3="0.9028"
                        z3="-1.2016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.6786"
                        y3="-0.2377"
                        z3="0.1588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.0114"
                        y3="-0.6781"
                        z3="-1.4080"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.6194"
                        y3="0.3794"
                        z3="1.9025"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6258"
                        y3="-1.2325"
                        z3="-0.2384"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.8057"
                        y3="-0.3047"
                        z3="0.7297"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9287"
                        y3="0.7076"
                        z3="1.9973"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.7347"
                        y3="-0.8667"
                        z3="-1.5114"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.5367"
                        y3="0.8931"
                        z3="-1.3337"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.3745"
                        y3="-0.0207"
                        z3="-2.2871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</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/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/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-24429.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=000176802.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000176802</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 12 4 15 6 14 14 31 6 8 11 9 8 10 17 10 18 19 20 21 22 13 23 24 25 26 27 28 16 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3611 1.4266 1.3836 1.4222 1.4001 1.2972 1.3673 1.0143 1.3948 1.3949 1.4936 1.3949 1.3948 1.3949 1.0874 1.395 1.087 1.0859 1.0955 1.0948 1.0951 1.5138 1.0973 1.0955 1.0936 1.0951 1.095 1.1054 1.5138 1.0968 1.0968 1.0936 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">7 4 6 2 2 14 6 6 8 3 3 5 1 1 8 5 5 7 6 6 10 7 7 9 5 5 5 20 20 21 1 1 1 13 13 23 12 12 12 25 25 26 3 3 4 2 2 2 16 16 29 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 15 14 14 31 31 8 11 11 5 9 9 8 10 10 7 17 17 10 18 18 9 19 19 20 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 4 28 28 16 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">117.0712 106.4509 116.1668 116.2012 117.6772 124.3098 120.0018 120.9573 119.0409 120.7766 119.2291 119.9943 120.0261 119.9751 119.9987 120.0054 120.6023 119.3923 120.0042 120.5726 119.4223 119.9956 122.3445 117.6374 111.7678 110.3582 110.7297 107.6492 106.9491 109.2638 109.0134 111.8499 109.187 107.4134 109.7652 109.5815 110.9949 110.6089 110.6311 108.7939 108.8311 106.8636 128.6513 120.9541 110.3881 109.0103 109.9437 109.936 109.4615 109.4537 109.0218 110.9577 110.6277 110.6115 108.8204 108.8187 106.8902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">12 12 7 7 7 15 15 4 4 4 14 14 6 6 2 2 31 31 8 8 11 11 6 6 11 11 6 6 6 8 8 8 3 3 5 5 1 1 10 10 1 1 8 8 6 6 18 18 1 1 1 23 23 23 24 24 24 2 2 2 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">7 7 12 12 12 4 4 15 15 15 6 6 14 14 14 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">8 10 13 23 24 14 31 16 29 30 5 9 4 28 3 28 3 28 3 9 3 9 7 17 7 17 20 21 22 20 21 22 10 18 10 18 5 17 5 17 9 19 9 19 7 19 7 19 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">150.1067 -30.0061 -150.6025 -31.9689 89.4881 119.9961 -74.6538 -179.9959 -60.0031 60.0256 89.966 -89.9997 -179.8401 -0.8621 -10.9985 169.9365 -175.2656 5.6694 -179.9698 -0.0043 -0.0219 179.9436 -0.0054 179.9002 -179.9543 -0.0487 171.241 -68.9975 52.1131 -8.8106 110.9509 -127.9385 179.9707 0.3089 0.0047 -179.6571 179.9018 -0.0049 0.0148 -179.892 -179.9015 -1.6669 -0.0144 178.2202 0.0046 -178.3118 179.6704 1.354 -179.4073 -58.5447 59.6682 59.2177 -179.9197 -61.7068 -59.856 61.0065 179.2195 -179.9988 -59.1149 59.1304 59.7112 -179.405 -61.1597 -59.7228 61.1611 179.4064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 7466 LenP2D= 24045.</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= 196 RedAO= T EigKep= 4.25D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 10 out of a maximum of 167</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="96">0.00505 0.00581 0.00637 0.00775 0.01193 0.01427 0.01503 0.01634 0.02058 0.02112 0.02148 0.02158 0.02160 0.02167 0.02173 0.02188 0.02230 0.02257 0.02654 0.02968 0.03611 0.05411 0.05529 0.05711 0.05741 0.05771 0.05781 0.05842 0.05848 0.07199 0.07345 0.11049 0.11231 0.13448 0.13590 0.14948 0.15208 0.15941 0.15990 0.15998 0.16000 0.16000 0.16004 0.16006 0.16024 0.16037 0.16070 0.16152 0.16240 0.21227 0.22107 0.22462 0.22495 0.23580 0.23637 0.24211 0.24692 0.24888 0.25015 0.26529 0.28072 0.30722 0.31108 0.32459 0.33137 0.33271 0.33971 0.34034 0.34152 0.34197 0.34214 0.34235 0.34242 0.34246 0.34272 0.34338 0.34396 0.34417 0.34905 0.35133 0.35210 0.35928 0.37778 0.40878 0.42356 0.42999 0.45343 0.45796 0.46361 0.46766 0.47000 0.48824 0.50892 0.51558 0.53640 0.67853</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.58930155D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00237432 0.00000832 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000260 0.00000082 0.00000082</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">2.66030 2.78361 2.73501 2.83157 2.68555 2.46637 2.62762 1.93280 2.71231 2.66049 2.86385 2.68419 2.67904 2.67378 2.06952 2.66863 2.07296 2.06738 2.08544 2.09128 2.08819 2.88548 2.09813 2.09812 2.08893 2.08518 2.08515 2.09852 2.88504 2.08710 2.09302 2.08839 2.08623 2.08494 2.05197 1.92138 2.11027 2.09869 1.92935 2.08941 2.07677 2.09442 2.11196 2.05807 2.14742 2.07631 2.01315 2.17782 2.09209 2.12021 2.10118 2.06178 2.12361 2.08157 2.07697 2.07701 2.11972 2.08629 1.94194 1.94153 1.92738 1.88848 1.90514 1.85685 1.86555 1.91213 1.91246 1.94044 1.94089 1.89222 1.92311 1.93032 1.93039 1.89470 1.89447 1.88988 2.15376 2.17995 1.94563 1.83755 1.88350 1.89802 1.96064 1.96110 1.91882 1.91461 1.94004 1.92954 1.89222 1.89116 1.89516 -3.14158 0.01699 3.12534 -1.05357 1.02033 1.46874 -2.26225 3.10897 -1.07704 1.00383 2.54026 -0.65844 3.10639 -0.13742 -0.37677 2.85486 -2.87572 0.35592 3.11391 0.02704 -0.03756 -3.12444 -0.00907 3.13558 -3.14068 0.00397 3.01476 -1.16141 0.89625 -0.13692 1.97010 -2.25542 -3.10873 -0.01652 -0.02482 3.06739 -3.13759 0.00101 -0.01208 3.12653 3.13858 0.01722 0.01468 -3.10668 0.00385 3.12561 -3.08848 0.03327 3.14029 -1.04799 1.04562 1.05418 -3.13409 -1.04048 -1.05613 1.03877 3.13239 3.13623 -1.05445 1.05164 1.09075 -3.09992 -0.99383 -1.08379 1.00872 3.11481</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">0.00004 0.00007 -0.00002 -0.00001 -0.00025 -0.00015 -0.00001 -0.00003 -0.00003 -0.00008 -0.00007 -0.00005 -0.00001 -0.00012 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00007 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00004 0.00003 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 -0.00021 0.00011 -0.00004 0.00009 -0.00003 -0.00005 -0.00003 0.00000 0.00003 0.00004 -0.00008 0.00004 -0.00003 -0.00004 0.00008 -0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00007 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00008 -0.00002 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00006 0.00006 -0.00010 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">-0.00015 -0.00018 0.00015 -0.00005 0.00007 0.00002 0.00007 0.00001 0.00018 0.00001 0.00008 0.00005 -0.00002 0.00013 0.00004 -0.00004 0.00005 0.00007 0.00007 0.00005 0.00002 0.00000 0.00008 0.00012 0.00004 0.00004 0.00005 -0.00001 0.00009 0.00002 0.00006 0.00005 0.00005 0.00003 -0.00032 0.00003 -0.00001 -0.00018 0.00001 -0.00011 0.00006 0.00003 -0.00009 -0.00015 0.00018 -0.00003 -0.00004 0.00003 0.00002 -0.00006 0.00001 0.00006 -0.00005 0.00007 -0.00005 0.00006 -0.00009 0.00004 -0.00007 0.00003 -0.00003 0.00003 0.00012 -0.00008 -0.00015 0.00002 0.00009 0.00008 0.00008 -0.00012 -0.00020 0.00001 0.00003 0.00004 0.00006 0.00007 -0.00036 0.00021 0.00015 0.00003 -0.00012 0.00007 -0.00006 0.00017 -0.00009 -0.00003 -0.00010 0.00010 0.00000 0.00000 0.00003 0.00101 0.00054 -0.00132 -0.00130 -0.00138 -0.00064 -0.00108 -0.00027 -0.00038 -0.00051 0.00253 0.00244 -0.00035 -0.00033 -0.00020 -0.00023 0.00024 0.00021 0.00000 0.00008 -0.00009 0.00000 -0.00012 -0.00010 -0.00004 -0.00002 -0.00026 -0.00024 -0.00035 -0.00034 -0.00032 -0.00043 0.00017 -0.00019 0.00008 -0.00028 -0.00044 -0.00046 0.00000 -0.00001 0.00064 0.00029 0.00015 -0.00019 -0.00019 0.00015 0.00016 0.00050 -0.00010 -0.00017 -0.00006 -0.00008 -0.00015 -0.00004 -0.00004 -0.00011 0.00000 0.00008 0.00000 0.00004 0.00024 0.00016 0.00020 0.00027 0.00018 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">0.00037 0.00044 -0.00004 -0.00016 -0.00058 -0.00032 0.00016 -0.00005 -0.00005 -0.00013 -0.00019 -0.00008 0.00004 -0.00024 -0.00004 -0.00002 -0.00001 -0.00009 -0.00013 -0.00009 0.00003 -0.00014 -0.00011 -0.00012 -0.00006 -0.00007 -0.00007 0.00009 0.00008 -0.00005 -0.00006 -0.00004 -0.00013 -0.00005 -0.00033 0.00021 0.00039 0.00019 -0.00005 -0.00004 -0.00019 -0.00007 0.00026 -0.00001 -0.00010 0.00011 -0.00019 -0.00005 0.00024 0.00001 0.00006 -0.00007 0.00011 -0.00026 0.00017 -0.00027 -0.00001 0.00028 0.00012 -0.00008 -0.00009 0.00012 -0.00003 -0.00004 -0.00021 -0.00010 -0.00019 0.00013 0.00014 0.00023 0.00011 0.00005 -0.00009 -0.00005 -0.00010 0.00007 0.00028 0.00006 -0.00015 0.00013 0.00016 0.00000 0.00005 -0.00015 -0.00017 0.00017 0.00005 -0.00027 0.00001 -0.00004 0.00008 -0.00079 -0.00068 0.00081 0.00078 0.00088 0.00082 0.00096 0.00022 0.00043 0.00032 0.00260 0.00264 -0.00249 0.00001 0.00024 -0.00197 0.00008 -0.00213 0.00026 0.00022 0.00025 0.00022 -0.00046 -0.00014 -0.00045 -0.00014 0.00326 0.00344 0.00328 0.00326 0.00343 0.00328 -0.00008 0.00030 -0.00004 0.00034 0.00061 0.00030 0.00051 0.00020 -0.00042 -0.00011 -0.00031 0.00000 0.00009 -0.00022 -0.00029 -0.00060 -0.00114 -0.00109 -0.00103 -0.00096 -0.00091 -0.00085 -0.00143 -0.00138 -0.00132 -0.00130 -0.00115 -0.00119 -0.00160 -0.00144 -0.00149 -0.00130 -0.00114 -0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">0.00022 0.00026 0.00012 -0.00022 -0.00051 -0.00030 0.00023 -0.00004 0.00013 -0.00012 -0.00011 -0.00003 0.00001 -0.00011 0.00000 -0.00005 0.00004 -0.00003 -0.00006 -0.00003 0.00004 -0.00014 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00008 0.00017 -0.00004 -0.00001 0.00001 -0.00008 -0.00002 -0.00065 0.00024 0.00038 0.00002 -0.00003 -0.00015 -0.00013 -0.00004 0.00016 -0.00016 0.00007 0.00008 -0.00022 -0.00002 0.00025 -0.00006 0.00007 -0.00001 0.00006 -0.00019 0.00013 -0.00021 -0.00010 0.00032 0.00005 -0.00006 -0.00013 0.00015 0.00009 -0.00012 -0.00036 -0.00008 -0.00011 0.00020 0.00022 0.00011 -0.00009 0.00007 -0.00006 -0.00001 -0.00004 0.00014 -0.00008 0.00027 0.00000 0.00015 0.00004 0.00007 0.00000 0.00002 -0.00025 0.00013 -0.00005 -0.00017 0.00001 -0.00004 0.00011 0.00022 -0.00014 -0.00051 -0.00052 -0.00049 0.00018 -0.00012 -0.00005 0.00005 -0.00019 0.00513 0.00508 -0.00285 -0.00033 0.00004 -0.00220 0.00032 -0.00191 0.00025 0.00030 0.00017 0.00022 -0.00057 -0.00024 -0.00049 -0.00016 0.00301 0.00320 0.00294 0.00292 0.00311 0.00285 0.00009 0.00012 0.00003 0.00006 0.00017 -0.00016 0.00051 0.00018 0.00021 0.00018 -0.00016 -0.00019 -0.00010 -0.00007 -0.00012 -0.00010 -0.00124 -0.00126 -0.00109 -0.00104 -0.00106 -0.00089 -0.00147 -0.00149 -0.00132 -0.00122 -0.00114 -0.00115 -0.00136 -0.00129 -0.00129 -0.00104 -0.00096 -0.00096</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">2.66052 2.78387 2.73513 2.83135 2.68504 2.46608 2.62785 1.93277 2.71244 2.66038 2.86374 2.68416 2.67906 2.67366 2.06952 2.66858 2.07300 2.06736 2.08538 2.09124 2.08823 2.88534 2.09809 2.09811 2.08891 2.08515 2.08512 2.09859 2.88521 2.08707 2.09301 2.08840 2.08615 2.08492 2.05132 1.92162 2.11066 2.09871 1.92932 2.08927 2.07664 2.09438 2.11212 2.05792 2.14750 2.07639 2.01293 2.17780 2.09234 2.12015 2.10126 2.06177 2.12367 2.08138 2.07709 2.07679 2.11961 2.08660 1.94199 1.94148 1.92725 1.88863 1.90524 1.85674 1.86519 1.91205 1.91236 1.94065 1.94111 1.89233 1.92303 1.93038 1.93033 1.89469 1.89442 1.89002 2.15368 2.18022 1.94563 1.83770 1.88354 1.89809 1.96064 1.96112 1.91857 1.91475 1.93999 1.92938 1.89224 1.89112 1.89528 -3.14135 0.01685 3.12483 -1.05409 1.01984 1.46892 -2.26238 3.10892 -1.07699 1.00364 2.54539 -0.65336 3.10354 -0.13774 -0.37674 2.85266 -2.87540 0.35401 3.11416 0.02733 -0.03739 -3.12422 -0.00964 3.13534 -3.14117 0.00381 3.01776 -1.15821 0.89919 -0.13400 1.97321 -2.25257 -3.10864 -0.01640 -0.02479 3.06745 -3.13742 0.00086 -0.01157 3.12671 3.13879 0.01740 0.01452 -3.10688 0.00375 3.12553 -3.08861 0.03318 3.13904 -1.04926 1.04453 1.05314 -3.13516 -1.04137 -1.05760 1.03728 3.13107 3.13501 -1.05559 1.05049 1.08939 -3.10121 -0.99512 -1.08482 1.00776 3.11385</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">0.000246 0.000044 0.009139 0.002374</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.274180e-06</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">7 12 4 15 6 14 14 31 6 8 11 9 8 10 17 10 18 19 20 21 22 13 23 24 25 26 27 28 16 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4078 1.473 1.4473 1.4984 1.4211 1.3051 1.3905 1.0228 1.4353 1.4079 1.5155 1.4204 1.4177 1.4149 1.0951 1.4122 1.097 1.094 1.1036 1.1067 1.105 1.5269 1.1103 1.1103 1.1054 1.1034 1.1034 1.1105 1.5267 1.1044 1.1076 1.1051 1.104 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">7 4 6 2 2 14 6 6 8 3 3 5 1 1 8 5 5 7 6 6 10 7 7 9 5 5 5 20 20 21 1 1 1 13 13 23 12 12 12 25 25 26 3 3 4 2 2 2 16 16 29 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 15 14 14 31 31 8 11 11 5 9 9 8 10 10 7 17 17 10 18 18 9 19 19 20 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 4 28 28 16 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">117.5692 110.0872 120.9097 120.2461 110.5437 119.7146 118.99 120.0013 121.0062 117.9189 123.0383 118.9636 115.3451 124.78 119.8678 121.4792 120.389 118.1316 121.674 119.2651 119.0015 119.0037 121.4508 119.5354 111.2647 111.2417 110.4305 108.2017 109.1566 106.3899 106.8882 109.5569 109.5761 111.1791 111.2049 108.4161 110.1863 110.599 110.6034 108.5582 108.5449 108.2821 123.4013 124.9019 111.4766 105.2837 107.9163 108.7485 112.3364 112.3628 109.9405 109.6991 111.1561 110.5547 108.4164 108.3556 108.5849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 12 7 7 7 15 15 4 4 4 14 14 6 6 2 2 31 31 8 8 11 11 6 6 11 11 6 6 6 8 8 8 3 3 5 5 1 1 10 10 1 1 8 8 6 6 18 18 1 1 1 23 23 23 24 24 24 2 2 2 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 7 12 12 12 4 4 15 15 15 6 6 14 14 14 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 10 13 23 24 14 31 16 29 30 5 9 4 28 3 28 3 28 3 9 3 9 7 17 7 17 20 21 22 20 21 22 10 18 10 18 5 17 5 17 9 19 9 19 7 19 7 19 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-179.9992 0.9736 179.0686 -60.3652 58.4608 84.1523 -129.6176 178.1308 -61.7101 57.5153 145.5462 -37.726 177.9829 -7.8733 -21.5876 163.5716 -164.7666 20.3926 178.4139 1.549 -2.1522 -179.0171 -0.5198 179.6554 -179.9477 0.2275 172.7328 -66.5439 51.3515 -7.845 112.8783 -129.2263 -178.1172 -0.9468 -1.422 175.7485 -179.7705 0.0582 -0.692 179.1367 179.8273 0.9864 0.8412 -177.9997 0.2207 179.0842 -176.957 1.9065 179.9252 -60.0455 59.9096 60.4003 -179.5703 -59.6152 -60.512 59.5173 179.4724 179.6926 -60.4154 60.2545 62.4956 -177.6124 -56.9425 -62.0964 57.7956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</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="4.0342"
                                 y3="-0.2300"
                                 z3="0.3107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.2252"
                                 y3="0.7899"
                                 z3="-0.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.4729"
                                 y3="0.2619"
                                 z3="-0.1819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.4839"
                                 y3="0.5411"
                                 z3="1.1011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4976"
                                 y3="-1.1369"
                                 z3="0.0727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.0852"
                                 y3="0.1236"
                                 z3="-0.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6835"
                                 y3="-0.1145"
                                 z3="0.1885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8819"
                                 y3="-1.2559"
                                 z3="0.1959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7164"
                                 y3="1.2651"
                                 z3="-0.0650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1008"
                                 y3="1.1461"
                                 z3="0.0582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3403"
                                 y3="-2.3733"
                                 z3="0.0843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.8313"
                                 y3="0.7683"
                                 z3="-0.3244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.1602"
                                 y3="0.1605"
                                 z3="-0.7198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1360"
                                 y3="0.3932"
                                 z3="0.9253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.1583"
                                 y3="-0.2772"
                                 z3="-0.1552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.0040"
                                 y3="-0.0618"
                                 z3="-1.3921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.3464"
                                 y3="-2.2336"
                                 z3="0.2998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.2717"
                                 y3="2.2524"
                                 z3="-0.1606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.6854"
                                 y3="2.0610"
                                 z3="0.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.2728"
                                 y3="-3.2800"
                                 z3="0.0384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9357"
                                 y3="-2.4213"
                                 z3="1.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.0095"
                                 y3="-2.3962"
                                 z3="-0.7823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.3585"
                                 y3="1.1475"
                                 z3="-1.2391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.9957"
                                 y3="1.5960"
                                 z3="0.3742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.8027"
                                 y3="0.9028"
                                 z3="-1.2016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.6786"
                                 y3="-0.2377"
                                 z3="0.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.0114"
                                 y3="-0.6781"
                                 z3="-1.4080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.6194"
                                 y3="0.3794"
                                 z3="1.9025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.6258"
                                 y3="-1.2325"
                                 z3="-0.2384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.8057"
                                 y3="-0.3047"
                                 z3="0.7297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.9287"
                                 y3="0.7076"
                                 z3="1.9973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.7347"
                                 y3="-0.8667"
                                 z3="-1.5114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.5367"
                                 y3="0.8931"
                                 z3="-1.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.3745"
                                 y3="-0.0207"
                                 z3="-2.2871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a19"
                                 x3="2.679341"
                                 y3="1.977357"
                                 z3="0.158697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.095414"
                                 y3="-3.211209"
                                 z3="-0.786523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.130034"
                                 y3="-2.594642"
                                 z3="0.538206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.455203"
                                 y3="-2.08183"
                                 z3="-1.12528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.653474"
                                 y3="1.433643"
                                 z3="-0.99424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.774846"
                                 y3="1.085448"
                                 z3="0.768806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.036202"
                                 y3="0.856193"
                                 z3="-0.353818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482001"
                                 y3="-0.72418"
                                 z3="0.287431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.360489"
                                 y3="-0.379721"
                                 z3="-1.463437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.650557"
                                 y3="1.644467"
                                 z3="1.824945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.858226"
                                 y3="-1.063978"
                                 z3="-0.050199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.26476"
                                 y3="-0.735416"
                                 z3="1.042781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.935009"
                                 y3="2.093837"
                                 z3="1.670006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.050039"
                                 y3="-1.763946"
                                 z3="-1.158339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.665541"
                                 y3="-0.089989"
                                 z3="-0.985172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.266588"
                                 y3="-0.425893"
                                 z3="-2.054072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.510924 0.000000 5.666570 2.875958 0.000000 7.857786 1.447306 2.373797 0.000000 3.702450 5.194822 2.447406 4.772025 0.000000 4.248094 4.279644 1.421134 3.675147 1.435295 0.000000 1.407771 7.108471 4.264378 6.455438 2.465045 2.844201 0.000000 2.387536 6.547004 3.732328 6.050097 1.407872 2.449669 1.417689 0.000000 3.760835 5.099134 2.497652 4.316362 2.460111 1.420412 2.435940 2.805693 0.000000 2.501236 6.486593 3.788155 5.715990 2.857645 2.473525 1.414902 2.451461 1.412177 0.000000 4.928943 5.058701 2.859442 4.913643 1.515485 2.555782 3.855923 2.544990 3.850732 4.373120 0.000000 1.473022 9.342513 6.566610 8.594258 4.926696 5.164380 2.463958 3.736713 4.311161 2.900247 6.270440 0.000000 2.410005 10.777893 7.966593 10.056619 6.111156 6.548787 3.732773 4.787646 5.802093 4.399332 7.316208 1.526932 0.000000 6.485216 2.460796 1.305149 1.390476 3.583570 2.372466 5.088137 4.770905 2.962493 4.346671 4.032189 7.212526 8.671243 0.000000 8.731633 1.498403 3.226042 2.414446 5.132091 4.588397 7.364327 6.538869 5.705436 7.010433 4.566723 9.745516 11.095929 3.188545 0.000000 9.704308 2.404587 4.392725 3.710515 6.114464 5.688214 8.370795 7.489195 6.806052 8.073944 5.407207 10.749657 12.067923 4.514565 1.526698 0.000000 2.555120 7.348779 4.621337 6.937995 2.177465 3.450051 2.161768 1.095142 3.900501 3.430802 2.765331 4.025045 4.765058 5.715260 7.166502 8.035029 0.000000 4.659521 4.863085 2.741562 3.996149 3.452703 2.178142 3.426383 3.901554 1.096964 2.167877 4.729845 4.965783 6.490422 2.769846 5.730149 6.829513 4.996147 0.000000 2.797708 7.207091 4.665973 6.373724 3.951279 3.455983 2.194110 3.452707 2.171244 1.094013 5.466674 2.601528 4.117728 5.042163 7.874304 8.937390 4.343819 2.483543 0.000000 4.881448 6.094725 3.944375 6.010398 2.174319 3.474706 4.065968 2.651355 4.631257 4.883073 1.103566 6.315798 7.168415 5.129521 5.496987 6.198081 2.412452 5.598551 5.959357 0.000000 5.562098 4.896069 2.944042 4.630269 2.176380 2.920066 4.472306 3.235162 4.245349 4.886453 1.106656 6.869835 7.928262 3.874193 4.251832 5.258940 3.463259 5.036633 5.963099 1.790392 0.000000 5.661843 4.433831 2.701424 4.587455 2.164929 2.805027 4.528688 3.317694 4.154330 4.867785 1.105025 6.950379 8.048082 3.914427 3.887433 4.514762 3.609141 4.887801 5.934649 1.799800 1.770846 0.000000 2.120716 9.180163 6.529615 8.508490 5.124763 5.183079 2.755334 4.073543 4.200051 2.848097 6.520013 1.110280 2.188431 7.162408 9.703026 10.624151 4.495376 4.712944 2.349912 6.646031 7.212797 7.049231 0.000000 2.120956 9.259255 6.518397 8.364577 5.112948 5.161759 2.742043 4.065083 4.183055 2.834500 6.510792 1.110275 2.188752 6.986396 9.726117 10.841590 4.493902 4.716941 2.357727 6.678304 6.961598 7.241044 1.801194 0.000000 3.383218 11.499128 8.737243 10.729673 7.040887 7.336451 4.600919 5.768547 6.439959 5.029856 8.311853 2.172178 1.105415 9.349686 11.917068 12.905879 5.830192 6.995585 4.527905 8.221371 8.910185 9.018375 2.533966 2.535069 0.000000 2.662638 11.069732 8.209938 10.295953 6.233982 6.795964 3.997950 4.882329 6.174667 4.817639 7.335941 2.175921 1.103431 8.908083 11.283099 12.314262 4.717732 6.933758 4.666379 7.113444 7.842487 8.175462 3.105220 2.533940 1.793297 0.000000 2.661574 11.003336 8.217959 10.411699 6.242523 6.811238 4.006196 4.888179 6.185588 4.825163 7.342807 2.175964 1.103413 9.045143 11.262371 12.123597 4.717752 6.930722 4.662402 7.081964 8.063522 8.006033 2.534233 3.105462 1.793133 1.788563 0.000000 6.360817 3.389796 2.143632 2.072985 3.973688 2.692214 5.022343 4.953403 2.825682 4.116156 4.670562 6.920547 8.395621 1.110488 4.189851 5.559398 5.950238 2.440885 4.651367 5.728510 4.460570 4.756814 6.908911 6.535575 8.990449 8.608887 8.893124 0.000000 7.811393 2.117358 2.579854 2.655437 4.148488 3.805869 6.476451 5.551321 5.060296 6.274815 3.474522 8.903019 10.201712 2.926660 1.104448 2.198235 6.118104 5.276875 7.213400 4.394488 3.183108 2.822470 8.920670 8.934245 11.066517 10.351316 10.338645 3.965557 0.000000 9.303577 2.130439 3.838283 2.635470 5.711928 5.180398 7.941794 7.109938 6.279813 7.585936 5.102365 10.316050 11.662035 3.563473 1.107576 2.200961 7.717164 6.283019 8.440942 6.016482 4.561499 4.585417 10.354981 10.207071 12.481882 11.771028 11.897650 4.397510 1.811325 0.000000 8.519078 2.044443 3.269124 1.022796 5.651335 4.457882 7.133458 6.865603 4.869612 6.256462 5.894077 9.133412 10.622922 2.095095 3.162736 4.336603 7.797511 4.354347 6.785813 6.994322 5.579488 5.603504 9.016435 8.814226 11.224754 10.879652 11.042384 2.333379 3.596776 3.188467 0.000000 10.085165 3.382717 5.016245 4.555845 6.430504 6.227514 8.799196 7.782095 7.458631 8.659630 5.487309 11.226669 12.477383 5.268633 2.165539 1.105128 8.197068 7.606329 9.588223 6.139249 5.270177 4.605938 11.172139 11.358304 13.370195 12.657939 12.491212 6.314484 2.553816 2.553324 5.230237 0.000000 10.610831 2.657579 5.145436 3.999316 7.067837 6.502914 9.252067 8.450135 7.516329 8.838963 6.450168 11.589599 12.950100 5.037298 2.183158 1.103984 9.051087 7.402673 9.638941 7.276541 6.263848 5.579846 11.421104 11.633595 13.748877 13.224204 13.038027 6.004595 3.115100 2.547814 4.390315 1.791916 0.000000 9.336906 2.646964 4.292328 4.008019 5.881543 5.475926 8.035861 7.193807 6.537481 7.749385 5.260607 10.359141 11.659756 4.607486 2.175058 1.103301 7.738388 6.575835 8.591260 6.008803 5.341765 4.258103 10.148337 10.539601 12.485722 11.983362 11.642160 5.692876 2.531036 3.112283 4.689445 1.790677 1.792330 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5244580 0.1772720 0.1630467</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= 186 186 187 187 187 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 7499 LenP2D= 24047.</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= 196 RedAO= T EigKep= 4.86D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 185 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">-726.643413540834</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.668321777885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024908237051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.848270619681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179948841796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.322371292004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.525899327676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.928710144027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.606338852023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.972781870419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044071726392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974160992077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001379121658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974223406801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062414724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974245409045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022002244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974282750995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037341950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974281764410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000986585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974283143884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001379474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974283148222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974283173348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974283174081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974283174159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.974283174177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-726.974283174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.246216652323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.803769860224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298308100535e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   402653184 MDV=   216146496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146496 LenY=   216107639</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.08755045e+00 2.36586910e-02 8.31424600e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021623184 -0.029743411 0.006606404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009778380 0.027267947 -0.015732960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027861554 0.000917953 -0.005956203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025015624 -0.001285357 0.004015856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006734982 -0.019745338 0.000524896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003107255 0.010658082 -0.003385889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012014561 0.009490053 -0.000447657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006780196 -0.005158125 0.001635686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005764447 0.008918518 0.000303239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007420221 0.016050257 -0.001166614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002214495 -0.006687483 -0.002067585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018144445 0.011623021 -0.007988079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004156576 -0.008026882 0.004508262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012948765 -0.002086168 0.021060068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024711769 -0.026242155 -0.015363839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000990831 0.007701484 -0.004853416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644625 -0.004227589 0.000224348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004688562 0.003490809 -0.001230118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005763694 0.002921014 0.000115411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004186848 -0.003658062 0.001298577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007821270 -0.002629569 0.003827849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007865572 0.000794439 -0.002442209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008280498 0.004010657 -0.003174454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284589 0.009689379 0.003541023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003970390 0.005398766 -0.002823679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004146134 -0.001195254 0.004950664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001222865 -0.003622917 -0.004990510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000907689 0.000195164 0.004933494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004301095 -0.006580816 0.002445999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005202341 -0.001692468 0.009193051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943035 0.005059840 0.006654608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003958468 -0.004894052 -0.000001588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004780070 0.004797753 0.000617067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003506802 -0.001509490 -0.004831703</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029743411</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009491715</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">-727.004942813845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005115784574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172970729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005109696275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006088298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005117368678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007672403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005131521861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014153182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005130752653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000769208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005131771434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001018782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005131760794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005131782685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005131782986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005131783028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005131782998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-727.005131783</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.234433492903e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.776990762037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.285768647077e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   402653184 MDV=   216146496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146496 LenY=   216107639</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.800606 -18.777656 -14.063485 -13.980073 -9.969556 -9.949067 -9.948630 -9.939101 -9.921864 -9.902719 -9.895946 -9.895031 -9.888512 -9.887805 -9.887252 -9.876024 -0.981651 -0.953082 -0.852882 -0.789898 -0.754559 -0.698130 -0.686100 -0.677084 -0.645849 -0.610852 -0.576771 -0.563813 -0.547798 -0.524984 -0.506125 -0.492952 -0.464910 -0.449158 -0.433211 -0.422046 -0.417370 -0.409878 -0.381570 -0.379822 -0.363947 -0.359570 -0.350808 -0.349451 -0.342384 -0.336296 -0.335465 -0.329051 -0.317137 -0.310760 -0.308882 -0.304609 -0.295546 -0.269342 -0.267980 -0.230782 -0.213243 -0.206286 -0.199466 -0.160008 -0.041546 -0.023381 0.007374 0.022386 0.057324 0.065242 0.084909 0.090929 0.094273 0.100117 0.115905 0.119135 0.123918 0.130322 0.136492 0.149015 0.158065 0.165775 0.167659 0.169356 0.174273 0.174597 0.182353 0.188735 0.189560 0.193202 0.195865 0.199061 0.203024 0.206672 0.233820 0.239385 0.247308 0.265082 0.268343 0.274033 0.276766 0.277089 0.279656 0.286145 0.295726 0.300285 0.305330 0.319752 0.322727 0.331420 0.340464 0.353839 0.365615 0.372715 0.375527 0.383380 0.395755 0.396389 0.402016 0.407924 0.417558 0.421159 0.433024 0.436266 0.459154 0.473453 0.480482 0.490678 0.505865 0.515684 0.524666 0.532038 0.555563 0.560310 0.576702 0.614467 0.638163 0.646629 0.666876 0.672273 0.705319 0.730715 0.748013 0.769300 0.819540 0.820878 0.827405 0.828702 0.849575 0.856678 0.873426 0.884225 0.905660 0.929847 0.943902 0.960318 0.977019 0.995914 1.020555 1.026454 1.063558 1.069847 1.071451 1.074760 1.080613 1.083589 1.086984 1.095362 1.108348 1.126483 1.165659 1.178751 1.184892 1.223104 1.252244 1.270750 1.285615 1.313529 1.335449 1.353123 1.451023 1.481029 1.659963 1.814590 22.306383 22.457505 22.506332 22.511937 22.555116 22.594532 22.623738 22.631605 22.654575 22.681494 22.732770 22.803786 31.419967 31.562845 41.481260 41.578122</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.118710 29.116170 22.047760 22.045953 15.956519 15.959629 15.956793 15.959244 15.955487 15.955477 15.954693 15.954570 15.956399 15.956676 15.953645 15.956052 2.401518 2.523238 2.013141 1.982224 1.673613 1.558806 1.537675 1.582528 1.743964 1.507777 1.679375 1.521852 1.535781 1.491475 1.568491 1.503151 1.308083 1.675472 1.540189 1.024220 1.334696 1.065901 1.452846 1.344447 1.257462 1.032320 1.339408 1.380749 1.222787 1.206821 1.186684 1.335682 1.160771 1.395004 1.524977 1.246535 1.610026 1.831497 1.754623 2.012462 1.723270 1.367468 2.012550 1.746340 1.776290 1.444300 2.281820 2.344096 1.289819 2.024394 1.701576 1.187979 1.258887 1.144234 1.203091 1.765375 1.295078 1.178077 1.391813 1.269488 1.182715 1.128951 1.160610 1.127656 1.120198 1.219815 1.211033 1.137717 1.253746 1.136877 1.209991 1.372897 1.558197 1.815599 1.725262 1.299273 1.244723 1.227009 1.723934 1.436755 1.120949 1.558846 1.379718 1.225865 1.198798 1.225441 1.358939 1.581649 1.883871 1.401505 2.081641 2.041002 2.349708 1.544567 1.440636 2.001263 2.084795 1.945686 1.926821 1.976284 1.848221 1.885661 2.168879 2.234895 2.435980 2.129258 1.866171 2.123883 1.899221 2.499692 2.216945 2.119247 2.182625 2.077075 2.220466 2.684620 2.934387 2.451289 2.213560 2.178745 2.229232 2.435523 2.103115 2.375222 2.616487 2.733515 2.748923 2.634911 2.554475 2.677271 3.011676 3.089787 3.117328 2.820678 2.936231 2.932246 2.850402 2.804965 2.650805 2.965154 2.635551 2.850589 2.645678 2.509398 2.594237 2.633950 2.614376 2.736901 2.705112 2.714219 2.718106 2.941948 2.723267 2.785406 2.700736 2.686805 2.695418 2.751697 3.255099 3.011743 3.506300 3.571225 5.095529 5.391797 57.410418 57.398786 57.404725 57.405449 57.411168 57.407003 57.381534 57.383028 57.395660 57.395934 57.395959 57.383429 80.071620 80.069248 105.846284 105.841550</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.234433492903D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2057.699S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-15T09:30:57.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.253253 -0.172999 -0.085104 -0.237246 0.400733 0.148002 0.358054 -0.596549 -0.387931 -0.392582 -0.832539 -0.254455 -0.692924 -0.223882 -0.234098 -0.688728 0.258110 0.248649 0.246801 0.223748 0.227529 0.245297 0.209448 0.204938 0.206514 0.228852 0.228744 0.211996 0.221416 0.185869 0.312329 0.213560 0.226860 0.244835</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.94907 -9.94863 -9.93910 -9.92186 -9.90272 -9.89595 -9.89503 -9.88851 -9.88781 -9.88725 -9.87602 -0.98165 -0.95308 -0.85288 -0.78990 -0.75456 -0.69813 -0.68610 -0.67708 -0.64585 -0.61085 -0.57677 -0.56381 -0.54780 -0.52498 -0.50612 -0.49295 -0.46491 -0.44916 -0.43321 -0.42205 -0.41737 -0.40988 -0.38157 -0.37982 -0.36395 -0.35957 -0.35081 -0.34945 -0.34238 -0.33630 -0.33546 -0.32905 -0.31714 -0.31076 -0.30888 -0.30461 -0.29555 -0.26934 -0.26798 -0.23078 -0.21324 -0.20629 -0.19947 -0.16001</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.04155 -0.02338 0.00737 0.02239 0.05732 0.06524 0.08491 0.09093 0.09427 0.10012 0.11590 0.11914 0.12392 0.13032 0.13649 0.14901 0.15807 0.16577 0.16766 0.16936 0.17427 0.17460 0.18235 0.18873 0.18956 0.19320 0.19587 0.19906 0.20302 0.20667 0.23382 0.23938 0.24731 0.26508 0.26834 0.27403 0.27677 0.27709 0.27966 0.28615 0.29573 0.30028 0.30533 0.31975 0.32273 0.33142 0.34046 0.35384 0.36562 0.37271 0.37553 0.38338 0.39575 0.39639 0.40202 0.40792 0.41756 0.42116 0.43302 0.43627 0.45915 0.47345 0.48048 0.49068 0.50587 0.51568 0.52467 0.53204 0.55556 0.56031 0.57670 0.61447 0.63816 0.64663 0.66688 0.67227 0.70532 0.73072 0.74801 0.76930 0.81954 0.82088 0.82740 0.82870 0.84958 0.85668 0.87343 0.88423 0.90566 0.92985 0.94390 0.96032 0.97702 0.99591 1.02055 1.02645 1.06356 1.06985 1.07145 1.07476 1.08061 1.08359 1.08698 1.09536 1.10835 1.12648 1.16566 1.17875 1.18489 1.22310 1.25224 1.27075 1.28562 1.31353 1.33545 1.35312 1.45102 1.48103 1.65996 1.81459 22.30638 22.45751 22.50633 22.51194 22.55512 22.59453 22.62374 22.63160 22.65457 22.68149 22.73277 22.80379 31.41997 31.56285 41.48126 41.57812</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-18.80061 -18.77766 -14.06349 -13.98007 -9.96956 -9.94907 -9.94863 -9.93910 -9.92186 -9.90272 -9.89595 -9.89503 -9.88851 -9.88781 -9.88725 -9.87602 -0.98165 -0.95308 -0.85288 -0.78990 -0.75456 -0.69813 -0.68610 -0.67708 -0.64585 -0.61085 -0.57677 -0.56381 -0.54780 -0.52498 -0.50612 -0.49295 -0.46491 -0.44916 -0.43321 -0.42205 -0.41737 -0.40988 -0.38157 -0.37982 -0.36395 -0.35957 -0.35081 -0.34945 -0.34238 -0.33630 -0.33546 -0.32905 -0.31714 -0.31076 -0.30888 -0.30461 -0.29555 -0.26934 -0.26798 -0.23078 -0.21324 -0.20629 -0.19947 -0.16001 -0.04155 -0.02338 0.00737 0.02239 0.05732 0.06524 0.08491 0.09093 0.09427 0.10012 0.11590 0.11914 0.12392 0.13032 0.13649 0.14901 0.15807 0.16577 0.16766 0.16936 0.17427 0.17460 0.18235 0.18873 0.18956 0.19320 0.19587 0.19906 0.20302 0.20667 0.23382 0.23938 0.24731 0.26508 0.26834 0.27403 0.27677 0.27709 0.27966 0.28615 0.29573 0.30028 0.30533 0.31975 0.32273 0.33142 0.34046 0.35384 0.36562 0.37271 0.37553 0.38338 0.39575 0.39639 0.40202 0.40792 0.41756 0.42116 0.43302 0.43627 0.45915 0.47345 0.48048 0.49068 0.50587 0.51568 0.52467 0.53204 0.55556 0.56031 0.57670 0.61447 0.63816 0.64663 0.66688 0.67227 0.70532 0.73072 0.74801 0.76930 0.81954 0.82088 0.82740 0.82870 0.84958 0.85668 0.87343 0.88423 0.90566 0.92985 0.94390 0.96032 0.97702 0.99591 1.02055 1.02645 1.06356 1.06985 1.07145 1.07476 1.08061 1.08359 1.08698 1.09536 1.10835 1.12648 1.16566 1.17875 1.18489 1.22310 1.25224 1.27075 1.28562 1.31353 1.33545 1.35312 1.45102 1.48103 1.65996 1.81459 22.30638 22.45751 22.50633 22.51194 22.55512 22.59453 22.62374 22.63160 22.65457 22.68149 22.73277 22.80379 31.41997 31.56285 41.48126 41.57812</array>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.270000 -0.227664 -0.088438 -0.255791 0.388462 0.091382 0.348079 -0.563860 -0.347383 -0.378684 -0.812760 -0.239681 -0.687240 -0.182700 -0.224454 -0.680021 0.253451 0.227424 0.240878 0.216505 0.226992 0.243292 0.204495 0.203549 0.204295 0.230802 0.231572 0.217364 0.249016 0.197777 0.309231 0.210298 0.224464 0.239349</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.31412048e-01 6.64190360e-01 8.56252115e-01</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.451E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.477E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.988523,-0.3648982,-6.6236248,5.6778582,-4.1920278,4.7022078</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.231412 0.6641904 0.8562521</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="3.92242584"
                        y3="-0.46611136"
                        z3="-0.39931257">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000060044 -0.000210877 -0.000015075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034261 -0.000033191 0.000092823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000234298 0.000040472 0.000177164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007905 0.000078455 -0.000088188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004510 -0.000030246 -0.000061691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000164355 0.000023019 -0.000006839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000191293 0.000196382 -0.000007275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034778 -0.000024837 0.000005104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030823 -0.000020329 0.000019444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000133746 -0.000053360 -0.000012434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000039072 0.000025261 0.000042475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000060837 0.000241468 0.000020316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000072866 -0.000010414 0.000004913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000040069 -0.000150517 -0.000093991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011482 0.000021094 -0.000021366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000053231 -0.000038721 0.000011213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007106 0.000009097 0.000016283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000025059 -0.000013492 0.000009432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014542 -0.000017945 0.000003633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024240 0.000010106 0.000019479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002699 0.000033586 -0.000024929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000024722 -0.000012128 -0.000030079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007411 -0.000046362 0.000011290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015583 -0.000054365 -0.000022780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022499 -0.000021736 -0.000013544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008438 0.000011737 -0.000009085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000152 -0.000002496 0.000012802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000044198 0.000027453 0.000002584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000043742 0.000024008 0.000010442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003244 0.000027263 -0.000021261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000020451 -0.000024302 -0.000015316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002140 0.000016064 -0.000024731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000029656 -0.000025296 -0.000001630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002990 0.000005154 0.000010817</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.45543004"
                        y3="0.9650972"
                        z3="0.04678202"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.66584456"
                        y3="0.27723106"
                        z3="0.17400858"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.57850519"
                        y3="1.28702451"
                        z3="1.15225076"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28489082"
                        y3="-1.1394349"
                        z3="-0.24728207"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.25386439"
                        y3="0.15176435"
                        z3="0.07305827"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.55501754"
                        y3="-0.17892539"
                        z3="-0.22744704"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.67863328"
                        y3="-1.28192401"
                        z3="-0.38614809"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63303094"
                        y3="1.25310284"
                        z3="0.20737169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02969058"
                        y3="1.10234235"
                        z3="0.06295258"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64203816"
                        y3="-2.3261648"
                        z3="-0.41807185"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.87703243"
                        y3="0.64510116"
                        z3="-0.24527745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.27286272"
                        y3="0.06330249"
                        z3="-0.45667405"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.20638948"
                        y3="1.09342942"
                        z3="1.03716907"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.79662083"
                        y3="-0.4937814"
                        z3="0.06852015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.75349368"
                        y3="-0.70078974"
                        z3="-1.10295299"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.11471699"
                        y3="-2.25777039"
                        z3="-0.62466477"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.22150188"
                        y3="2.25476635"
                        z3="0.38242918"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6793414"
                        y3="1.97735733"
                        z3="0.15869689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.09541381"
                        y3="-3.21120937"
                        z3="-0.78652336"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.13003441"
                        y3="-2.59464184"
                        z3="0.53820583"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.45520291"
                        y3="-2.08183044"
                        z3="-1.12527973"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.65347369"
                        y3="1.43364274"
                        z3="-0.9942402"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.77484614"
                        y3="1.08544777"
                        z3="0.76880559"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.03620237"
                        y3="0.85619252"
                        z3="-0.35381822"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.48200138"
                        y3="-0.72417951"
                        z3="0.28743084"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.3604891"
                        y3="-0.3797214"
                        z3="-1.46343734"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.65055688"
                        y3="1.64446747"
                        z3="1.82494452"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.85822557"
                        y3="-1.06397826"
                        z3="-0.05019936"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.26476041"
                        y3="-0.73541562"
                        z3="1.0427805"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.93500892"
                        y3="2.0938366"
                        z3="1.67000602"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.05003935"
                        y3="-1.76394622"
                        z3="-1.1583388"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.66554073"
                        y3="-0.0899889"
                        z3="-0.98517228"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.26658777"
                        y3="-0.42589262"
                        z3="-2.0540723"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176802</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Sep-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O2)]</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="3.92243"
                        y3="-0.46611"
                        z3="-0.39931"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.45543"
                        y3="0.9651"
                        z3="0.04678"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.66585"
                        y3="0.27723"
                        z3="0.17401"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.57851"
                        y3="1.28703"
                        z3="1.15225"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28489"
                        y3="-1.13943"
                        z3="-0.24728"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.25386"
                        y3="0.15176"
                        z3="0.07306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.55502"
                        y3="-0.17893"
                        z3="-0.22745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.67863"
                        y3="-1.28192"
                        z3="-0.38615"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63303"
                        y3="1.2531"
                        z3="0.20737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02969"
                        y3="1.10234"
                        z3="0.06295"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64204"
                        y3="-2.32617"
                        z3="-0.41807"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.87703"
                        y3="0.6451"
                        z3="-0.24528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.27286"
                        y3="0.0633"
                        z3="-0.45667"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.20639"
                        y3="1.09343"
                        z3="1.03717"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.79662"
                        y3="-0.49378"
                        z3="0.06852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.75349"
                        y3="-0.70079"
                        z3="-1.10295"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.11472"
                        y3="-2.25777"
                        z3="-0.62467"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.2215"
                        y3="2.25477"
                        z3="0.38243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67934"
                        y3="1.97736"
                        z3="0.1587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.09541"
                        y3="-3.21121"
                        z3="-0.78652"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.13003"
                        y3="-2.59464"
                        z3="0.53821"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4552"
                        y3="-2.08183"
                        z3="-1.12528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.65347"
                        y3="1.43364"
                        z3="-0.99424"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.77485"
                        y3="1.08545"
                        z3="0.76881"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.0362"
                        y3="0.85619"
                        z3="-0.35382"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.4820"
                        y3="-0.72418"
                        z3="0.28743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.36049"
                        y3="-0.37972"
                        z3="-1.46344"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.65056"
                        y3="1.64447"
                        z3="1.82495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.85823"
                        y3="-1.06398"
                        z3="-0.0502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.26476"
                        y3="-0.73542"
                        z3="1.04278"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.93501"
                        y3="2.09384"
                        z3="1.67001"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.05004"
                        y3="-1.76395"
                        z3="-1.15834"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.66554"
                        y3="-0.08999"
                        z3="-0.98517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.26659"
                        y3="-0.42589"
                        z3="-2.05407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</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/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/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-25097.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=000176802-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000176802</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000275 0.000068 0.079661 0.019128</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">-5.410772e-06</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">1040.7736355876</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="3.922426"
                                 y3="-0.466111"
                                 z3="-0.399313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.45543"
                                 y3="0.965097"
                                 z3="0.046782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.665845"
                                 y3="0.277231"
                                 z3="0.174009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.578505"
                                 y3="1.287025"
                                 z3="1.152251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.284891"
                                 y3="-1.139435"
                                 z3="-0.247282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.253864"
                                 y3="0.151764"
                                 z3="0.073058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.555018"
                                 y3="-0.178925"
                                 z3="-0.227447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.678633"
                                 y3="-1.281924"
                                 z3="-0.386148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.633031"
                                 y3="1.253103"
                                 z3="0.207372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.029691"
                                 y3="1.102342"
                                 z3="0.062953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.642038"
                                 y3="-2.326165"
                                 z3="-0.418072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.877032"
                                 y3="0.645101"
                                 z3="-0.245277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.272863"
                                 y3="0.063302"
                                 z3="-0.456674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.206389"
                                 y3="1.093429"
                                 z3="1.037169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.796621"
                                 y3="-0.493781"
                                 z3="0.06852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.753494"
                                 y3="-0.70079"
                                 z3="-1.102953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.114717"
                                 y3="-2.25777"
                                 z3="-0.624665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.221502"
                                 y3="2.254766"
                                 z3="0.382429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.679341"
                                 y3="1.977357"
                                 z3="0.158697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.095414"
                                 y3="-3.211209"
                                 z3="-0.786523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.130034"
                                 y3="-2.594642"
                                 z3="0.538206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.455203"
                                 y3="-2.08183"
                                 z3="-1.12528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.653474"
                                 y3="1.433643"
                                 z3="-0.99424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.774846"
                                 y3="1.085448"
                                 z3="0.768806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.036202"
                                 y3="0.856193"
                                 z3="-0.353818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482001"
                                 y3="-0.72418"
                                 z3="0.287431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.360489"
                                 y3="-0.379721"
                                 z3="-1.463437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.650557"
                                 y3="1.644467"
                                 z3="1.824945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.858226"
                                 y3="-1.063978"
                                 z3="-0.050199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.26476"
                                 y3="-0.735416"
                                 z3="1.042781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.935009"
                                 y3="2.093837"
                                 z3="1.670006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.050039"
                                 y3="-1.763946"
                                 z3="-1.158339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.665541"
                                 y3="-0.089989"
                                 z3="-0.985172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.266588"
                                 y3="-0.425893"
                                 z3="-2.054072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.510924 0.000000 5.666571 2.875957 0.000000 7.857786 1.447307 2.373796 0.000000 3.702450 5.194822 2.447407 4.772026 0.000000 4.248094 4.279645 1.421135 3.675148 1.435294 0.000000 1.407771 7.108472 4.264379 6.455438 2.465046 2.844201 0.000000 2.387537 6.547004 3.732328 6.050097 1.407872 2.449669 1.417689 0.000000 3.760835 5.099134 2.497653 4.316362 2.460112 1.420412 2.435940 2.805693 0.000000 2.501236 6.486593 3.788156 5.715990 2.857645 2.473525 1.414901 2.451460 1.412177 0.000000 4.928944 5.058701 2.859443 4.913644 1.515485 2.555782 3.855923 2.544990 3.850732 4.373120 0.000000 1.473021 9.342513 6.566610 8.594257 4.926696 5.164379 2.463957 3.736713 4.311160 2.900246 6.270440 0.000000 2.410005 10.777893 7.966593 10.056619 6.111156 6.548787 3.732772 4.787646 5.802093 4.399332 7.316208 1.526933 0.000000 6.485215 2.460797 1.305148 1.390477 3.583570 2.372466 5.088137 4.770904 2.962493 4.346671 4.032188 7.212525 8.671242 0.000000 8.731633 1.498402 3.226042 2.414446 5.132092 4.588397 7.364328 6.538869 5.705436 7.010433 4.566723 9.745516 11.095929 3.188545 0.000000 9.704309 2.404587 4.392725 3.710516 6.114464 5.688214 8.370796 7.489195 6.806053 8.073945 5.407207 10.749656 12.067923 4.514565 1.526698 0.000000 2.555120 7.348778 4.621337 6.937995 2.177465 3.450050 2.161769 1.095142 3.900501 3.430802 2.765331 4.025044 4.765058 5.715259 7.166502 8.035029 0.000000 4.659520 4.863085 2.741562 3.996148 3.452702 2.178142 3.426383 3.901553 1.096964 2.167878 4.729845 4.965782 6.490422 2.769845 5.730149 6.829513 4.996147 0.000000 2.797708 7.207090 4.665973 6.373723 3.951279 3.455983 2.194109 3.452707 2.171243 1.094012 5.466674 2.601528 4.117729 5.042162 7.874304 8.937390 4.343818 2.483543 0.000000 4.881448 6.094725 3.944374 6.010397 2.174318 3.474705 4.065969 2.651355 4.631257 4.883073 1.103566 6.315797 7.168415 5.129520 5.496987 6.198080 2.412452 5.598550 5.959356 0.000000 5.562098 4.896070 2.944043 4.630270 2.176380 2.920065 4.472306 3.235161 4.245349 4.886453 1.106656 6.869834 7.928262 3.874193 4.251833 5.258941 3.463259 5.036633 5.963098 1.790391 0.000000 5.661843 4.433831 2.701424 4.587455 2.164929 2.805026 4.528689 3.317694 4.154330 4.867785 1.105025 6.950378 8.048082 3.914427 3.887433 4.514762 3.609141 4.887800 5.934648 1.799800 1.770846 0.000000 2.120716 9.180163 6.529616 8.508490 5.124763 5.183079 2.755334 4.073544 4.200051 2.848097 6.520013 1.110280 2.188431 7.162408 9.703026 10.624152 4.495376 4.712943 2.349913 6.646031 7.212797 7.049231 0.000000 2.120957 9.259255 6.518397 8.364576 5.112948 5.161759 2.742042 4.065084 4.183055 2.834500 6.510792 1.110276 2.188753 6.986396 9.726117 10.841590 4.493902 4.716941 2.357727 6.678304 6.961598 7.241044 1.801195 0.000000 3.383217 11.499128 8.737243 10.729672 7.040886 7.336450 4.600918 5.768547 6.439959 5.029855 8.311853 2.172178 1.105415 9.349685 11.917068 12.905879 5.830192 6.995584 4.527904 8.221371 8.910184 9.018375 2.533966 2.535069 0.000000 2.662638 11.069732 8.209938 10.295953 6.233982 6.795963 3.997949 4.882328 6.174667 4.817638 7.335940 2.175921 1.103430 8.908082 11.283099 12.314262 4.717731 6.933757 4.666380 7.113444 7.842486 8.175462 3.105220 2.533940 1.793298 0.000000 2.661574 11.003336 8.217959 10.411699 6.242523 6.811238 4.006195 4.888179 6.185587 4.825162 7.342807 2.175964 1.103413 9.045142 11.262371 12.123598 4.717752 6.930722 4.662401 7.081964 8.063522 8.006033 2.534233 3.105462 1.793133 1.788563 0.000000 6.360818 3.389796 2.143632 2.072985 3.973688 2.692215 5.022343 4.953403 2.825683 4.116156 4.670563 6.920547 8.395621 1.110488 4.189851 5.559398 5.950238 2.440886 4.651367 5.728510 4.460570 4.756814 6.908911 6.535575 8.990449 8.608887 8.893124 0.000000 7.811394 2.117358 2.579854 2.655437 4.148488 3.805870 6.476452 5.551321 5.060296 6.274816 3.474523 8.903019 10.201713 2.926660 1.104447 2.198235 6.118104 5.276875 7.213400 4.394488 3.183109 2.822471 8.920670 8.934245 11.066517 10.351316 10.338645 3.965557 0.000000 9.303577 2.130440 3.838282 2.635471 5.711928 5.180399 7.941794 7.109938 6.279813 7.585937 5.102365 10.316049 11.662035 3.563473 1.107577 2.200962 7.717164 6.283019 8.440941 6.016481 4.561499 4.585416 10.354981 10.207071 12.481882 11.771027 11.897649 4.397509 1.811324 0.000000 8.519079 2.044443 3.269124 1.022796 5.651336 4.457883 7.133458 6.865603 4.869612 6.256463 5.894077 9.133412 10.622923 2.095096 3.162736 4.336603 7.797511 4.354347 6.785812 6.994322 5.579488 5.603504 9.016435 8.814226 11.224754 10.879652 11.042383 2.333380 3.596776 3.188467 0.000000 10.085165 3.382716 5.016245 4.555846 6.430504 6.227514 8.799196 7.782095 7.458631 8.659630 5.487309 11.226668 12.477383 5.268633 2.165539 1.105128 8.197067 7.606329 9.588222 6.139249 5.270177 4.605938 11.172139 11.358304 13.370194 12.657938 12.491212 6.314484 2.553816 2.553325 5.230237 0.000000 10.610831 2.657579 5.145436 3.999317 7.067837 6.502915 9.252068 8.450135 7.516330 8.838964 6.450169 11.589598 12.950101 5.037299 2.183158 1.103984 9.051087 7.402673 9.638941 7.276541 6.263849 5.579846 11.421105 11.633596 13.748877 13.224204 13.038027 6.004595 3.115100 2.547814 4.390316 1.791916 0.000000 9.336907 2.646964 4.292328 4.008019 5.881543 5.475927 8.035862 7.193807 6.537481 7.749386 5.260608 10.359141 11.659756 4.607486 2.175057 1.103301 7.738388 6.575835 8.591260 6.008802 5.341765 4.258103 10.148337 10.539601 12.485722 11.983362 11.642161 5.692877 2.531036 3.112283 4.689445 1.790676 1.792330 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N2O2</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="4.049371"
                                 y3="0.501355"
                                 z3="0.024308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.342084"
                                 y3="-0.869776"
                                 z3="0.397549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.557162"
                                 y3="-0.316958"
                                 z3="-0.060417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.505106"
                                 y3="-1.585352"
                                 z3="-0.541662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.410229"
                                 y3="1.126767"
                                 z3="-0.247057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.14224"
                                 y3="-0.184254"
                                 z3="-0.057131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.676158"
                                 y3="0.19157"
                                 z3="0.012592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.808287"
                                 y3="1.289407"
                                 z3="-0.214116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.736992"
                                 y3="-1.271814"
                                 z3="0.191331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.138179"
                                 y3="-1.099492"
                                 z3="0.22633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.507549"
                                 y3="2.307722"
                                 z3="-0.491443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.995561"
                                 y3="-0.603587"
                                 z3="0.255865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.39921"
                                 y3="-0.005496"
                                 z3="0.19602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.129381"
                                 y3="-1.383472"
                                 z3="-0.548805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.680628"
                                 y3="0.485751"
                                 z3="-0.143879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.595445"
                                 y3="1.119559"
                                 z3="0.901206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.254592"
                                 y3="2.278499"
                                 z3="-0.361911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.317392"
                                 y3="-2.262184"
                                 z3="0.406816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.782159"
                                 y3="-1.958749"
                                 z3="0.435689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.053578"
                                 y3="3.257977"
                                 z3="-0.488724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.028135"
                                 y3="2.216463"
                                 z3="-1.463734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.29599"
                                 y3="2.349965"
                                 z3="0.281639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.796633"
                                 y3="-1.061583"
                                 z3="1.247525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.85697"
                                 y3="-1.381626"
                                 z3="-0.523981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.15674"
                                 y3="-0.79256"
                                 z3="0.365195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.583894"
                                 y3="0.453496"
                                 z3="-0.790274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.522999"
                                 y3="0.772583"
                                 z3="0.968541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.602679"
                                 y3="-2.191856"
                                 z3="-1.098609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.737404"
                                 y3="1.046041"
                                 z3="-0.271191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.182057"
                                 y3="0.362651"
                                 z3="-1.123747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.881286"
                                 y3="-2.519986"
                                 z3="-0.717897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.887538"
                                 y3="2.134063"
                                 z3="0.574448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.512393"
                                 y3="0.521414"
                                 z3="1.043361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.076143"
                                 y3="1.202976"
                                 z3="1.871072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5244580 0.1772720 0.1630467</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= 8778 NPrTT= 44346 LenC2= 7499 LenP2D= 24047.</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= 196 RedAO= T EigKep= 4.86D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 185 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">-726.704895981987</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.737889311987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032993330000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.896639227754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158749915767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.398657057978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.497982169776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.958745085106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.560088027129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.003113069102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044367983996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.004867868336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001754799234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.004968211860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100343524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005002245234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034033373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110615103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108369869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005109840997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000774106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110941581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001100584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110927920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110970469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110972335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110972492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110972503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.005110972503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-727.005110973</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.234435119713e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.776991106012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.285768847481e+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=190329605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136546 IEndB=      136546 NGot=   402653184 MDV=   216146168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146168 LenY=   216107311</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=  19306 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652644 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=190203123.</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= 19306 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 5.60D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.46D+02 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 5.76D-01 9.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 1.80D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.31D-08 9.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 1.19D-12 1.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 6.08D-16 2.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 474 with 105 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 172.44 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">271.627 4.455 152.770 7.023 -0.049 92.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.891 34.763 298.181 19.428 -0.947 151.238</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">PT1634.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-15T09:37:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.80060 -18.77765 -14.06348 -13.98008 -9.96956 -9.94907 -9.94863 -9.93910 -9.92186 -9.90271 -9.89594 -9.89502 -9.88851 -9.88780 -9.88725 -9.87602 -0.98165 -0.95308 -0.85288 -0.78989 -0.75455 -0.69813 -0.68610 -0.67708 -0.64585 -0.61085 -0.57677 -0.56381 -0.54780 -0.52498 -0.50612 -0.49295 -0.46491 -0.44916 -0.43321 -0.42205 -0.41737 -0.40987 -0.38157 -0.37982 -0.36394 -0.35957 -0.35081 -0.34945 -0.34238 -0.33629 -0.33546 -0.32905 -0.31714 -0.31076 -0.30888 -0.30461 -0.29555 -0.26934 -0.26798 -0.23078 -0.21324 -0.20628 -0.19946 -0.16001</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.04155 -0.02338 0.00737 0.02239 0.05733 0.06525 0.08491 0.09093 0.09428 0.10012 0.11591 0.11913 0.12393 0.13033 0.13649 0.14902 0.15807 0.16578 0.16766 0.16936 0.17428 0.17460 0.18236 0.18874 0.18957 0.19322 0.19587 0.19906 0.20303 0.20668 0.23383 0.23941 0.24732 0.26512 0.26836 0.27403 0.27679 0.27710 0.27968 0.28615 0.29572 0.30030 0.30531 0.31976 0.32273 0.33145 0.34048 0.35384 0.36563 0.37272 0.37554 0.38338 0.39577 0.39640 0.40203 0.40795 0.41761 0.42122 0.43305 0.43627 0.45915 0.47347 0.48050 0.49069 0.50588 0.51567 0.52467 0.53205 0.55557 0.56032 0.57670 0.61445 0.63815 0.64662 0.66688 0.67229 0.70534 0.73072 0.74801 0.76930 0.81954 0.82088 0.82741 0.82870 0.84957 0.85668 0.87343 0.88423 0.90566 0.92984 0.94389 0.96031 0.97703 0.99592 1.02057 1.02645 1.06357 1.06986 1.07145 1.07476 1.08061 1.08359 1.08699 1.09538 1.10834 1.12649 1.16566 1.17875 1.18490 1.22311 1.25225 1.27075 1.28562 1.31354 1.33545 1.35315 1.45101 1.48103 1.65997 1.81461 22.30639 22.45750 22.50633 22.51193 22.55512 22.59454 22.62374 22.63160 22.65457 22.68150 22.73278 22.80379 31.41997 31.56284 41.48127 41.57813</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.269984 -0.227672 -0.088378 -0.255797 0.388526 0.091391 0.347903 -0.563887 -0.347365 -0.378460 -0.812688 -0.239727 -0.687207 -0.182846 -0.224381 -0.680027 0.253465 0.227431 0.240822 0.216490 0.226971 0.243266 0.204498 0.203554 0.204291 0.230796 0.231568 0.217362 0.248993 0.197767 0.309220 0.210297 0.224456 0.239350</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.269984 -0.227672 -0.088378 0.053423 0.388526 0.091391 0.347903 -0.310422 -0.119934 -0.137638 -0.125960 0.168325 -0.020552 0.034517 0.222379 -0.005924</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.62618550e-01 -9.26984822e-01 -5.47147740e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71627487e+02 4.45484860e+00 1.52769714e+02 7.02341474e+00 -4.90163681e-02 9.29130523e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
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               </property>
               <property>
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                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O2/c1-4-15-11-6-7-12(10(3)8-11)13-9-14-16-5-2/h6-9,14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,11,12,15,10,9,8,14,5,7,6,3,4,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:34OON2NC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3s5;s1;s5s7;s6;s7s9;s5;s1;s12;s3s4;s2;s15;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s15;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
