<?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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.5568" y3="1.7470" z3="0.9765"/>
                  <atom elementType="O" id="a2" x3="3.3308" y3="1.6991" z3="0.0940"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5836"
                        y3="-0.2625"
                        z3="0.4315"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.4764"
                        y3="-1.0808"
                        z3="0.6218"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.1358"
                        y3="0.3262"
                        z3="-0.8422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.8404"
                        y3="1.0137"
                        z3="-1.2624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.0409"
                        y3="-0.1651"
                        z3="0.5991"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6242"
                        y3="0.1287"
                        z3="-0.9820"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7852"
                        y3="-1.0121"
                        z3="0.8157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7526"
                        y3="-0.5995"
                        z3="0.3527"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8004"
                        y3="-1.5286"
                        z3="-0.1990"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2130"
                        y3="0.6506"
                        z3="0.5082"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9999"
                        y3="-0.6531"
                        z3="-0.3668"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6231"
                        y3="0.7106"
                        z3="0.0794"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2097"
                        y3="-0.9743"
                        z3="-0.8267"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.9798"
                        y3="1.0162"
                        z3="-0.9496"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.3288"
                        y3="-0.5255"
                        z3="-1.5060"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.8833"
                        y3="1.2579"
                        z3="-2.3299"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7375"
                        y3="1.9627"
                        z3="-0.7207"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0249"
                        y3="0.6967"
                        z3="1.2784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.9317"
                        y3="-0.7524"
                        z3="0.8489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.6651"
                        y3="-0.7555"
                        z3="-1.6342"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.7480"
                        y3="0.7092"
                        z3="-1.2896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7302"
                        y3="-1.2848"
                        z3="1.8770"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8749"
                        y3="-1.9461"
                        z3="0.2438"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6035"
                        y3="-2.0784"
                        z3="0.4748"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0049"
                        y3="-2.3426"
                        z3="0.5047"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4807"
                        y3="-1.9435"
                        z3="-1.1610"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4298"
                        y3="-1.9892"
                        z3="-1.1404"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.0045"
                        y3="-0.2403"
                        z3="-0.9014"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.1830"
                        y3="2.4913"
                        z3="0.9555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/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-31961.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=000115878.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000115878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">12 31 14 4 8 9 10 26 6 7 16 17 8 18 19 9 20 21 22 23 24 25 11 12 13 27 28 14 14 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3609 0.9729 1.2158 1.3899 1.4672 1.4674 1.347 1.0164 1.5255 1.5257 1.0954 1.0969 1.53 1.0959 1.0976 1.5301 1.0975 1.0958 1.0995 1.0951 1.0972 1.0989 1.5052 1.3412 1.4945 1.0953 1.0954 1.4751 1.4835 1.3335 1.0848 1.0845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 4 4 8 3 3 10 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 11 10 10 10 13 13 27 1 1 10 11 11 14 2 2 12 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 8 9 9 10 26 26 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 12 12 13 27 28 27 28 28 10 14 14 14 15 15 12 13 13 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">107.3714 108.1156 108.4037 111.4555 119.2815 117.2887 115.8435 110.6409 110.0822 109.4283 110.083 109.4258 107.1082 111.335 109.6017 109.4708 109.7865 109.582 106.9632 111.287 109.4374 109.7164 109.5795 109.7661 106.9545 110.6573 110.9827 112.9416 109.0799 106.1347 106.8239 110.6202 109.8269 111.3934 108.4011 109.2599 107.2339 119.1968 128.5394 112.2638 103.7849 110.6856 110.6433 110.9567 110.9498 109.7099 128.7036 121.8846 109.4118 107.5108 128.7389 123.7503 125.8753 127.0961 107.0287 120.6057 121.7108 117.6835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">31 31 8 8 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 26 26 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 4 12 12 12 4 4 11 11 10 10 27 27 28 28 1 1 10 10 11 11 15 15 11 11 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">12 12 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">10 14 10 26 10 26 6 22 23 6 22 23 7 24 25 7 24 25 11 12 11 12 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 13 27 28 13 27 28 1 14 1 14 14 15 14 15 14 15 2 13 2 13 2 12 2 12 29 30 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-179.8085 0.1219 59.9949 -88.3958 -179.0443 32.5651 178.965 57.7165 -62.2137 59.9207 -61.3277 178.7421 -178.8748 61.5084 -57.1443 -60.0024 -179.6192 61.7281 -145.7294 34.2152 3.1022 -176.9532 51.9645 173.6243 -69.3497 173.8623 -64.4779 52.5481 -68.6808 52.979 170.0051 -52.0373 69.22 -173.7175 -173.9346 -52.6773 64.3851 68.6095 -170.1332 -53.0708 -55.7626 66.6045 -178.6319 -177.315 -54.9479 59.8158 65.4866 -172.1463 -57.3826 55.9136 176.3847 -67.0645 -65.2606 55.2105 171.7612 177.5649 -61.9639 54.5868 179.8977 -61.0056 60.8299 -0.0555 119.0412 -119.1233 0.0185 -179.9189 179.9663 0.0289 0.0587 -179.8643 -118.852 61.225 118.9162 -61.0068 0.0387 -179.932 179.9812 0.0105 179.9849 -0.0449 -0.0873 179.8829 -0.0473 179.9621 -179.959 0.0504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 6915 LenP2D= 23204.</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= 182 RedAO= T EigKep= 6.35D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 13 out of a maximum of 186</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="87">0.00075 0.00563 0.00639 0.00662 0.00913 0.01090 0.01406 0.01510 0.01805 0.01874 0.01964 0.02139 0.02185 0.02352 0.02933 0.03063 0.03305 0.03711 0.04084 0.04508 0.04582 0.04982 0.05057 0.05206 0.05640 0.05948 0.06169 0.06721 0.07180 0.07964 0.08032 0.08127 0.08502 0.08728 0.08834 0.09093 0.09171 0.09728 0.12014 0.12369 0.15110 0.15575 0.15849 0.16003 0.16209 0.17351 0.18410 0.21446 0.22030 0.23670 0.24029 0.25030 0.25276 0.25701 0.27015 0.28116 0.28973 0.29073 0.29596 0.30267 0.31875 0.32803 0.33746 0.33867 0.33963 0.33993 0.34020 0.34096 0.34135 0.34166 0.34194 0.34213 0.34233 0.34279 0.34673 0.34985 0.35386 0.35455 0.35614 0.44880 0.47707 0.52096 0.54716 0.55242 0.57602 0.59247 0.84394</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.28632984D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092441 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">2.62924 1.89431 2.42225 2.68888 2.82199 2.80618 2.59700 1.95225 2.92137 2.92213 2.08970 2.09785 2.91264 2.09068 2.09000 2.91569 2.09044 2.09108 2.11847 2.08465 2.08539 2.12338 2.89010 2.62482 2.88815 2.09438 2.09557 2.75844 2.82333 2.56367 2.07068 2.07099 1.83278 1.95689 1.93158 1.98006 2.13239 2.06100 2.06227 1.92248 1.92710 1.91084 1.92418 1.91203 1.86636 1.93339 1.93508 1.91704 1.90521 1.89048 1.88135 1.93807 1.91158 1.93655 1.89195 1.90360 1.88064 1.91189 1.93498 1.87751 1.91719 1.92974 1.89222 1.91720 1.88338 1.93787 1.93355 1.90701 1.88469 2.07355 2.28346 1.92609 1.81098 1.93833 1.94771 1.94860 1.94593 1.87362 2.26718 2.08310 1.93267 1.87768 2.22965 2.17586 2.14834 2.25747 1.87735 2.14021 2.08515 2.05782 -3.13096 -0.01491 1.59237 -1.29457 -2.46082 0.93543 -3.04728 1.11726 -0.94892 1.03197 -1.08668 3.13033 3.04298 0.93336 -1.12890 -1.02294 -3.13256 1.08836 -3.09221 0.06484 -0.20545 2.95160 0.96324 3.08129 -1.12446 3.09254 -1.07260 1.00484 -1.14034 0.97771 3.05515 -0.95394 1.13502 -3.07415 -3.08497 -0.99600 1.07802 1.14892 -3.04530 -0.97128 -0.98449 1.14485 -3.05068 -3.12005 -0.99071 1.09694 1.11907 -3.03477 -0.94712 0.96875 3.04785 -1.16104 -1.13189 0.94721 3.02151 3.10813 -1.09595 0.97835 -3.13097 -1.03512 1.05476 -0.00185 2.09400 -2.09930 -0.03464 3.13076 3.12141 0.00362 -0.00053 -3.14078 -2.08939 1.05355 2.09813 -1.04212 0.01092 -3.12453 3.13156 -0.00389 -3.13235 0.00259 0.00795 -3.14029 0.00057 -3.14004 -3.13947 0.00311</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">-0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">-0.00008 0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00007 -0.00004 0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00014 -0.00007 -0.00004 0.00010 0.00009 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00002 0.00003 -0.00007 0.00004 -0.00002 0.00006 -0.00008 0.00003 -0.00004 0.00005 0.00012 -0.00009 -0.00004 0.00001 -0.00007 0.00006 -0.00007 0.00006 0.00001 -0.00005 0.00006 -0.00001 -0.00011 0.00008 0.00103 0.00037 0.00109 0.00043 0.00031 0.00035 0.00032 0.00013 0.00017 0.00014 -0.00033 -0.00028 -0.00032 -0.00020 -0.00014 -0.00018 0.00008 -0.00007 0.00074 0.00059 -0.00015 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00018 -0.00018 -0.00016 0.00009 0.00005 0.00009 0.00009 0.00006 0.00010 0.00013 0.00009 0.00013 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 0.00009 0.00007 0.00008 0.00009 0.00007 0.00008 0.00009 0.00007 0.00008 0.00011 0.00016 0.00021 0.00023 0.00028 0.00033 0.00015 -0.00002 0.00001 -0.00016 -0.00021 -0.00032 -0.00028 -0.00040 -0.00034 -0.00045 -0.00006 -0.00014 0.00009 0.00002 0.00005 0.00013 0.00016 0.00024 0.00004 0.00003 -0.00009 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00012 -0.00008 0.00016 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00012 -0.00016 0.00008 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00005 0.00006 0.00002 0.00004 0.00005 0.00002 0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00012 0.00017 0.00017 0.00016 0.00021 0.00020 -0.00007 -0.00006 -0.00011 -0.00010 -0.00015 -0.00020 -0.00022 -0.00027 -0.00018 -0.00022 0.00001 0.00001 0.00000 0.00000 0.00010 0.00010 0.00014 0.00014 -0.00003 0.00013 -0.00009 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">-0.00006 0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00005 0.00013 -0.00003 -0.00003 0.00011 0.00011 0.00003 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00007 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00011 -0.00009 0.00005 -0.00007 0.00002 0.00011 -0.00009 -0.00002 0.00001 -0.00009 0.00008 -0.00006 0.00006 0.00000 -0.00003 0.00006 -0.00002 -0.00012 0.00006 0.00114 0.00029 0.00124 0.00039 0.00032 0.00035 0.00031 0.00012 0.00015 0.00012 -0.00035 -0.00031 -0.00035 -0.00020 -0.00016 -0.00020 -0.00004 -0.00023 0.00081 0.00063 -0.00016 -0.00015 -0.00014 -0.00017 -0.00016 -0.00016 -0.00019 -0.00018 -0.00018 0.00008 0.00006 0.00009 0.00010 0.00008 0.00011 0.00014 0.00012 0.00014 0.00006 0.00006 0.00005 0.00005 0.00004 0.00003 0.00007 0.00007 0.00006 0.00008 0.00006 0.00009 0.00008 0.00005 0.00008 0.00008 0.00005 0.00008 0.00023 0.00034 0.00038 0.00038 0.00049 0.00053 0.00008 -0.00008 -0.00010 -0.00026 -0.00036 -0.00052 -0.00051 -0.00066 -0.00051 -0.00067 -0.00005 -0.00013 0.00010 0.00002 0.00014 0.00023 0.00029 0.00038 0.00000 0.00016 -0.00018 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">2.62917 1.89433 2.42222 2.68884 2.82197 2.80617 2.59703 1.95223 2.92136 2.92214 2.08970 2.09785 2.91265 2.09069 2.09001 2.91571 2.09045 2.09108 2.11848 2.08465 2.08539 2.12338 2.89009 2.62481 2.88818 2.09436 2.09558 2.75849 2.82329 2.56367 2.07068 2.07098 1.83274 1.95694 1.93171 1.98003 2.13235 2.06111 2.06239 1.92252 1.92707 1.91087 1.92417 1.91202 1.86634 1.93343 1.93508 1.91704 1.90520 1.89044 1.88135 1.93807 1.91160 1.93655 1.89193 1.90360 1.88066 1.91186 1.93500 1.87755 1.91717 1.92973 1.89222 1.91713 1.88340 1.93789 1.93354 1.90703 1.88471 2.07358 2.28341 1.92611 1.81096 1.93844 1.94762 1.94865 1.94585 1.87364 2.26729 2.08301 1.93265 1.87769 2.22956 2.17594 2.14828 2.25753 1.87736 2.14018 2.08521 2.05780 -3.13108 -0.01485 1.59351 -1.29428 -2.45958 0.93581 -3.04696 1.11761 -0.94861 1.03209 -1.08653 3.13045 3.04263 0.93305 -1.12925 -1.02314 -3.13272 1.08816 -3.09225 0.06461 -0.20464 2.95222 0.96308 3.08115 -1.12460 3.09236 -1.07276 1.00468 -1.14053 0.97753 3.05497 -0.95386 1.13508 -3.07406 -3.08487 -0.99592 1.07812 1.14906 -3.04519 -0.97114 -0.98442 1.14491 -3.05063 -3.12001 -0.99067 1.09697 1.11915 -3.03471 -0.94706 0.96883 3.04791 -1.16095 -1.13181 0.94727 3.02159 3.10821 -1.09590 0.97843 -3.13074 -1.03478 1.05514 -0.00147 2.09449 -2.09878 -0.03456 3.13068 3.12131 0.00336 -0.00089 -3.14130 -2.08989 1.05289 2.09762 -1.04279 0.01087 -3.12466 3.13166 -0.00387 -3.13221 0.00282 0.00825 -3.13991 0.00057 -3.13988 -3.13965 0.00309</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">0.000027 0.000003 0.003691 0.000924</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">-1.085917e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">12 31 14 4 8 9 10 26 6 7 16 17 8 18 19 9 20 21 22 23 24 25 11 12 13 27 28 14 14 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3913 1.0024 1.2818 1.4229 1.4933 1.485 1.3743 1.0331 1.5459 1.5463 1.1058 1.1101 1.5413 1.1063 1.106 1.5429 1.1062 1.1066 1.121 1.1031 1.1035 1.1236 1.5294 1.389 1.5283 1.1083 1.1089 1.4597 1.494 1.3566 1.0958 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 4 4 8 3 3 10 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 11 10 10 10 13 13 27 1 1 10 11 11 14 2 2 12 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 8 9 9 10 26 26 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 12 12 13 27 28 27 28 28 10 14 14 14 15 15 12 13 13 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">105.0107 112.1215 110.6715 113.4491 122.1769 118.0866 118.1596 110.1502 110.4147 109.4829 110.2476 109.551 106.9344 110.7748 110.872 109.8382 109.1606 108.3163 107.7932 111.043 109.5257 110.9563 108.4009 109.0684 107.753 109.543 110.8664 107.5736 109.8466 110.5661 108.416 109.8474 107.9098 111.032 110.7845 109.2634 107.985 118.8056 130.8327 110.3569 103.7614 111.0579 111.5956 111.6468 111.4934 107.3503 129.8996 119.353 110.734 107.5829 127.7493 124.6678 123.091 129.3436 107.5643 122.6252 119.4704 117.9044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">31 31 8 8 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 26 26 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 4 12 12 12 4 4 11 11 10 10 27 27 28 28 1 1 10 10 11 11 15 15 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">12 12 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">10 14 10 26 10 26 6 22 23 6 22 23 7 24 25 7 24 25 11 12 11 12 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 13 27 28 13 27 28 1 14 1 14 14 15 14 15 14 15 2 13 2 13 2 12 2 12 29 30 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-179.3906 -0.8542 91.236 -74.1732 -140.9948 53.596 -174.5961 64.0144 -54.3689 59.1274 -62.2621 179.3547 174.35 53.4775 -64.6813 -58.6101 -179.4826 62.3586 -177.1705 3.7152 -11.7715 169.1142 55.1894 176.545 -64.4267 177.1892 -61.4552 57.5731 -65.3368 56.0188 175.0471 -54.657 65.0319 -176.1355 -176.7557 -57.0668 61.7657 65.8282 -174.4829 -55.6504 -56.4071 65.5952 -174.7911 -178.7659 -56.7637 62.85 64.1181 -173.8796 -54.2659 55.5051 174.629 -66.5226 -64.8526 54.2713 173.1197 178.0829 -62.7932 56.0552 -179.3913 -59.3079 60.4335 -0.1061 119.9773 -120.2813 -1.9844 179.3795 178.8433 0.2073 -0.0303 -179.9534 -119.713 60.3639 120.2142 -59.7088 0.6258 -179.0225 179.4253 -0.223 -179.4704 0.1486 0.4556 -179.9254 0.0325 -179.9112 -179.8783</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.5568" y3="1.7470" z3="0.9765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.3308" y3="1.6991" z3="0.0940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.5836"
                                 y3="-0.2625"
                                 z3="0.4315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.4764"
                                 y3="-1.0808"
                                 z3="0.6218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.1358"
                                 y3="0.3262"
                                 z3="-0.8422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.8404"
                                 y3="1.0137"
                                 z3="-1.2624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.0409"
                                 y3="-0.1651"
                                 z3="0.5991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6242"
                                 y3="0.1287"
                                 z3="-0.9820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7852"
                                 y3="-1.0121"
                                 z3="0.8157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7526"
                                 y3="-0.5995"
                                 z3="0.3527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8004"
                                 y3="-1.5286"
                                 z3="-0.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2130"
                                 y3="0.6506"
                                 z3="0.5082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9999"
                                 y3="-0.6531"
                                 z3="-0.3668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6231"
                                 y3="0.7106"
                                 z3="0.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.2097"
                                 y3="-0.9743"
                                 z3="-0.8267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.9798"
                                 y3="1.0162"
                                 z3="-0.9496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.3288"
                                 y3="-0.5255"
                                 z3="-1.5060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.8833"
                                 y3="1.2579"
                                 z3="-2.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7375"
                                 y3="1.9627"
                                 z3="-0.7207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0249"
                                 y3="0.6967"
                                 z3="1.2784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.9317"
                                 y3="-0.7524"
                                 z3="0.8489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.6651"
                                 y3="-0.7555"
                                 z3="-1.6342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.7480"
                                 y3="0.7092"
                                 z3="-1.2896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7302"
                                 y3="-1.2848"
                                 z3="1.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.8749"
                                 y3="-1.9461"
                                 z3="0.2438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.6035"
                                 y3="-2.0784"
                                 z3="0.4748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.0049"
                                 y3="-2.3426"
                                 z3="0.5047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4807"
                                 y3="-1.9435"
                                 z3="-1.1610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.4298"
                                 y3="-1.9892"
                                 z3="-1.1404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.0045"
                                 y3="-0.2403"
                                 z3="-0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.1830"
                                 y3="2.4913"
                                 z3="0.9555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.911387 0.000000 2.986039 5.302180 0.000000 3.031463 4.743542 1.389864 0.000000 5.229420 7.649277 2.912491 4.184991 0.000000 4.134171 6.355573 2.465265 3.677722 1.525544 0.000000 4.993736 7.620520 2.464934 3.680310 1.525689 2.509174 0.000000 3.348340 5.308103 1.467197 2.313549 2.523229 1.530030 2.902867 0.000000 4.336756 6.728812 1.467431 2.317946 2.522657 2.902656 1.530068 2.425092 0.000000 2.435883 3.463756 2.361696 1.347036 5.116753 4.256831 4.819446 2.821503 3.591746 0.000000 3.695659 3.584135 3.667696 2.461312 6.252396 5.397327 6.051188 3.884278 4.724840 1.505153 0.000000 1.360881 2.399165 2.942891 2.421719 5.526163 4.438121 5.317621 3.246965 4.341052 1.341230 2.365181 0.000000 3.678814 2.419644 4.668867 3.639357 7.218258 6.139171 7.123480 4.729903 5.915621 2.360278 1.494476 2.378712 0.000000 2.479619 1.215806 4.332115 3.620803 6.832265 5.634015 6.741353 4.416417 5.723595 2.299962 2.401741 1.475077 1.483493 0.000000 4.899049 2.960949 5.970934 4.906020 8.446236 7.337976 8.411903 5.939286 7.185230 3.671920 2.550683 3.660938 1.333527 2.485398 0.000000 5.907442 8.403661 3.882871 5.210309 1.095432 2.162148 2.162285 3.471132 3.470815 6.096465 7.280832 6.372567 8.173239 7.678302 9.403409 0.000000 5.932634 8.135006 3.370341 4.435863 1.096938 2.154951 2.155045 2.831504 2.830154 5.411180 6.346775 6.012633 7.417810 7.236736 8.577229 1.763582 0.000000 4.796435 6.684683 3.409716 4.469364 2.156403 1.095915 3.456010 2.162697 3.880377 4.885289 5.851697 5.020289 6.489817 6.035288 7.586368 2.521698 2.439016 0.000000 3.712065 6.128416 2.758725 4.022160 2.155954 1.097556 2.822810 2.161312 3.348468 4.460701 5.749251 4.340306 6.315490 5.562728 7.543261 2.444620 3.056153 1.762817 0.000000 4.710228 7.517575 2.756311 4.022746 2.155577 2.821204 1.097453 3.345952 2.161237 5.036026 6.408494 5.294424 7.340058 6.755272 8.662120 2.444974 3.055980 3.825967 2.693799 0.000000 6.032157 8.651510 3.409399 4.473155 2.157928 3.456911 1.095831 3.881764 2.162408 5.707965 6.857241 6.312038 8.024841 7.733531 9.296347 2.522868 2.441419 4.282758 3.827522 1.762568 0.000000 4.244420 5.828443 2.125278 2.570674 2.810996 2.156301 3.313703 1.099476 2.706008 3.133270 3.829775 3.853629 4.835185 4.845052 5.934072 3.820319 2.676683 2.453933 3.061558 4.020047 4.103227 0.000000 2.813315 4.419373 2.145836 2.632739 3.438611 2.114615 3.895482 1.095137 3.397844 2.581016 3.562513 2.661022 4.093186 3.638472 5.256162 4.256522 3.793869 2.437786 2.419301 4.163274 4.920651 1.762149 0.000000 4.561478 6.987021 2.109327 2.587809 3.459058 3.892439 2.145854 3.375663 1.097154 3.863033 4.989544 4.600893 6.186092 5.989224 7.454436 4.283103 3.817951 4.918005 4.158648 2.441498 2.487376 3.707172 4.234679 0.000000 5.094350 7.198655 2.130069 2.577679 2.816489 3.321181 2.158183 2.715075 1.098850 3.870910 4.714744 4.850122 6.046318 6.108444 7.230624 3.824922 2.682113 4.109698 4.028381 3.062236 2.453873 2.531408 3.731707 1.767936 0.000000 4.028856 5.467470 2.063968 1.016351 4.471435 4.193169 3.935973 2.834675 2.452147 2.010239 2.556369 3.278449 3.965383 4.283201 5.106842 5.545941 4.495879 4.918814 4.723734 4.478050 4.542196 2.706463 3.302227 2.668111 2.286946 0.000000 4.363991 4.273409 4.148434 2.786162 6.829702 6.153399 6.426672 4.635512 4.981165 2.151687 1.095267 3.096185 2.145681 3.144055 2.916507 7.885592 6.889160 6.700228 6.521317 6.796649 7.124860 4.534609 4.484580 5.042154 4.902829 2.621917 0.000000 4.363747 4.273924 3.840801 2.784397 6.066156 5.237100 6.062073 3.737172 4.792990 2.151221 1.095351 3.096328 2.145659 3.144506 2.915227 7.109330 5.989995 5.537128 5.765889 6.575178 6.824756 3.395780 3.467053 5.234024 4.576540 2.652910 1.791263 0.000000 5.782784 4.041671 6.450840 5.291629 8.878035 7.866899 8.837758 6.415723 7.539050 4.205046 2.830571 4.475961 2.104337 3.470014 1.084838 9.879747 8.887584 8.089499 8.195355 9.194923 9.650112 6.238081 5.840654 7.801697 7.434817 5.286865 2.951506 2.949526 0.000000 5.220910 2.748339 6.721620 5.750378 9.158030 7.952691 9.169319 6.639452 8.013959 4.447521 3.524108 4.141998 2.115330 2.745404 1.084455 10.063169 9.357209 8.154913 8.051362 9.335929 10.102171 6.729487 5.843244 8.284689 8.142861 6.059885 3.923568 3.922429 1.856355 0.000000 0.972908 2.445978 3.938536 3.952830 6.017393 4.825985 5.871338 4.149236 5.295278 3.178310 4.227724 1.894506 3.864823 2.452006 4.934322 6.617056 6.748333 5.371213 4.296439 5.517887 6.922609 5.035864 3.456171 5.515544 6.055046 4.929991 4.923955 4.922972 5.916873 5.051097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4391677 0.3164499 0.2938521</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.94449 -9.93912 -9.93049 -9.91989 -9.91503 -9.90752 -9.89782 -9.89327 -9.89263 -9.89093 -0.98178 -0.95770 -0.94838 -0.82050 -0.77191 -0.72083 -0.69955 -0.68438 -0.63738 -0.60305 -0.58730 -0.56732 -0.52483 -0.51836 -0.49675 -0.49024 -0.45964 -0.43329 -0.43069 -0.42152 -0.41701 -0.39379 -0.38900 -0.38585 -0.37656 -0.36421 -0.35875 -0.35106 -0.34905 -0.31948 -0.31709 -0.31381 -0.30294 -0.29535 -0.28731 -0.28463 -0.27481 -0.23080 -0.20044 -0.19267 -0.15745</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.07198 -0.00191 0.04256 0.06379 0.07808 0.08539 0.09563 0.10113 0.10363 0.10629 0.11390 0.11910 0.13044 0.14630 0.15272 0.15467 0.16259 0.16767 0.17401 0.18453 0.18917 0.19355 0.19688 0.20260 0.20488 0.21133 0.21775 0.22256 0.23437 0.23937 0.24806 0.25735 0.27083 0.27785 0.28846 0.29333 0.30607 0.31542 0.31731 0.33492 0.34021 0.34473 0.34918 0.35911 0.36576 0.37124 0.38685 0.40325 0.41278 0.41785 0.42582 0.43437 0.44602 0.45670 0.46219 0.47140 0.47995 0.49455 0.49926 0.52010 0.52492 0.54353 0.56219 0.57885 0.58412 0.59461 0.62166 0.63910 0.65535 0.68666 0.74551 0.76788 0.77767 0.78382 0.79018 0.80666 0.83083 0.84130 0.84511 0.88082 0.90250 0.92648 0.94446 0.94886 0.96915 0.97463 0.98292 1.01202 1.02884 1.05361 1.06633 1.08872 1.09627 1.10982 1.12377 1.13341 1.15385 1.17424 1.18720 1.19670 1.20978 1.23003 1.24154 1.25823 1.37345 1.40027 1.45818 1.48059 1.60684 1.71958 1.79497 22.33406 22.48682 22.50234 22.58274 22.60607 22.60734 22.65284 22.66740 22.68185 22.72931 22.76785 31.49778 31.56204 41.55028 41.58072</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-18.77917 -18.72983 -14.04906 -14.03520 -9.95844 -9.94449 -9.93912 -9.93049 -9.91989 -9.91503 -9.90752 -9.89782 -9.89327 -9.89263 -9.89093 -0.98178 -0.95770 -0.94838 -0.82050 -0.77191 -0.72083 -0.69955 -0.68438 -0.63738 -0.60305 -0.58730 -0.56732 -0.52483 -0.51836 -0.49675 -0.49024 -0.45964 -0.43329 -0.43069 -0.42152 -0.41701 -0.39379 -0.38900 -0.38585 -0.37656 -0.36421 -0.35875 -0.35106 -0.34905 -0.31948 -0.31709 -0.31381 -0.30294 -0.29535 -0.28731 -0.28463 -0.27481 -0.23080 -0.20044 -0.19267 -0.15745 -0.07198 -0.00191 0.04256 0.06379 0.07808 0.08539 0.09563 0.10113 0.10363 0.10629 0.11390 0.11910 0.13044 0.14630 0.15272 0.15467 0.16259 0.16767 0.17401 0.18453 0.18917 0.19355 0.19688 0.20260 0.20488 0.21133 0.21775 0.22256 0.23437 0.23937 0.24806 0.25735 0.27083 0.27785 0.28846 0.29333 0.30607 0.31542 0.31731 0.33492 0.34021 0.34473 0.34918 0.35911 0.36576 0.37124 0.38685 0.40325 0.41278 0.41785 0.42582 0.43437 0.44602 0.45670 0.46219 0.47140 0.47995 0.49455 0.49926 0.52010 0.52492 0.54353 0.56219 0.57885 0.58412 0.59461 0.62166 0.63910 0.65535 0.68666 0.74551 0.76788 0.77767 0.78382 0.79018 0.80666 0.83083 0.84130 0.84511 0.88082 0.90250 0.92648 0.94446 0.94886 0.96915 0.97463 0.98292 1.01202 1.02884 1.05361 1.06633 1.08872 1.09627 1.10982 1.12377 1.13341 1.15385 1.17424 1.18720 1.19670 1.20978 1.23003 1.24154 1.25823 1.37345 1.40027 1.45818 1.48059 1.60684 1.71958 1.79497 22.33406 22.48682 22.50234 22.58274 22.60607 22.60734 22.65284 22.66740 22.68185 22.72931 22.76785 31.49778 31.56204 41.55028 41.58072</array>
                     <matrix cols="182"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">1.13224 0.85948 0.94780 0.88244 1.18921 1.00882 1.28509 0.38240 0.21028 0.49282 1.13241 0.85927 0.96924 0.83698 1.21098 1.14477 1.05904 0.35454 0.27055 0.37401 1.15945 0.83064 0.84764 0.78080 0.85769 1.10369 1.03465 0.02012 0.22202 0.10833 1.15911 0.83102 0.83019 0.72864 0.93763 0.96036 1.22398 0.05100 0.13943 0.46921 1.17425 0.81426 0.72498 0.59456 0.89430 0.91091 0.87536 0.14936 0.18166 0.09672 1.17423 0.81421 0.72401 0.61452 0.85607 0.90012 0.92785 0.05225 0.16662 0.19180 1.17424 0.81422 0.72488 0.61003 0.88340 0.90850 0.89092 0.11499 0.16178 0.11747 1.17427 0.81413 0.73224 0.62160 0.94234 0.92765 0.79091 0.15815 0.17688 0.05337 1.17427 0.81416 0.73445 0.62077 0.82898 0.88182 0.94994 0.06174 0.15502 0.21408 1.17424 0.81398 0.76180 0.22674 0.85928 0.93945 0.82876 -0.07957 0.03709 0.13555 1.17415 0.81416 0.72364 0.66506 0.88369 0.91543 0.93126 0.13966 0.16309 0.25621 1.17421 0.81396 0.75907 0.26942 0.89911 0.85411 0.86705 0.18705 0.05448 0.20476 1.17439 0.81393 0.76408 0.29548 0.92066 0.88906 0.79387 -0.18588 -0.22460 0.16117 1.17445 0.81375 0.78380 0.31424 0.89207 0.89344 0.76100 0.24472 0.10945 0.20651 1.17435 0.81417 0.74940 0.65483 0.93543 0.94464 0.76568 0.15781 0.31260 0.24731 0.51961 0.25510 0.51877 0.28628 0.51775 0.28076 0.51467 0.25714 0.51521 0.25832 0.51784 0.28030 0.51915 0.30016 0.51905 0.21968 0.51774 0.23403 0.51978 0.30383 0.50458 0.23360 0.51224 0.23919 0.51322 0.24147 0.51881 0.25924 0.51309 0.21751 0.48514 0.14487</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2492 -4.1764 -1.5609</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.4465 -84.3995 -90.7252</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9373 -0.3171 -0.4616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2561 4.7909 -1.5348 -6.9373 -0.3171 -0.4616</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.2308 3.0197 8.6187 -0.8148 -33.7401 -1.2323 5.6349 3.1943 6.7577 7.8814</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4061.2429 -640.8420 -415.0786 -116.3036 -64.4877 -5.1246 18.1922 10.9633 -0.9189 -825.2519 -745.3093 -177.4562 5.9269 2.1177 11.7257</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.528001"
                                 y3="1.795281"
                                 z3="0.37835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.372599"
                                 y3="1.768242"
                                 z3="0.414652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.606939"
                                 y3="-0.36383"
                                 z3="-0.078053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.446973"
                                 y3="-1.183998"
                                 z3="-0.158292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.382999"
                                 y3="0.449498"
                                 z3="-0.471253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.221778"
                                 y3="1.103881"
                                 z3="-1.254342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.873491"
                                 y3="-0.089211"
                                 z3="0.885701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.049895"
                                 y3="0.116667"
                                 z3="-1.420794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.679754"
                                 y3="-1.046691"
                                 z3="0.688687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.82275"
                                 y3="-0.667511"
                                 z3="-0.059985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.016258"
                                 y3="-1.609948"
                                 z3="-0.222258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.259795"
                                 y3="0.627105"
                                 z3="0.18955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.228052"
                                 y3="-0.697116"
                                 z3="-0.037523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.718163"
                                 y3="0.684512"
                                 z3="0.214036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.540137"
                                 y3="-1.038359"
                                 z3="-0.086926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.199402"
                                 y3="1.178076"
                                 z3="-0.311573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.806971"
                                 y3="-0.385791"
                                 z3="-1.067016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.559331"
                                 y3="1.438557"
                                 z3="-2.253362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.853359"
                                 y3="1.991605"
                                 z3="-0.707158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.542633"
                                 y3="0.755827"
                                 z3="1.518279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.678211"
                                 y3="-0.621445"
                                 z3="1.427556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.365036"
                                 y3="-0.742456"
                                 z3="-2.068356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.188466"
                                 y3="0.614544"
                                 z3="-1.897235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.258942"
                                 y3="-1.353279"
                                 z3="1.661682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.030399"
                                 y3="-1.9715"
                                 z3="0.155439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.555441"
                                 y3="-2.145919"
                                 z3="-0.519133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.992663"
                                 y3="-2.416819"
                                 z3="0.537164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.020951"
                                 y3="-2.094598"
                                 z3="-1.21966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.877174"
                                 y3="-2.063696"
                                 z3="-0.276053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.303851"
                                 y3="-0.267721"
                                 z3="0.067649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.214627"
                                 y3="2.511691"
                                 z3="0.520328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.844957 0.000000 3.070511 5.439144 0.000000 3.180356 4.861390 1.422897 0.000000 5.162449 7.916641 2.919352 4.273002 0.000000 4.147838 6.834671 2.479020 3.759689 1.545923 0.000000 4.814754 7.495187 2.478203 3.745598 1.546327 2.535346 0.000000 3.563736 5.958187 1.493333 2.419711 2.540823 1.541301 2.947509 0.000000 4.296837 6.680562 1.484964 2.391973 2.546583 2.948578 1.542916 2.489987 0.000000 2.518801 3.558076 2.448661 1.374271 5.340100 4.574115 4.825291 3.273962 3.601641 0.000000 3.764469 3.695603 3.834210 2.500607 6.727095 5.988914 6.182989 4.577258 4.816597 1.529373 0.000000 1.391331 2.411805 3.044952 2.512797 5.684130 4.732509 5.229566 3.715886 4.309382 1.388995 2.397129 0.000000 3.698009 2.510647 4.846634 3.709104 7.709147 6.806215 7.187058 5.516558 5.962529 2.405589 1.528344 2.383099 0.000000 2.461222 1.281797 4.459915 3.694326 7.138021 6.133099 6.670808 5.072425 5.688573 2.344279 2.438764 1.459702 1.494043 0.000000 4.933886 3.080866 6.183981 4.989747 9.054489 8.136300 8.522677 6.822156 7.261437 3.735936 2.591330 3.689289 1.356633 2.525560 0.000000 5.801731 8.622928 3.916349 5.309281 1.105820 2.192102 2.190324 3.503763 3.506955 6.303634 7.736071 6.501994 8.637907 7.950327 9.991080 0.000000 5.942061 8.587233 3.349438 4.524654 1.110133 2.183358 2.184593 2.824729 2.836254 5.726014 6.983454 6.277784 8.106687 7.708066 9.420979 1.780555 0.000000 4.874366 7.434960 3.434006 4.577540 2.198313 1.106341 3.505208 2.172316 3.950413 5.333765 6.671278 5.463538 7.452490 6.787014 8.742421 2.555040 2.508440 0.000000 3.556750 6.330158 2.738140 4.021990 2.184844 1.105982 2.812057 2.161070 3.348099 4.582959 6.076141 4.425380 6.682904 5.796460 8.014310 2.514405 3.098082 1.787458 0.000000 4.353156 7.075549 2.747511 4.019567 2.181350 2.812741 1.106215 3.357818 2.163759 4.855242 6.287100 4.984516 7.097446 6.395600 8.433680 2.504304 3.096061 3.832972 2.637198 0.000000 5.834899 8.458848 3.430150 4.553543 2.199896 3.505784 1.106550 3.945371 2.172692 5.698725 6.965266 6.192855 8.041217 7.608186 9.351225 2.556263 2.508984 4.364018 3.836029 1.787357 0.000000 4.560279 6.737165 2.163187 2.742676 2.836136 2.192165 3.380624 1.121046 2.791575 3.768442 4.832842 4.484779 5.950545 5.751910 7.189927 3.848163 2.663257 2.493468 3.092962 4.061470 4.193664 0.000000 3.085237 5.242056 2.107549 2.609308 3.502243 2.187949 3.930568 1.103148 3.416231 3.010672 4.245488 3.216958 4.968362 4.441184 6.231068 4.349655 3.844933 2.535117 2.466668 4.150638 4.975964 1.804175 0.000000 4.396297 6.558447 2.104945 2.573750 3.508709 3.932924 2.192438 3.421419 1.103539 3.596003 4.678936 4.297744 5.781432 5.569546 7.027395 4.352907 3.856719 4.981258 4.141617 2.473208 2.538358 3.781210 4.205252 0.000000 5.186574 7.419653 2.159944 2.718948 2.843149 3.388521 2.187943 2.793983 1.123645 4.073519 5.073670 5.015943 6.389797 6.332756 7.631678 3.852596 2.676765 4.208393 4.059756 3.091606 2.481172 2.626503 3.780716 1.801697 0.000000 4.184780 5.623354 2.115666 1.033084 4.624789 4.267445 4.148862 2.857566 2.679521 2.072659 2.643678 3.389244 4.079926 4.389232 5.232438 5.714752 4.633976 4.987922 4.736548 4.636215 4.807374 2.764857 3.149610 2.878566 2.571165 0.000000 4.462314 4.408397 4.189319 2.820520 7.062701 6.541806 6.320680 5.156979 4.871518 2.187547 1.108296 3.150143 2.194044 3.201408 2.962982 8.085136 7.275541 7.312701 6.668319 6.455057 6.965395 5.346193 5.023450 4.524577 5.057191 2.771640 0.000000 4.462476 4.406752 4.178566 2.836608 6.931314 6.141472 6.572561 4.637018 5.180397 2.194791 1.108926 3.157990 2.192601 3.203910 2.957199 7.979255 7.040159 6.685152 6.381114 6.824565 7.352326 4.667489 4.254282 5.212405 5.236620 2.670424 1.786353 0.000000 5.851089 4.174275 6.706152 5.397618 9.597137 8.751207 9.045573 7.351782 7.685842 4.293526 2.897174 4.532397 2.155003 3.529045 1.095755 10.585260 9.860205 9.346129 8.740278 9.058834 9.812632 7.576783 6.825921 7.428570 7.919873 5.438672 3.017684 3.008215 0.000000 5.211646 2.827595 6.912994 5.827744 9.728303 8.735864 9.215459 7.512709 8.045522 4.500710 3.562849 4.143665 2.122353 2.759340 1.095918 10.609075 10.174976 9.319574 8.499704 9.022874 10.080478 7.974944 6.840274 7.804820 8.507074 6.180878 3.975303 3.971408 1.877688 0.000000 1.002425 2.284890 4.072826 4.108473 6.047255 4.981272 5.726005 4.490122 5.277938 3.255404 4.264030 1.913927 3.829036 2.386004 4.902104 6.603814 6.868385 5.624557 4.280856 5.168219 6.735365 5.486779 3.901107 5.320373 6.184852 5.089886 4.989572 4.989550 5.914611 4.965057 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4553604 0.2945477 0.2677121</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= 177 178 178 178 178 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 6843 LenP2D= 22814.</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= 182 RedAO= T EigKep= 7.22D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 177 178 178 178 178 MxSgAt= 31 MxSgA2= 31.</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">-687.422812784772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.357600897707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065211887065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.597358636562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239757738854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.653439705185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056081068623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.736668642162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083228936977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.743050389557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006381747395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745001066946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001950677389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745192986725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191919779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745210425876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017439150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745212035477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001609601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745186879847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025155629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745187077072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745187016702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745187149713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745187167729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745187168700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745187168794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.745187168797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-687.745187169</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">6.856934208327e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.654589143629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.256153808308e+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=141854943.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121260 IEndB=      121260 NGot=  2818572288 MDV=  2679781498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2679781498 LenY=  2679747933</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=  16653 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">-1.67175858e+00 -1.64310915e+00 -6.14088198e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020988525 0.003921499 0.007302497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047178024 0.074979816 0.003591803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017378537 0.009500103 0.000113702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009010530 -0.018843412 0.014166434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003044392 0.001150820 -0.001614878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002758000 0.002168037 -0.000504939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002730137 0.000712626 0.001018269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013691588 0.019689311 -0.017345891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010675857 0.011210983 0.014369923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002158489 -0.024160475 0.002029467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000604109 -0.005516819 0.001501923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032276491 0.019521189 -0.006495009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007915844 0.008083329 0.006550856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045939230 -0.054129347 0.000370560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014440441 -0.009981215 -0.007213625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005974644 0.003420399 -0.001261723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001740593 -0.006357733 -0.005068378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002080629 0.001532421 -0.006807000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002471397 0.004258762 0.003827572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002058138 0.003856205 0.004186031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004534276 -0.004990779 0.003178710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965024 -0.012581596 -0.006439339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008462324 -0.000590809 0.006806086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004704872 -0.000898683 0.004666445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000218540 -0.012643829 -0.009883084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005154143 -0.014087937 -0.005322367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387993 -0.009253879 0.002564540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002612478 -0.006857864 -0.005471157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172531 -0.007291922 -0.002703932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003914016 0.006419942 -0.000259253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013172962 0.017760857 0.000145754</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074979816</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014808736</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772176638612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236475865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059837253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236153499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000322365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236780131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000626632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236815436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236839919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236845245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236845353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236845367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772236845379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-687.772236845</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.844419654434e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.602237881848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230882135302e+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=141854943.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121260 IEndB=      121260 NGot=  2818572288 MDV=  2679781498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2679781498 LenY=  2679747933</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-18.775659 -18.728493 -14.060949 -14.035150 -9.963214 -9.960439 -9.946925 -9.932765 -9.927683 -9.924822 -9.918321 -9.901028 -9.899374 -9.897641 -9.897607 -0.960731 -0.931846 -0.910851 -0.811580 -0.764706 -0.713633 -0.692045 -0.677921 -0.633772 -0.595149 -0.576356 -0.569026 -0.520131 -0.512452 -0.489742 -0.479686 -0.460868 -0.427203 -0.425633 -0.415803 -0.411660 -0.386407 -0.384749 -0.380254 -0.376403 -0.359939 -0.351431 -0.346725 -0.344350 -0.314660 -0.313010 -0.305625 -0.295740 -0.291411 -0.287432 -0.286421 -0.269581 -0.227615 -0.194329 -0.192504 -0.164089 -0.078917 -0.010130 0.034947 0.060593 0.066601 0.082775 0.089764 0.095362 0.099431 0.105924 0.110297 0.119183 0.120448 0.134054 0.145871 0.148642 0.152149 0.156950 0.161499 0.178271 0.180840 0.185527 0.192494 0.195082 0.200099 0.205184 0.206996 0.211841 0.216974 0.222275 0.239457 0.250155 0.259817 0.262906 0.280796 0.292435 0.293229 0.308856 0.310875 0.317115 0.329436 0.337099 0.341369 0.351021 0.359078 0.364371 0.366120 0.397510 0.402730 0.416288 0.419484 0.431237 0.434847 0.441755 0.450613 0.455937 0.464773 0.472938 0.487652 0.491596 0.503457 0.520058 0.545919 0.556380 0.567468 0.601272 0.603843 0.618998 0.653400 0.695487 0.716224 0.738147 0.763101 0.770978 0.794669 0.812022 0.815834 0.829276 0.842195 0.852098 0.889862 0.906859 0.921357 0.939542 0.961885 0.976367 0.988284 1.002325 1.024542 1.028840 1.057170 1.076166 1.090062 1.093910 1.099833 1.126663 1.129198 1.148577 1.168891 1.178545 1.197654 1.204225 1.228882 1.248017 1.355322 1.400383 1.432247 1.473569 1.572761 1.721604 1.788243 22.307706 22.486551 22.488767 22.569886 22.592266 22.596209 22.638392 22.658093 22.664188 22.704115 22.733625 31.491136 31.545599 41.547021 41.577185</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">29.117076 29.118115 22.046016 22.048884 15.956089 15.954259 15.954131 15.957994 15.957900 15.956105 15.955002 15.957788 15.958480 15.955338 15.957623 2.485557 1.951252 2.687365 1.691330 1.579714 1.565179 1.446939 1.676419 1.622801 1.597122 1.517517 1.531035 1.561169 1.519930 1.348298 1.521863 1.697640 1.211818 1.167644 1.131724 1.026758 1.300909 1.221808 1.205891 1.219268 1.700046 1.202502 1.742572 1.413705 1.691051 1.142352 1.513585 2.238889 1.216251 1.344578 1.450309 1.830176 1.411884 1.771998 2.272271 1.941065 1.756801 1.649758 1.399147 1.732938 1.889294 2.036777 1.385270 1.090522 1.076763 1.240390 1.177010 0.975492 1.165502 1.571784 1.406914 1.579022 1.235494 1.489064 1.654842 1.407901 1.416309 1.339334 1.287464 1.323261 1.297510 1.532121 1.530309 1.166138 1.361484 1.455661 1.278698 2.405418 1.542118 1.235920 1.193122 1.690592 1.838880 1.890786 1.533682 1.866511 1.685690 1.508910 1.920275 2.051570 1.533726 1.421284 1.626804 1.782233 2.116173 2.089879 2.270328 1.699243 2.368178 1.850707 1.855749 2.881317 1.944631 2.222798 2.278102 2.450483 1.998154 2.141786 1.914233 2.993527 2.517051 1.906217 2.466338 1.987518 2.202793 1.963002 2.368982 2.603982 2.551835 2.807580 2.536131 2.424437 2.737317 2.546019 2.797216 2.768223 2.717959 3.033111 2.920512 2.993361 3.020855 2.965841 2.829135 2.937107 2.843006 2.972718 2.803845 2.655063 2.740897 2.617393 2.596718 2.659984 2.675286 2.788943 2.741091 2.720023 2.668256 2.751399 2.688942 2.760185 2.698551 2.872946 2.924024 4.048613 4.097347 5.119377 5.070710 57.411912 57.413220 57.403010 57.412674 57.414298 57.398576 57.395072 57.386986 57.372250 57.391756 57.387265 80.091141 80.049972 105.844556 105.842815</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.844419654434D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2803S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:46:06.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.390583 -0.211804 0.034974 -0.330563 -0.416355 -0.421672 -0.400442 -0.391529 -0.435230 0.302686 -0.666350 -0.083221 0.597847 -0.193444 -0.756211 0.225296 0.194953 0.201496 0.228193 0.226468 0.201858 0.180687 0.261267 0.248223 0.176398 0.261821 0.248578 0.245309 0.221950 0.269405 0.369995</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="51">-9.96044 -9.94693 -9.93276 -9.92768 -9.92482 -9.91832 -9.90103 -9.89937 -9.89764 -9.89761 -0.96073 -0.93185 -0.91085 -0.81158 -0.76471 -0.71363 -0.69205 -0.67792 -0.63377 -0.59515 -0.57636 -0.56903 -0.52013 -0.51245 -0.48974 -0.47969 -0.46087 -0.42720 -0.42563 -0.41580 -0.41166 -0.38641 -0.38475 -0.38025 -0.37640 -0.35994 -0.35143 -0.34673 -0.34435 -0.31466 -0.31301 -0.30562 -0.29574 -0.29141 -0.28743 -0.28642 -0.26958 -0.22762 -0.19433 -0.19250 -0.16409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.07892 -0.01013 0.03495 0.06059 0.06660 0.08277 0.08976 0.09536 0.09943 0.10592 0.11030 0.11918 0.12045 0.13405 0.14587 0.14864 0.15215 0.15695 0.16150 0.17827 0.18084 0.18553 0.19249 0.19508 0.20010 0.20518 0.20700 0.21184 0.21697 0.22227 0.23946 0.25015 0.25982 0.26291 0.28080 0.29243 0.29323 0.30886 0.31088 0.31711 0.32944 0.33710 0.34137 0.35102 0.35908 0.36437 0.36612 0.39751 0.40273 0.41629 0.41948 0.43124 0.43485 0.44176 0.45061 0.45594 0.46477 0.47294 0.48765 0.49160 0.50346 0.52006 0.54592 0.55638 0.56747 0.60127 0.60384 0.61900 0.65340 0.69549 0.71622 0.73815 0.76310 0.77098 0.79467 0.81202 0.81583 0.82928 0.84220 0.85210 0.88986 0.90686 0.92136 0.93954 0.96189 0.97637 0.98828 1.00232 1.02454 1.02884 1.05717 1.07617 1.09006 1.09391 1.09983 1.12666 1.12920 1.14858 1.16889 1.17854 1.19765 1.20422 1.22888 1.24802 1.35532 1.40038 1.43225 1.47357 1.57276 1.72160 1.78824 22.30771 22.48655 22.48877 22.56989 22.59227 22.59621 22.63839 22.65809 22.66419 22.70412 22.73362 31.49114 31.54560 41.54702 41.57718</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-18.77566 -18.72849 -14.06095 -14.03515 -9.96321 -9.96044 -9.94693 -9.93276 -9.92768 -9.92482 -9.91832 -9.90103 -9.89937 -9.89764 -9.89761 -0.96073 -0.93185 -0.91085 -0.81158 -0.76471 -0.71363 -0.69205 -0.67792 -0.63377 -0.59515 -0.57636 -0.56903 -0.52013 -0.51245 -0.48974 -0.47969 -0.46087 -0.42720 -0.42563 -0.41580 -0.41166 -0.38641 -0.38475 -0.38025 -0.37640 -0.35994 -0.35143 -0.34673 -0.34435 -0.31466 -0.31301 -0.30562 -0.29574 -0.29141 -0.28743 -0.28642 -0.26958 -0.22762 -0.19433 -0.19250 -0.16409 -0.07892 -0.01013 0.03495 0.06059 0.06660 0.08277 0.08976 0.09536 0.09943 0.10592 0.11030 0.11918 0.12045 0.13405 0.14587 0.14864 0.15215 0.15695 0.16150 0.17827 0.18084 0.18553 0.19249 0.19508 0.20010 0.20518 0.20700 0.21184 0.21697 0.22227 0.23946 0.25015 0.25982 0.26291 0.28080 0.29243 0.29323 0.30886 0.31088 0.31711 0.32944 0.33710 0.34137 0.35102 0.35908 0.36437 0.36612 0.39751 0.40273 0.41629 0.41948 0.43124 0.43485 0.44176 0.45061 0.45594 0.46477 0.47294 0.48765 0.49160 0.50346 0.52006 0.54592 0.55638 0.56747 0.60127 0.60384 0.61900 0.65340 0.69549 0.71622 0.73815 0.76310 0.77098 0.79467 0.81202 0.81583 0.82928 0.84220 0.85210 0.88986 0.90686 0.92136 0.93954 0.96189 0.97637 0.98828 1.00232 1.02454 1.02884 1.05717 1.07617 1.09006 1.09391 1.09983 1.12666 1.12920 1.14858 1.16889 1.17854 1.19765 1.20422 1.22888 1.24802 1.35532 1.40038 1.43225 1.47357 1.57276 1.72160 1.78824 22.30771 22.48655 22.48877 22.56989 22.59227 22.59621 22.63839 22.65809 22.66419 22.70412 22.73362 31.49114 31.54560 41.54702 41.57718</array>
                        <matrix cols="182"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="182">0.58057 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11596 0.02222 0.04567 0.01456 0.01234 0.00102 0.00141 -0.02147 -0.01849 0.00117 -0.00196 -0.00017 -0.01517 -0.00767 0.00807 0.00406 0.02057 -0.00959 0.00764 0.00692 0.00006 0.01388 0.00511 0.00652 0.00198 0.01568 0.00240 0.00699 -0.00244 0.00450 0.00011 -0.00600 0.04180 0.00442 0.00047 -0.00594 -0.00419 0.00060 0.00834 -0.00495 -0.00212 0.00020 -0.00040 0.01078 0.04598 0.03245 -0.00126 0.00370 -0.00163 -0.00484 -0.00613 -0.00946 -0.00502 0.00262 -0.00033 -0.00937 0.00371 -0.00323 -0.00313 -0.01052 0.00763 0.00064 -0.01253 0.00672 -0.00275 0.00228 0.00004 0.00078 0.00828 -0.01288 -0.01129 -0.00220 0.02435 -0.00592 0.00129 0.00146 0.00147 0.00121 0.00515 -0.00112 -0.00562 0.00950 -0.00236 -0.00195 -0.00120 -0.00631 0.00090 0.00064 -0.00792 0.00470 -0.00016 -0.00099 -0.00111 0.00064 -0.00729 0.00074 0.00805 0.00728 0.00060 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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">1.13232 0.85942 0.95021 0.89960 1.16113 0.98696 1.30206 0.38149 0.22867 0.51298 1.13254 0.85918 0.97268 0.86883 1.23936 1.09497 1.02978 0.40495 0.28421 0.38672 1.15948 0.83070 0.84248 0.78099 0.85995 1.09596 1.01557 0.03777 0.25107 0.12942 1.15915 0.83109 0.82190 0.75168 0.92103 0.97111 1.19749 0.07140 0.20872 0.44862 1.17430 0.81429 0.72383 0.61359 0.88549 0.90425 0.86548 0.15683 0.17638 0.08751 1.17428 0.81424 0.72444 0.62583 0.85900 0.88897 0.91551 0.06484 0.15255 0.17530 1.17429 0.81424 0.72457 0.62511 0.87927 0.89641 0.88554 0.10166 0.14729 0.13637 1.17437 0.81417 0.73491 0.62435 0.92300 0.90326 0.79582 0.14927 0.16747 0.08606 1.17435 0.81418 0.73453 0.62613 0.84455 0.87862 0.90222 0.08542 0.15103 0.17838 1.17439 0.81408 0.76499 0.27147 0.83947 0.91959 0.80193 -0.09909 -0.01130 0.19295 1.17421 0.81418 0.72048 0.69588 0.85601 0.90425 0.93599 0.14934 0.15769 0.25453 1.17429 0.81404 0.76035 0.28922 0.88753 0.82348 0.87148 0.14767 0.03089 0.22979 1.17445 0.81398 0.76259 0.33222 0.92535 0.87551 0.77039 -0.19469 -0.22983 0.19530 1.17452 0.81380 0.78100 0.34588 0.90083 0.87717 0.73363 0.22844 0.08743 0.20689 1.17439 0.81421 0.74966 0.66498 0.94231 0.94247 0.73623 0.14034 0.30582 0.26426 0.51492 0.26435 0.51311 0.29798 0.51310 0.28919 0.51028 0.26029 0.51115 0.26689 0.51320 0.28930 0.51127 0.31244 0.51519 0.24066 0.51483 0.24535 0.51059 0.32080 0.49380 0.24443 0.50683 0.24622 0.50740 0.25540 0.51320 0.26321 0.50807 0.23042 0.46842 0.16104</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.414835 -0.273225 -0.003388 -0.382184 -0.401954 -0.394962 -0.384740 -0.372671 -0.389399 0.331538 -0.662568 -0.028747 0.574720 -0.149575 -0.734674 0.220729 0.188913 0.197717 0.229434 0.221966 0.197495 0.176291 0.244150 0.239813 0.168613 0.261775 0.246942 0.237199 0.223586 0.261505 0.370537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.73341176e+00 -1.89052449e+00 -6.57279497e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.4059 -4.8052 -1.6706</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7300</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.9939 -85.2892 -89.5116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.4224 -1.3648 0.1751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0623 3.6424 -0.5800 -9.4224 -1.3648 0.1751</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.5624 -0.1802 23.2229 -2.2664 -38.7780 0.5937 -2.5478 3.7023 4.4652 0.3893</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4425.7139 -702.5822 -361.6647 -104.2712 -139.0105 37.1017 19.7662 -95.6388 1.3963 -900.5172 -824.1721 -182.7948 -9.6892 -40.1210 27.1922</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-687.7722368</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.476E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.252E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.2767563,2.7080003,-0.431244,-7.005317,-1.0147303,0.1301596</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7334118 -1.8905245 -0.6572795</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.52800141"
                        y3="1.79528135"
                        z3="0.37834976">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006877 -0.000009251 0.000002112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018419 -0.000020705 0.000006456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000982 0.000000892 -0.000000503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012320 -0.000005125 -0.000011292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003071 -0.000000378 -0.000013139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002070 -0.000004162 0.000003804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000414 0.000000079 -0.000009207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004154 0.000004910 -0.000004715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003194 -0.000002636 -0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020180 0.000001884 0.000008362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007568 -0.000008309 0.000019813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023211 0.000008969 0.000002876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002126 0.000016655 0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000026850 0.000024291 0.000014188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002133 -0.000002808 0.000009036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000639 0.000001737 -0.000006722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000248 0.000001191 -0.000008327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005156 0.000002214 -0.000007608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000878 0.000000896 -0.000002294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003742 -0.000001388 -0.000003770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002910 -0.000004586 -0.000009158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002541 0.000001058 -0.000005890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004164 0.000003894 0.000000805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002760 -0.000003227 -0.000004269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000758 -0.000003732 -0.000011003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000142 -0.000000071 0.000003632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001755 -0.000004314 -0.000003718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002677 0.000006984 -0.000002763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002123 -0.000000790 0.000011560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002307 -0.000001681 0.000015460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001060 -0.000002492 0.000008009</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.37259862"
                        y3="1.76824213"
                        z3="0.41465192"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.60693928"
                        y3="-0.3638298"
                        z3="-0.07805251"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.44697337"
                        y3="-1.1839978"
                        z3="-0.15829207"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.38299889"
                        y3="0.44949801"
                        z3="-0.47125259"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.22177844"
                        y3="1.1038814"
                        z3="-1.25434167"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.87349101"
                        y3="-0.08921098"
                        z3="0.88570054"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04989488"
                        y3="0.11666744"
                        z3="-1.42079446"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6797537"
                        y3="-1.04669076"
                        z3="0.68868671"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.82275011"
                        y3="-0.6675111"
                        z3="-0.05998496"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01625794"
                        y3="-1.60994784"
                        z3="-0.22225827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25979517"
                        y3="0.62710511"
                        z3="0.18955037"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22805228"
                        y3="-0.69711621"
                        z3="-0.0375228"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.71816283"
                        y3="0.68451177"
                        z3="0.21403637"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.54013699"
                        y3="-1.0383592"
                        z3="-0.0869264"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.199402"
                        y3="1.17807571"
                        z3="-0.31157315"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.80697119"
                        y3="-0.38579141"
                        z3="-1.06701615"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.55933056"
                        y3="1.43855661"
                        z3="-2.25336177"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8533593"
                        y3="1.99160549"
                        z3="-0.70715798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5426326"
                        y3="0.75582713"
                        z3="1.518279"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.67821087"
                        y3="-0.62144464"
                        z3="1.42755556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.36503644"
                        y3="-0.74245573"
                        z3="-2.06835632"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.18846636"
                        y3="0.61454414"
                        z3="-1.89723542"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.25894175"
                        y3="-1.3532795"
                        z3="1.66168205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.03039948"
                        y3="-1.97149967"
                        z3="0.15543854"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.55544118"
                        y3="-2.14591858"
                        z3="-0.51913289"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9926632"
                        y3="-2.41681868"
                        z3="0.53716423"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.02095058"
                        y3="-2.09459826"
                        z3="-1.21965974"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.87717355"
                        y3="-2.06369608"
                        z3="-0.27605263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.30385115"
                        y3="-0.26772059"
                        z3="0.06764916"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.21462748"
                        y3="2.51169054"
                        z3="0.52032756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16N2O2)]</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="0.5280"
                        y3="1.79528"
                        z3="0.37835"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3726"
                        y3="1.76824"
                        z3="0.41465"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.60694"
                        y3="-0.36383"
                        z3="-0.07805"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.44697"
                        y3="-1.1840"
                        z3="-0.15829"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.3830"
                        y3="0.4495"
                        z3="-0.47125"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.22178"
                        y3="1.10388"
                        z3="-1.25434"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.87349"
                        y3="-0.08921"
                        z3="0.8857"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04989"
                        y3="0.11667"
                        z3="-1.42079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.67975"
                        y3="-1.04669"
                        z3="0.68869"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.82275"
                        y3="-0.66751"
                        z3="-0.05999"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01626"
                        y3="-1.60995"
                        z3="-0.22226"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25979"
                        y3="0.62711"
                        z3="0.18955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22805"
                        y3="-0.69712"
                        z3="-0.03752"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.71816"
                        y3="0.68451"
                        z3="0.21404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.54014"
                        y3="-1.03836"
                        z3="-0.08693"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.1994"
                        y3="1.17808"
                        z3="-0.31157"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.80697"
                        y3="-0.38579"
                        z3="-1.06702"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.55933"
                        y3="1.43856"
                        z3="-2.25336"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.85336"
                        y3="1.99161"
                        z3="-0.70716"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.54263"
                        y3="0.75583"
                        z3="1.51828"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.67821"
                        y3="-0.62145"
                        z3="1.42756"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.36504"
                        y3="-0.74246"
                        z3="-2.06836"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.18847"
                        y3="0.61454"
                        z3="-1.89724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.25894"
                        y3="-1.35328"
                        z3="1.66168"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.0304"
                        y3="-1.9715"
                        z3="0.15544"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.55544"
                        y3="-2.14592"
                        z3="-0.51913"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.99266"
                        y3="-2.41682"
                        z3="0.53716"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.02095"
                        y3="-2.0946"
                        z3="-1.21966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.87717"
                        y3="-2.0637"
                        z3="-0.27605"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.30385"
                        y3="-0.26772"
                        z3="0.06765"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.21463"
                        y3="2.51169"
                        z3="0.52033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/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-1485.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=000115878-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000115878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000224 0.000039 0.087995 0.030901</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.171318e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">999.1415397356</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.528001"
                                 y3="1.795281"
                                 z3="0.37835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.372599"
                                 y3="1.768242"
                                 z3="0.414652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.606939"
                                 y3="-0.36383"
                                 z3="-0.078053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.446973"
                                 y3="-1.183998"
                                 z3="-0.158292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.382999"
                                 y3="0.449498"
                                 z3="-0.471253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.221778"
                                 y3="1.103881"
                                 z3="-1.254342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.873491"
                                 y3="-0.089211"
                                 z3="0.885701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.049895"
                                 y3="0.116667"
                                 z3="-1.420794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.679754"
                                 y3="-1.046691"
                                 z3="0.688687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.82275"
                                 y3="-0.667511"
                                 z3="-0.059985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.016258"
                                 y3="-1.609948"
                                 z3="-0.222258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.259795"
                                 y3="0.627105"
                                 z3="0.18955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.228052"
                                 y3="-0.697116"
                                 z3="-0.037523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.718163"
                                 y3="0.684512"
                                 z3="0.214036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.540137"
                                 y3="-1.038359"
                                 z3="-0.086926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.199402"
                                 y3="1.178076"
                                 z3="-0.311573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.806971"
                                 y3="-0.385791"
                                 z3="-1.067016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.559331"
                                 y3="1.438557"
                                 z3="-2.253362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.853359"
                                 y3="1.991605"
                                 z3="-0.707158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.542633"
                                 y3="0.755827"
                                 z3="1.518279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.678211"
                                 y3="-0.621445"
                                 z3="1.427556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.365036"
                                 y3="-0.742456"
                                 z3="-2.068356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.188466"
                                 y3="0.614544"
                                 z3="-1.897235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.258942"
                                 y3="-1.353279"
                                 z3="1.661682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.030399"
                                 y3="-1.9715"
                                 z3="0.155439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.555441"
                                 y3="-2.145919"
                                 z3="-0.519133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.992663"
                                 y3="-2.416819"
                                 z3="0.537164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.020951"
                                 y3="-2.094598"
                                 z3="-1.21966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.877174"
                                 y3="-2.063696"
                                 z3="-0.276053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.303851"
                                 y3="-0.267721"
                                 z3="0.067649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.214627"
                                 y3="2.511691"
                                 z3="0.520328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.844958 0.000000 3.070510 5.439144 0.000000 3.180356 4.861390 1.422897 0.000000 5.162449 7.916642 2.919352 4.273003 0.000000 4.147838 6.834671 2.479019 3.759689 1.545924 0.000000 4.814753 7.495188 2.478204 3.745598 1.546328 2.535347 0.000000 3.563736 5.958188 1.493332 2.419711 2.540822 1.541301 2.947509 0.000000 4.296837 6.680563 1.484965 2.391974 2.546583 2.948578 1.542916 2.489987 0.000000 2.518801 3.558076 2.448660 1.374271 5.340100 4.574115 4.825291 3.273962 3.601642 0.000000 3.764469 3.695603 3.834209 2.500606 6.727095 5.988914 6.182989 4.577258 4.816597 1.529373 0.000000 1.391331 2.411805 3.044951 2.512796 5.684130 4.732508 5.229566 3.715885 4.309382 1.388995 2.397129 0.000000 3.698009 2.510647 4.846634 3.709103 7.709147 6.806214 7.187058 5.516557 5.962529 2.405589 1.528344 2.383099 0.000000 2.461223 1.281797 4.459915 3.694326 7.138022 6.133099 6.670808 5.072425 5.688573 2.344279 2.438764 1.459703 1.494043 0.000000 4.933886 3.080866 6.183980 4.989746 9.054490 8.136300 8.522677 6.822156 7.261437 3.735936 2.591331 3.689289 1.356634 2.525560 0.000000 5.801731 8.622929 3.916350 5.309282 1.105820 2.192103 2.190324 3.503763 3.506955 6.303634 7.736072 6.501993 8.637907 7.950327 9.991080 0.000000 5.942061 8.587233 3.349438 4.524654 1.110132 2.183358 2.184593 2.824728 2.836254 5.726014 6.983454 6.277784 8.106687 7.708066 9.420979 1.780555 0.000000 4.874366 7.434961 3.434007 4.577541 2.198313 1.106341 3.505209 2.172317 3.950413 5.333766 6.671279 5.463538 7.452490 6.787015 8.742422 2.555040 2.508439 0.000000 3.556749 6.330158 2.738140 4.021990 2.184844 1.105982 2.812057 2.161070 3.348099 4.582958 6.076140 4.425379 6.682903 5.796460 8.014309 2.514405 3.098082 1.787458 0.000000 4.353156 7.075550 2.747511 4.019567 2.181351 2.812742 1.106215 3.357818 2.163759 4.855242 6.287100 4.984517 7.097446 6.395600 8.433680 2.504304 3.096061 3.832972 2.637198 0.000000 5.834899 8.458849 3.430151 4.553543 2.199897 3.505784 1.106551 3.945371 2.172692 5.698725 6.965267 6.192855 8.041217 7.608187 9.351225 2.556264 2.508984 4.364019 3.836029 1.787357 0.000000 4.560279 6.737165 2.163186 2.742676 2.836136 2.192165 3.380624 1.121045 2.791575 3.768441 4.832842 4.484778 5.950544 5.751910 7.189926 3.848163 2.663257 2.493469 3.092961 4.061470 4.193665 0.000000 3.085237 5.242056 2.107548 2.609308 3.502243 2.187949 3.930568 1.103149 3.416231 3.010671 4.245488 3.216957 4.968361 4.441184 6.231067 4.349655 3.844933 2.535118 2.466668 4.150638 4.975965 1.804175 0.000000 4.396296 6.558447 2.104945 2.573751 3.508708 3.932923 2.192438 3.421418 1.103539 3.596003 4.678936 4.297744 5.781432 5.569546 7.027395 4.352907 3.856719 4.981258 4.141616 2.473207 2.538357 3.781209 4.205251 0.000000 5.186573 7.419653 2.159944 2.718948 2.843150 3.388521 2.187944 2.793983 1.123645 4.073518 5.073669 5.015942 6.389796 6.332756 7.631678 3.852597 2.676766 4.208394 4.059756 3.091606 2.481172 2.626504 3.780716 1.801697 0.000000 4.184780 5.623354 2.115666 1.033084 4.624790 4.267445 4.148863 2.857566 2.679522 2.072660 2.643678 3.389244 4.079926 4.389232 5.232438 5.714753 4.633976 4.987923 4.736548 4.636215 4.807375 2.764857 3.149610 2.878567 2.571164 0.000000 4.462314 4.408397 4.189319 2.820520 7.062701 6.541805 6.320680 5.156978 4.871518 2.187547 1.108296 3.150144 2.194044 3.201408 2.962982 8.085136 7.275541 7.312701 6.668318 6.455058 6.965395 5.346192 5.023449 4.524578 5.057190 2.771639 0.000000 4.462476 4.406752 4.178566 2.836608 6.931314 6.141472 6.572562 4.637018 5.180398 2.194791 1.108927 3.157990 2.192600 3.203910 2.957199 7.979255 7.040159 6.685153 6.381114 6.824566 7.352326 4.667489 4.254282 5.212405 5.236620 2.670425 1.786353 0.000000 5.851090 4.174275 6.706152 5.397618 9.597138 8.751207 9.045574 7.351782 7.685843 4.293527 2.897175 4.532397 2.155004 3.529046 1.095755 10.585260 9.860205 9.346130 8.740278 9.058835 9.812632 7.576782 6.825920 7.428571 7.919873 5.438672 3.017685 3.008215 0.000000 5.211646 2.827595 6.912994 5.827743 9.728303 8.735863 9.215459 7.512709 8.045522 4.500710 3.562848 4.143665 2.122353 2.759340 1.095918 10.609075 10.174976 9.319575 8.499703 9.022874 10.080478 7.974943 6.840273 7.804820 8.507073 6.180877 3.975303 3.971407 1.877688 0.000000 1.002425 2.284891 4.072826 4.108474 6.047255 4.981272 5.726005 4.490122 5.277938 3.255404 4.264030 1.913928 3.829036 2.386005 4.902105 6.603814 6.868384 5.624558 4.280855 5.168219 6.735365 5.486779 3.901107 5.320373 6.184852 5.089887 4.989573 4.989551 5.914612 4.965058 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.598656"
                                 y3="1.825521"
                                 z3="-0.413881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.441284"
                                 y3="1.881807"
                                 z3="-0.31347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.490811"
                                 y3="-0.399415"
                                 z3="-0.07948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.312238"
                                 y3="-1.186177"
                                 z3="0.049383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.30537"
                                 y3="0.328616"
                                 z3="0.186691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.202837"
                                 y3="1.008658"
                                 z3="1.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.715785"
                                 y3="-0.181308"
                                 z3="-1.148786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.011545"
                                 y3="0.054408"
                                 z3="1.244499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.505017"
                                 y3="-1.105508"
                                 z3="-0.902851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.944885"
                                 y3="-0.631921"
                                 z3="0.016777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.156642"
                                 y3="-1.540742"
                                 z3="0.228131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.354845"
                                 y3="0.677337"
                                 z3="-0.200209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.348327"
                                 y3="-0.591148"
                                 z3="0.109847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.810374"
                                 y3="0.777489"
                                 z3="-0.153981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.666073"
                                 y3="-0.894467"
                                 z3="0.219381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.134411"
                                 y3="1.03465"
                                 z3="-0.005777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.732446"
                                 y3="-0.524641"
                                 z3="0.7541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.59757"
                                 y3="1.323266"
                                 z3="2.014879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.835103"
                                 y3="1.912215"
                                 z3="0.509293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.380202"
                                 y3="0.679349"
                                 z3="-1.757362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.477542"
                                 y3="-0.731294"
                                 z3="-1.733333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.331735"
                                 y3="-0.82002"
                                 z3="1.868676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.189021"
                                 y3="0.572367"
                                 z3="1.766142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.029234"
                                 y3="-1.389876"
                                 z3="-1.857086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.85324"
                                 y3="-2.045475"
                                 z3="-0.39513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.409319"
                                 y3="-2.154439"
                                 z3="0.396237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.193315"
                                 y3="-2.340266"
                                 z3="-0.538509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.12795"
                                 y3="-2.035074"
                                 z3="1.220366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.023886"
                                 y3="-1.911393"
                                 z3="0.415619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.413155"
                                 y3="-0.100369"
                                 z3="0.108424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.269775"
                                 y3="2.563042"
                                 z3="-0.516436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4553604 0.2945477 0.2677121</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= 7503 NPrTT= 38038 LenC2= 6843 LenP2D= 22814.</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= 182 RedAO= T EigKep= 7.22D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 177 178 178 178 178 MxSgAt= 31 MxSgA2= 31.</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">-687.446732444664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.733303504673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.713428939991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.431430833650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.698127328977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.730685168252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299254334602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.746841867734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016156699481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.770881921031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024040053297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772119701055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001237780024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772165406543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045705488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772178030931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012624388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195304828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017273897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772194196063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001108765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195834683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001638620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195738431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195863915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195875507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195875888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195875945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.772195875963</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">-687.772195876</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">6.844421841950e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.602238174894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230882255087e+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=141855247.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121564 IEndB=      121564 NGot=  2818572288 MDV=  2679781194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2679781194 LenY=  2679747629</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=  16653 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 2818571792 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=141742846.</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= 16653 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 7.82D+02 2.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 2.85D+02 2.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 1.00D+00 9.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 3.41D-04 1.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 4.41D-08 2.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 4.01D-12 1.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 9.08D-16 2.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 433 with 96 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 155.75 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">232.986 -3.123 141.775 -2.960 -5.924 92.495</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">445.374 -65.257 317.288 -1.190 -26.139 148.178</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">PT1376.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:48:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.77566 -18.72849 -14.06095 -14.03514 -9.96320 -9.96044 -9.94692 -9.93276 -9.92768 -9.92482 -9.91832 -9.90102 -9.89937 -9.89764 -9.89760 -0.96073 -0.93184 -0.91085 -0.81158 -0.76470 -0.71363 -0.69205 -0.67792 -0.63377 -0.59515 -0.57636 -0.56902 -0.52013 -0.51245 -0.48974 -0.47968 -0.46087 -0.42720 -0.42563 -0.41580 -0.41166 -0.38641 -0.38475 -0.38025 -0.37640 -0.35994 -0.35144 -0.34672 -0.34435 -0.31466 -0.31301 -0.30562 -0.29574 -0.29141 -0.28743 -0.28642 -0.26958 -0.22762 -0.19433 -0.19250 -0.16409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.07892 -0.01013 0.03495 0.06060 0.06661 0.08278 0.08977 0.09536 0.09943 0.10593 0.11030 0.11920 0.12045 0.13406 0.14588 0.14864 0.15216 0.15695 0.16150 0.17827 0.18084 0.18553 0.19249 0.19509 0.20010 0.20518 0.20700 0.21184 0.21698 0.22228 0.23947 0.25016 0.25983 0.26292 0.28080 0.29244 0.29323 0.30886 0.31088 0.31713 0.32945 0.33712 0.34137 0.35102 0.35909 0.36438 0.36615 0.39753 0.40274 0.41631 0.41947 0.43129 0.43486 0.44177 0.45061 0.45594 0.46479 0.47294 0.48765 0.49160 0.50345 0.52006 0.54593 0.55639 0.56748 0.60129 0.60385 0.61902 0.65342 0.69550 0.71622 0.73819 0.76311 0.77098 0.79467 0.81203 0.81583 0.82928 0.84220 0.85212 0.88986 0.90686 0.92136 0.93954 0.96189 0.97636 0.98827 1.00232 1.02454 1.02883 1.05717 1.07616 1.09007 1.09391 1.09983 1.12666 1.12919 1.14858 1.16890 1.17855 1.19765 1.20422 1.22888 1.24801 1.35533 1.40038 1.43225 1.47359 1.57279 1.72161 1.78825 22.30771 22.48656 22.48877 22.56989 22.59227 22.59621 22.63839 22.65810 22.66419 22.70411 22.73363 31.49114 31.54560 41.54702 41.57719</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.414838 -0.273228 -0.003345 -0.382251 -0.401988 -0.394890 -0.384753 -0.372665 -0.389325 0.331709 -0.662610 -0.028785 0.574669 -0.149558 -0.734645 0.220729 0.188915 0.197705 0.229406 0.221941 0.197485 0.176271 0.244141 0.239818 0.168581 0.261763 0.246929 0.237189 0.223588 0.261499 0.370544</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.044294 -0.273228 -0.003345 -0.120489 0.007656 0.032221 0.034673 0.047747 0.019074 0.331709 -0.178491 -0.028785 0.574669 -0.149558 -0.249558</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.70608522e+00 -1.94687513e+00 5.56745234e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32985994e+02 -3.12287129e+00 1.41775373e+02 -2.95959998e+00 -5.92398091e+00 9.24952306e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-25.3650 -16.8745 -6.6246 0.0002 0.0003 0.0004 9.9269 30.2944 45.9803</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">-18.9507 29.4609 45.7216 110.7478 121.0862 151.5344 218.6120 227.3212 258.0566 273.7575 275.1560 298.4818 349.1099 367.5728 420.6693 437.3434 448.9588 504.0069 524.2649 539.6656 540.2892 574.0268 591.9487 649.2577 662.3537 687.4662 766.5726 777.5608 798.7427 850.0937 857.9564 907.6506 911.9997 945.1843 958.4370 975.9471 980.3589 1002.9084 1043.1416 1072.4201 1084.7836 1098.6783 1115.1804 1140.2395 1148.1954 1154.1443 1194.5126 1227.7556 1236.2399 1258.7671 1263.6723 1274.8911 1279.5853 1326.7528 1338.8978 1345.8146 1348.1985 1352.1430 1361.9116 1371.3850 1418.7766 1450.0272 1450.3701 1458.2097 1461.5921 1464.8279 1475.6676 1515.5096 1561.4636 1664.4396 1710.5711 2822.3005 2851.0002 2966.2478 2968.1171 2995.6125 2997.9177 3011.3626 3040.7961 3054.2479 3058.8981 3062.0395 3067.5334 3094.7174 3202.8097 3340.1247 3379.3055</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.3952 4.5984 4.3636 3.4030 6.2436 3.2844 1.8567 3.4201 5.4110 3.3912 3.1276 2.8938 2.6156 1.7626 4.4037 2.6554 3.0963 2.1823 2.4415 2.2079 4.0556 1.3308 2.6955 1.5680 4.4254 6.1932 3.8611 2.3496 1.4563 2.8681 1.3906 2.2749 2.1644 1.4240 1.3190 2.6754 1.7550 2.6210 2.0735 1.5887 2.5154 3.6665 2.5116 1.1087 1.3395 2.2863 3.2144 1.6574 2.0409 1.3038 1.2267 1.5450 1.7896 1.2782 1.4345 1.4954 1.5573 2.1829 1.4970 2.1784 1.2048 1.0875 1.0876 1.0915 1.0861 1.0989 1.1126 1.7407 11.0655 6.4162 7.9612 1.0708 1.0700 1.0587 1.0641 1.0613 1.0607 1.1009 1.0958 1.0917 1.0992 1.0935 1.1005 1.0611 1.1152 1.0751 1.0636</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0007 0.0024 0.0054 0.0246 0.0539 0.0444 0.0523 0.1041 0.2123 0.1497 0.1395 0.1519 0.1878 0.1403 0.4591 0.2992 0.3677 0.3266 0.3954 0.3789 0.6975 0.2584 0.5565 0.3894 1.1439 1.7245 1.3368 0.8370 0.5474 1.2212 0.6031 1.1042 1.0607 0.7495 0.7139 1.5014 0.9938 1.5532 1.3294 1.0765 1.7440 2.6076 1.8403 0.8493 1.0404 1.7943 2.7023 1.4720 1.8377 1.2172 1.1542 1.4795 1.7264 1.3256 1.5152 1.5958 1.6677 2.3515 1.6360 2.4138 1.4288 1.3472 1.3480 1.3675 1.3670 1.3893 1.4275 2.3555 15.8959 10.4728 13.7250 5.0254 5.1244 5.4882 5.5232 5.6111 5.6169 5.8821 5.9697 6.0001 6.0600 6.0410 6.1013 5.9877 6.7402 7.0671 7.1560</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0745 0.3513 1.8312 0.0161 1.5569 0.4101 2.4765 0.3750 21.1760 3.8175 2.3492 2.8492 7.4701 1.6962 0.3268 10.7314 0.2805 113.9464 2.3783 23.8795 2.9339 150.8690 1.4486 6.8963 1.6062 11.3536 15.1453 11.0518 0.4558 10.7779 4.4100 11.8741 10.0919 34.0865 5.5768 22.5329 35.5829 8.4995 17.7778 9.4637 7.4601 147.6758 3.5183 1.6415 4.5189 13.0043 17.1932 20.5551 4.6291 1.1731 12.4993 4.4621 24.8678 3.6842 4.4694 4.7914 22.6749 115.6310 18.2105 83.8419 12.5973 4.0848 8.6616 8.6889 12.6398 9.1456 8.5990 93.5304 486.5721 73.8289 269.4071 91.7853 127.0459 39.1433 46.2173 30.3593 31.2766 15.9844 64.7305 51.3554 3.6177 14.7139 66.7798 5.0876 4.8505 101.4598 27.4531</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 7 7 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</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="3.372599"
                        y3="1.768242"
                        z3="0.414652"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.606939"
                        y3="-0.36383"
                        z3="-0.078053"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.446973"
                        y3="-1.183998"
                        z3="-0.158292"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.382999"
                        y3="0.449498"
                        z3="-0.471253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.221778"
                        y3="1.103881"
                        z3="-1.254342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.873491"
                        y3="-0.089211"
                        z3="0.885701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.049895"
                        y3="0.116667"
                        z3="-1.420794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.679754"
                        y3="-1.046691"
                        z3="0.688687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.82275"
                        y3="-0.667511"
                        z3="-0.059985"/>
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                        id="a11"
                        x3="2.016258"
                        y3="-1.609948"
                        z3="-0.222258"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.259795"
                        y3="0.627105"
                        z3="0.18955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.228052"
                        y3="-0.697116"
                        z3="-0.037523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.718163"
                        y3="0.684512"
                        z3="0.214036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.540137"
                        y3="-1.038359"
                        z3="-0.086926"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.199402"
                        y3="1.178076"
                        z3="-0.311573"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.806971"
                        y3="-0.385791"
                        z3="-1.067016"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.559331"
                        y3="1.438557"
                        z3="-2.253362"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.853359"
                        y3="1.991605"
                        z3="-0.707158"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.542633"
                        y3="0.755827"
                        z3="1.518279"/>
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                        id="a21"
                        x3="-4.678211"
                        y3="-0.621445"
                        z3="1.427556"/>
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                        id="a22"
                        x3="-2.365036"
                        y3="-0.742456"
                        z3="-2.068356"/>
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                        id="a23"
                        x3="-1.188466"
                        y3="0.614544"
                        z3="-1.897235"/>
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                        id="a24"
                        x3="-2.258942"
                        y3="-1.353279"
                        z3="1.661682"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.030399"
                        y3="-1.9715"
                        z3="0.155439"/>
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                        id="a26"
                        x3="-0.555441"
                        y3="-2.145919"
                        z3="-0.519133"/>
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                        id="a27"
                        x3="1.992663"
                        y3="-2.416819"
                        z3="0.537164"/>
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                        id="a28"
                        x3="2.020951"
                        y3="-2.094598"
                        z3="-1.21966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.877174"
                        y3="-2.063696"
                        z3="-0.276053"/>
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                        id="a30"
                        x3="5.303851"
                        y3="-0.267721"
                        z3="0.067649"/>
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                        id="a31"
                        x3="1.214627"
                        y3="2.511691"
                        z3="0.520328"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N2O2/c1-8-7-9(11(15)10(8)14)12-13-5-3-2-4-6-13/h12,15H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,5,6,7,8,9,11,13,10,14,12,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s10;s1s10;s11;s2s12s13;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
