<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249855</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.24276"
                        y3="-0.63669"
                        z3="-2.18659"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.08084"
                        y3="2.32246"
                        z3="1.26945"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66583"
                        y3="0.4526"
                        z3="1.15095"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.89952"
                        y3="1.00417"
                        z3="-0.68128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.21705"
                        y3="-0.46855"
                        z3="-0.27977"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.27464"
                        y3="-0.5574"
                        z3="0.12383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64733"
                        y3="0.92464"
                        z3="-0.78687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.19359"
                        y3="-0.8092"
                        z3="0.86645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.15734"
                        y3="1.0203"
                        z3="-0.50987"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.48367"
                        y3="-0.0163"
                        z3="0.58303"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64758"
                        y3="-1.98351"
                        z3="0.57799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1621"
                        y3="-0.13783"
                        z3="-1.09542"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.59959"
                        y3="1.38677"
                        z3="0.67652"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.14168"
                        y3="-2.18371"
                        z3="0.80142"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.37253"
                        y3="-1.20363"
                        z3="-1.11133"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1116"
                        y3="1.73307"
                        z3="-0.25889"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.42019"
                        y3="1.04991"
                        z3="-1.85879"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.39052"
                        y3="-1.89285"
                        z3="0.9131"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.78128"
                        y3="-0.52586"
                        z3="1.84929"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.43822"
                        y3="2.03871"
                        z3="-0.19382"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7358"
                        y3="0.81176"
                        z3="-1.42693"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2930"
                        y3="-0.68898"
                        z3="0.25106"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.84983"
                        y3="0.47621"
                        z3="1.49943"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.09703"
                        y3="-2.2242"
                        z3="1.50998"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.28764"
                        y3="-2.70589"
                        z3="-0.18557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.17917"
                        y3="0.53897"
                        z3="2.02985"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.58033"
                        y3="1.4963"
                        z3="-1.25158"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.55113"
                        y3="-1.45969"
                        z3="1.51753"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.7145"
                        y3="-2.08749"
                        z3="-0.13001"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3474"
                        y3="-3.18493"
                        z3="1.20015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C10H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H16N2O2/c1-2-10(7-5-3-4-6-7)8(13)11-9(14)12-10/h7,11-12H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,10,7,8,5,12,13,6,4,3,1,2/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s11;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;/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-28722.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=000249855.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249855</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 14 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="30">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 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="30">0 0 2 2 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 13 6 13 26 12 13 27 6 7 8 15 11 12 9 16 17 10 18 19 10 20 21 22 23 14 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2025 1.2078 1.4927 1.4034 1.0084 1.4211 1.4422 1.0153 1.5479 1.5438 1.5439 1.1207 1.5424 1.5653 1.5382 1.1042 1.1029 1.5406 1.1024 1.1028 1.5412 1.1027 1.1041 1.1035 1.1029 1.5239 1.1089 1.111 1.0976 1.0977 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 13 12 12 13 6 6 6 7 7 8 3 3 3 5 5 11 5 5 5 9 9 16 5 5 5 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 6 6 6 14 14 24 1 1 4 2 2 3 11 11 11 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">13 26 26 13 27 27 7 8 15 8 15 15 5 11 12 11 12 12 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 4 6 6 3 4 4 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">113.0879 122.0886 123.9696 112.3117 125.0123 122.6613 113.9567 113.7862 106.8291 105.4681 108.0303 108.5667 113.1502 111.0772 101.8895 111.2756 109.141 109.8822 105.6991 111.6187 111.3691 110.1594 111.7242 106.3584 106.2326 111.1807 111.622 111.354 110.1695 106.3575 107.0804 111.0455 110.6706 111.3457 110.5487 106.2028 107.4165 110.841 110.7923 110.607 111.0472 106.1813 113.6839 109.154 108.6905 109.5744 109.4495 106.0 124.2648 129.3189 106.4157 127.94 125.7932 106.2629 112.0089 112.0673 110.916 107.5256 107.1526 106.889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">13 13 13 26 26 26 6 6 26 26 13 13 27 27 12 12 27 27 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 5 5 5 12 12 12 3 3 5 5 11 11 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">6 6 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 11 12 5 11 12 2 4 2 4 1 6 1 6 2 3 2 3 3 11 12 3 11 12 3 11 12 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 14 24 25 14 24 25 14 24 25 1 4 1 4 1 4 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">115.2396 -118.7653 -1.7899 -54.5685 71.4266 -171.598 -178.8698 1.8281 -9.284 171.4139 -179.761 -0.0335 1.6075 -178.6649 179.6064 -1.0722 -1.7251 177.5964 -55.8914 178.2195 56.7886 65.0911 -60.798 177.7711 -175.1168 58.9941 -62.4369 154.3092 34.5428 -84.1678 28.7962 -90.9701 150.3192 -87.1489 153.0847 34.3741 -151.4548 87.2439 -31.3425 -25.8363 -147.1376 94.276 89.7413 -31.56 -150.1464 61.0668 -61.5921 -176.7769 -171.904 65.4371 -49.7477 -50.9064 -173.5653 71.2498 -179.2514 1.0396 60.8578 -118.8512 -61.4152 118.8758 -20.7842 -142.5355 99.7724 99.9375 -21.8138 -139.5059 -142.0776 96.1711 -21.521 13.0499 -107.8882 134.4981 134.24 13.3019 -104.3118 -108.0009 131.0611 13.4473 4.8055 125.8908 -116.4829 126.368 -112.5467 5.0796 -115.8286 5.2567 122.883 -55.7268 65.2265 -175.3979 66.7006 -172.3461 -52.9705 -177.4623 -56.509 62.8665</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 34272 LenC2= 6448 LenP2D= 22197.</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= 172 RedAO= T EigKep= 1.19D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 27 out of a maximum of 180</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="84">0.00039 0.00238 0.00301 0.00385 0.00445 0.00533 0.00589 0.01263 0.01280 0.01965 0.02028 0.02543 0.03465 0.03771 0.04063 0.04157 0.04270 0.04458 0.04691 0.04774 0.04828 0.05032 0.05411 0.05482 0.05493 0.05646 0.05651 0.06180 0.06524 0.06775 0.06835 0.07174 0.07321 0.08000 0.08660 0.08949 0.09698 0.11167 0.12441 0.12967 0.14460 0.15137 0.15851 0.15964 0.16082 0.16095 0.18548 0.18843 0.20606 0.21991 0.23383 0.24466 0.25168 0.25707 0.26493 0.27387 0.27672 0.28113 0.28698 0.28797 0.29691 0.30606 0.31539 0.31895 0.32503 0.32767 0.33217 0.33294 0.33317 0.33388 0.33423 0.33445 0.33486 0.33951 0.33999 0.34049 0.34200 0.36584 0.41667 0.44632 0.45181 0.46416 0.84629 1.02186</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.52727065D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00277096 0.00000693 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000991 0.00000835 0.00000835</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">2.37075 2.37002 2.79709 2.61969 1.92345 2.63848 2.71055 1.92804 2.95464 2.93506 2.96210 2.09433 2.94546 2.94095 2.92186 2.09391 2.08664 2.95696 2.08674 2.09356 2.93645 2.08690 2.09272 2.08680 2.09017 2.91377 2.09227 2.09111 2.08781 2.08805 2.08742 1.99563 2.17206 2.11546 1.97533 2.18007 2.12777 2.00822 1.99705 1.84010 1.82954 1.88131 1.90412 1.97003 1.96272 1.76243 1.93620 1.90610 1.91818 1.79998 1.92309 1.96058 1.91721 1.97575 1.88647 1.85267 1.93352 1.94937 1.94797 1.92527 1.85669 1.80565 1.97246 1.91677 1.96626 1.92583 1.87686 1.83940 1.95961 1.92057 1.96245 1.91212 1.87001 2.00249 1.88649 1.86829 1.91857 1.91496 1.86779 2.21763 2.20673 1.85882 2.25433 2.19641 1.83244 1.94710 1.94454 1.92409 1.88759 1.88212 1.87575 2.01971 -2.05663 -0.01298 -1.11337 1.09347 3.13711 -3.13645 0.00679 -0.00306 3.14018 3.13015 -0.01158 -0.00473 3.13673 -3.13645 0.00357 -0.00134 3.13868 -0.98801 3.07425 0.95741 1.13266 -1.08826 3.07808 -3.05831 1.00395 -1.11289 2.82502 0.77937 -1.32500 0.61580 -1.42986 2.74895 -1.41103 2.82650 0.72213 -2.48557 1.67995 -0.38647 -0.26945 -2.38712 1.82965 1.74154 -0.37612 -2.44254 0.95580 -1.19162 3.08496 -3.10247 1.03330 -0.97331 -0.99274 -3.14016 1.13642 -3.12769 0.01405 1.07615 -2.06531 -1.05161 2.09013 -0.72820 -2.85995 1.32758 1.32160 -0.81015 -2.90580 -2.85114 1.30030 -0.79536 -0.17750 -2.31946 1.88255 1.93086 -0.21110 -2.29228 -2.29218 1.84905 -0.23213 0.55920 2.69934 -1.50652 2.69508 -1.44797 0.62935 -1.49025 0.64989 2.72721 -0.99195 1.11957 -3.08261 1.13815 -3.03351 -0.95250 -3.09556 -0.98404 1.09698</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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="187">-0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00014 -0.00034 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00018 -0.00002 0.00003 0.00031 -0.00001 -0.00003 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00009 0.00003 0.00012 -0.00024 0.00000 0.00000 0.00007 -0.00008 0.00000 0.00001 -0.00006 0.00006 -0.00007 -0.00007 0.00007 0.00027 -0.00020 0.00000 0.00011 0.00035 -0.00053 0.00016 -0.00026 0.00017 0.00060 -0.00011 -0.00017 -0.00013 -0.00010 -0.00008 0.00046 -0.00027 0.00010 -0.00050 0.00034 -0.00011 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00007 0.00010 -0.00045 -0.00045 -0.00041 -0.00014 -0.00011 0.00035 0.00039 0.00002 0.00000 0.00002 0.00000 0.00010 0.00006 0.00010 0.00006 0.00079 0.00083 0.00079 0.00056 0.00060 0.00056 0.00066 0.00070 0.00066 0.00219 0.00195 0.00195 0.00228 0.00204 0.00204 0.00240 0.00216 0.00215 -0.00476 -0.00522 -0.00532 -0.00481 -0.00527 -0.00537 -0.00494 -0.00539 -0.00550 0.00032 0.00037 0.00036 0.00037 0.00042 0.00041 0.00033 0.00038 0.00037 -0.00008 -0.00006 -0.00013 -0.00011 -0.00014 -0.00012 0.00116 0.00100 0.00129 0.00117 0.00100 0.00130 0.00123 0.00107 0.00136 0.00553 0.00600 0.00624 0.00611 0.00657 0.00682 0.00626 0.00672 0.00697 -0.00415 -0.00447 -0.00470 -0.00398 -0.00429 -0.00452 -0.00424 -0.00455 -0.00478 0.00007 0.00007 0.00009 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="187">-0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00008 0.00000 -0.00003 -0.00004 -0.00003 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00007 0.00002 -0.00005 0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00007 0.00005 -0.00007 0.00004 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00004 -0.00008 -0.00009 -0.00006 -0.00002 0.00006 0.00000 0.00008 -0.00007 0.00003 -0.00007 0.00003 0.00002 -0.00005 0.00002 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00001 0.00008 0.00005 0.00001 0.00010 0.00007 0.00007 0.00015 0.00013 -0.00005 -0.00007 -0.00013 -0.00005 -0.00008 -0.00014 -0.00010 -0.00013 -0.00019 -0.00012 -0.00014 -0.00015 -0.00014 -0.00016 -0.00017 -0.00015 -0.00017 -0.00018 0.00011 0.00001 0.00014 0.00004 0.00016 0.00005 0.00004 0.00005 0.00004 -0.00006 -0.00004 -0.00006 -0.00002 0.00000 -0.00002 0.00007 -0.00002 -0.00003 0.00007 -0.00001 -0.00002 0.00014 0.00005 0.00004 -0.00007 0.00000 0.00003 -0.00007 -0.00001 0.00003 -0.00004 0.00002 0.00005 0.00005 0.00003 0.00004 0.00006 0.00005 0.00005 0.00009 0.00007 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00002 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00006 0.00000 -0.00005 -0.00016 -0.00035 0.00006 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00018 -0.00003 0.00004 0.00026 -0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00006 0.00005 0.00011 0.00002 0.00019 -0.00027 -0.00003 -0.00003 0.00005 -0.00004 0.00000 0.00000 -0.00007 0.00007 -0.00008 -0.00014 0.00010 0.00022 -0.00015 0.00005 0.00003 0.00037 -0.00055 0.00020 -0.00029 0.00023 0.00057 -0.00010 -0.00018 -0.00014 -0.00009 -0.00006 0.00044 -0.00024 0.00004 -0.00043 0.00029 -0.00008 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00053 -0.00053 -0.00047 -0.00017 -0.00005 0.00035 0.00047 -0.00005 0.00003 -0.00005 0.00003 0.00013 0.00001 0.00012 0.00000 0.00079 0.00082 0.00078 0.00053 0.00055 0.00052 0.00063 0.00066 0.00062 0.00218 0.00203 0.00199 0.00228 0.00213 0.00210 0.00246 0.00232 0.00228 -0.00481 -0.00529 -0.00546 -0.00486 -0.00534 -0.00551 -0.00505 -0.00552 -0.00569 0.00020 0.00023 0.00021 0.00023 0.00025 0.00024 0.00018 0.00021 0.00019 0.00003 -0.00005 0.00000 -0.00007 0.00001 -0.00007 0.00121 0.00106 0.00133 0.00111 0.00096 0.00123 0.00122 0.00107 0.00134 0.00560 0.00598 0.00621 0.00618 0.00656 0.00679 0.00640 0.00678 0.00701 -0.00422 -0.00448 -0.00466 -0.00405 -0.00430 -0.00449 -0.00428 -0.00454 -0.00472 0.00012 0.00010 0.00013 0.00007 0.00005 0.00007 0.00011 0.00009 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">2.37073 2.37002 2.79709 2.61972 1.92345 2.63853 2.71049 1.92804 2.95459 2.93490 2.96174 2.09439 2.94545 2.94093 2.92190 2.09392 2.08663 2.95714 2.08672 2.09360 2.93671 2.08689 2.09270 2.08681 2.09012 2.91377 2.09226 2.09111 2.08781 2.08805 2.08742 1.99563 2.17210 2.11543 1.97534 2.18001 2.12782 2.00833 1.99708 1.84029 1.82927 1.88128 1.90408 1.97007 1.96268 1.76243 1.93620 1.90603 1.91824 1.79990 1.92295 1.96068 1.91742 1.97559 1.88652 1.85269 1.93389 1.94882 1.94818 1.92497 1.85692 1.80622 1.97236 1.91659 1.96613 1.92574 1.87680 1.83984 1.95937 1.92062 1.96202 1.91241 1.86992 2.00245 1.88646 1.86832 1.91859 1.91497 1.86781 2.21761 2.20676 1.85882 2.25429 2.19645 1.83244 1.94709 1.94453 1.92411 1.88758 1.88211 1.87576 2.01972 -2.05663 -0.01292 -1.11391 1.09294 3.13664 -3.13662 0.00674 -0.00271 3.14065 3.13010 -0.01155 -0.00477 3.13676 -3.13633 0.00358 -0.00122 3.13868 -0.98722 3.07507 0.95819 1.13319 -1.08771 3.07860 -3.05768 1.00461 -1.11227 2.82720 0.78140 -1.32301 0.61808 -1.42773 2.75105 -1.40856 2.82882 0.72441 -2.49038 1.67467 -0.39193 -0.27432 -2.39245 1.82414 1.73650 -0.38164 -2.44823 0.95600 -1.19139 3.08517 -3.10224 1.03355 -0.97307 -0.99256 -3.13995 1.13661 -3.12766 0.01400 1.07615 -2.06538 -1.05159 2.09006 -0.72699 -2.85889 1.32891 1.32271 -0.80919 -2.90457 -2.84992 1.30136 -0.79402 -0.17190 -2.31348 1.88875 1.93704 -0.20454 -2.28549 -2.28577 1.85583 -0.22511 0.55498 2.69486 -1.51119 2.69103 -1.45227 0.62487 -1.49453 0.64536 2.72249 -0.99183 1.11967 -3.08248 1.13822 -3.03347 -0.95243 -3.09545 -0.98395 1.09709</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">0.000020 0.000005 0.016786 0.002771</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.997800e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 13 6 13 26 12 13 27 6 7 8 15 11 12 9 16 17 10 18 19 10 20 21 22 23 14 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2545 1.2542 1.4802 1.3863 1.0178 1.3962 1.4344 1.0203 1.5635 1.5532 1.5675 1.1083 1.5587 1.5563 1.5462 1.1081 1.1042 1.5648 1.1043 1.1079 1.5539 1.1043 1.1074 1.1043 1.1061 1.5419 1.1072 1.1066 1.1048 1.1049 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 13 12 12 13 6 6 6 7 7 8 3 3 3 5 5 11 5 5 5 9 9 16 5 5 5 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 6 6 6 14 14 24 1 1 4 2 2 3 11 11 11 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">13 26 26 13 27 27 7 8 15 8 15 15 5 11 12 11 12 12 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 4 6 6 3 4 4 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">114.3414 124.4498 121.207 113.178 124.9087 121.9121 115.0628 114.4228 105.4298 104.8251 107.7912 109.0979 112.8743 112.4558 100.9797 110.9364 109.2114 109.9034 103.1311 110.1849 112.3327 109.8478 113.2019 108.0868 106.1499 110.7827 111.6906 111.6106 110.3096 106.3803 103.4559 113.0134 109.8229 112.6586 110.3419 107.5363 105.3896 112.2774 110.0407 112.4401 109.5565 107.1435 114.734 108.0879 107.0452 109.926 109.7191 107.0166 127.0609 126.4364 106.5027 129.1637 125.845 104.9912 111.5605 111.4138 110.2422 108.1509 107.8376 107.4728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">13 13 13 26 26 26 6 6 26 26 13 13 27 27 12 12 27 27 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 5 5 5 12 12 12 3 3 5 5 11 11 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 6 6 6 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">6 6 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">5 11 12 5 11 12 2 4 2 4 1 6 1 6 2 3 2 3 3 11 12 3 11 12 3 11 12 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 14 24 25 14 24 25 14 24 25 1 4 1 4 1 4 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">115.7211 -117.8361 -0.7439 -63.7916 62.6512 179.7434 -179.7054 0.3888 -0.1752 179.919 179.3446 -0.6634 -0.2708 179.7212 -179.7055 0.2044 -0.077 179.8329 -56.6087 176.1417 54.8555 64.8968 -62.3528 176.361 -175.2283 57.522 -63.7641 161.8619 44.6545 -75.9171 35.2825 -81.9249 157.5035 -80.8459 161.9467 41.3751 -142.4126 96.2542 -22.143 -15.4386 -136.7717 104.831 99.7832 -21.55 -139.9472 54.7633 -68.2749 176.755 -177.7582 59.2036 -55.7666 -56.8798 -179.9181 65.1118 -179.2032 0.8047 61.6588 -118.3333 -60.2526 119.7554 -41.7229 -163.8629 76.0647 75.7221 -46.418 -166.4903 -163.3584 74.5015 -45.5709 -10.17 -132.8952 107.8621 110.6302 -12.095 -131.3377 -131.332 105.9428 -13.2999 32.0399 154.6607 -86.3175 154.4167 -82.9625 36.0593 -85.3848 37.236 156.2578 -56.8346 64.1464 -176.6203 65.2113 -173.8076 -54.5743 -177.3623 -56.3812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.242761"
                                 y3="-0.636687"
                                 z3="-2.186585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.080839"
                                 y3="2.322462"
                                 z3="1.269448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.665834"
                                 y3="0.452603"
                                 z3="1.150948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.899523"
                                 y3="1.004171"
                                 z3="-0.681277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.217048"
                                 y3="-0.468553"
                                 z3="-0.279768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.274637"
                                 y3="-0.557398"
                                 z3="0.123828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.647325"
                                 y3="0.924637"
                                 z3="-0.786868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.193589"
                                 y3="-0.809201"
                                 z3="0.866447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.157343"
                                 y3="1.020302"
                                 z3="-0.509871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.483667"
                                 y3="-0.016298"
                                 z3="0.583025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.647581"
                                 y3="-1.983507"
                                 z3="0.577991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.162101"
                                 y3="-0.137833"
                                 z3="-1.095422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.599594"
                                 y3="1.38677"
                                 z3="0.676521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.141683"
                                 y3="-2.183709"
                                 z3="0.801424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.372528"
                                 y3="-1.203626"
                                 z3="-1.11133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.111604"
                                 y3="1.733069"
                                 z3="-0.258894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.420193"
                                 y3="1.049914"
                                 z3="-1.858789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.390517"
                                 y3="-1.892846"
                                 z3="0.913096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.781276"
                                 y3="-0.525857"
                                 z3="1.849289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.438224"
                                 y3="2.038713"
                                 z3="-0.193823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.735803"
                                 y3="0.811764"
                                 z3="-1.426931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.293003"
                                 y3="-0.688977"
                                 z3="0.251058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.849825"
                                 y3="0.476211"
                                 z3="1.499431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.097029"
                                 y3="-2.224196"
                                 z3="1.509982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.287638"
                                 y3="-2.705886"
                                 z3="-0.185567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.179166"
                                 y3="0.538966"
                                 z3="2.029851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.580328"
                                 y3="1.496301"
                                 z3="-1.251582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.551134"
                                 y3="-1.459692"
                                 z3="1.51753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.714497"
                                 y3="-2.087492"
                                 z3="-0.130011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.347398"
                                 y3="-3.184928"
                                 z3="1.200149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O2/c1-2-10(7-5-3-4-6-7)8(13)11-9(14)12-10/h7,11-12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,10,7,8,5,12,13,6,4,3,1,2/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s11;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.626349 0.000000 3.557882 2.347904 0.000000 2.321573 2.361376 2.276678 0.000000 3.116870 4.589760 2.537858 3.470323 0.000000 2.506304 3.587256 1.492686 2.393104 1.547872 0.000000 3.570649 4.481245 3.054284 3.549311 1.543783 2.592245 0.000000 4.599920 5.314175 3.138374 4.736806 1.543853 2.589793 2.457244 0.000000 4.991783 5.683322 4.206814 5.059796 2.456498 3.830039 1.538192 2.483980 0.000000 5.513143 6.074924 4.214352 5.623038 2.467085 3.824722 2.476715 1.540560 1.541249 0.000000 3.132259 4.590611 2.502648 3.475534 2.551015 1.542446 3.948004 3.087790 4.968275 4.575713 0.000000 1.202497 3.534083 2.375094 1.421084 2.536734 1.565311 3.019424 3.944657 4.510182 4.941165 2.543925 0.000000 3.524072 1.207758 1.403445 1.442205 3.505736 2.416768 3.591317 4.387094 4.916327 5.274171 3.503542 2.378150 0.000000 3.482748 4.530820 3.041453 3.524148 3.923240 2.567077 5.151802 4.548415 6.329681 6.032407 1.523924 2.956893 3.613555 0.000000 2.883978 5.479703 3.466398 3.970596 1.120715 2.157864 2.170321 2.177456 2.914305 2.955925 2.746427 2.749639 4.328980 4.119329 0.000000 3.856782 3.588162 2.605098 3.126753 2.204244 2.704511 1.104226 2.983324 2.180843 3.065256 4.196194 3.061011 2.888861 5.200894 3.069024 0.000000 3.169132 4.864409 3.710365 3.522661 2.200072 3.063767 1.102859 3.388416 2.199579 3.370043 4.406272 2.943079 3.957320 5.497273 2.374744 1.766803 0.000000 4.938286 6.155391 3.859920 5.416565 2.197400 3.083733 3.373488 1.102381 3.331559 2.196669 3.057868 4.442444 5.170381 4.542897 2.368465 4.019507 4.157489 0.000000 5.044340 4.833743 2.726428 4.721550 2.203298 2.684211 3.011843 1.102844 3.138440 2.182020 3.104881 4.181549 4.057562 4.385898 3.064590 3.161589 4.045155 1.765302 0.000000 5.748085 5.716794 4.600809 5.458886 3.350730 4.541589 2.190933 3.283885 1.102697 2.197414 5.785132 5.168484 5.153847 7.067866 3.952427 2.347512 2.796835 4.216647 3.673799 0.000000 5.240342 6.586804 5.113596 5.687699 3.049479 4.512548 2.187273 3.203987 1.104130 2.188420 5.572011 5.000110 5.763818 6.962993 3.121934 3.016543 2.367544 3.821052 4.042651 1.764798 0.000000 6.048927 7.122622 5.167501 6.487170 3.129195 4.571306 3.268127 2.191049 2.188692 1.103505 5.117818 5.645788 6.261984 6.628900 3.263455 4.030838 3.965884 2.346710 2.981564 2.892898 2.319125 0.000000 6.384331 6.215650 4.529147 6.171647 3.315063 4.468984 3.206128 2.189993 2.193823 1.102922 5.208255 5.677122 5.585917 6.592462 3.971766 3.488446 4.184482 2.843554 2.324959 2.340499 2.947743 1.764229 0.000000 4.183001 4.966433 2.760018 4.298017 2.830598 2.175128 4.270063 2.768263 5.019712 4.307603 1.108894 3.503629 3.998929 2.164325 3.173710 4.499962 4.936636 2.579525 2.554900 5.794252 5.703781 4.818108 4.782255 0.000000 3.032807 5.533256 3.450414 4.075343 2.697890 2.170690 4.157685 3.295548 5.085031 4.695461 1.111041 2.861366 4.383407 2.164325 2.422803 4.654844 4.452235 3.006760 3.629541 6.032689 5.486613 5.024026 5.484848 1.772919 0.000000 4.504634 2.715774 1.008353 3.244420 2.880772 2.200921 3.379159 2.966653 4.220683 3.977181 2.947911 3.345377 2.137262 3.573998 3.912978 2.886230 4.235627 3.710003 2.238255 4.503274 5.229794 4.967116 4.064241 2.812841 3.930510 0.000000 2.685694 2.699560 3.244494 1.015350 4.384648 3.380184 4.291364 5.708911 5.804962 6.513507 4.380857 2.169366 2.165968 4.236711 4.788982 3.830385 4.070888 6.393860 5.720849 6.134821 6.355537 7.367228 7.067922 5.256910 4.904201 4.177304 0.000000 4.013682 3.819347 2.710279 3.366002 4.290901 2.817619 5.349984 4.833161 6.545795 6.274991 2.186465 3.241025 3.116901 1.097569 4.729862 5.173495 5.785248 4.997287 4.444310 7.144227 7.304447 7.002868 6.687326 2.570439 3.094665 3.143778 4.050522 0.000000 2.915534 4.669872 3.505704 3.244450 4.254461 2.891114 5.341336 5.168778 6.654411 6.573850 2.187286 2.672662 3.736843 1.097700 4.295111 5.408544 5.470617 5.214128 5.154445 7.408483 7.189858 7.155845 7.233117 3.091829 2.505023 4.241602 3.757592 1.770653 0.000000 4.379923 5.514272 4.007706 4.613990 4.719547 3.515497 6.065853 5.135757 7.135145 6.665011 2.172526 3.994917 4.661954 1.097151 4.806906 6.187099 6.440942 4.919320 4.953584 7.918523 7.738245 7.157197 7.204102 2.466407 2.528300 4.388282 5.289532 1.765978 1.763081 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9542271 0.5377160 0.4797224</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-10.02280 -9.96914 -9.91581 -9.90998 -9.90224 -9.89522 -9.89216 -9.89203 -9.88557 -1.00775 -0.99279 -0.89852 -0.82781 -0.77074 -0.72740 -0.67228 -0.65289 -0.62381 -0.59659 -0.57641 -0.53849 -0.51790 -0.51070 -0.47134 -0.46547 -0.45477 -0.43721 -0.42079 -0.40098 -0.39131 -0.38509 -0.37868 -0.37294 -0.36683 -0.36026 -0.35304 -0.32314 -0.31510 -0.30705 -0.30273 -0.30022 -0.29293 -0.28632 -0.27490 -0.25246 -0.24781 -0.22776 -0.21990</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.05001 0.01053 0.04063 0.06491 0.07250 0.08121 0.09045 0.09406 0.09757 0.10326 0.11304 0.12111 0.13641 0.13678 0.14620 0.15529 0.15832 0.16780 0.16851 0.17579 0.18275 0.18920 0.19731 0.20383 0.21004 0.22610 0.23502 0.24314 0.25519 0.26286 0.26567 0.27011 0.27331 0.28168 0.28747 0.28939 0.30058 0.30684 0.32134 0.32439 0.34341 0.35496 0.36505 0.37110 0.38298 0.39129 0.39718 0.41336 0.43591 0.44670 0.45747 0.46278 0.46911 0.49429 0.50101 0.51718 0.53174 0.53450 0.55001 0.55637 0.56392 0.59458 0.60952 0.62415 0.66186 0.68131 0.69485 0.72729 0.76990 0.79530 0.80452 0.81413 0.82893 0.85087 0.86960 0.88348 0.89863 0.92437 0.94904 0.95737 0.96058 0.98134 1.00137 1.01351 1.03193 1.06796 1.07928 1.09197 1.10761 1.11650 1.14341 1.15537 1.17598 1.20511 1.20647 1.22188 1.24309 1.27037 1.34638 1.43109 1.45366 1.50508 1.52731 1.63727 1.75723 22.37490 22.42136 22.53334 22.56823 22.61160 22.61617 22.65922 22.67003 22.68973 22.70960 31.46818 31.51760 41.53119 41.56009</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13243 0.85921 0.97337 0.82897 1.15482 1.17347 1.08799 0.38603 0.36360 0.21166 1.13243 0.85926 0.97325 0.81742 1.12908 1.07500 1.21550 0.35844 0.26945 0.36427 1.15911 0.83117 0.81181 0.75942 1.08104 1.03272 1.00762 0.32441 0.23324 0.21058 1.15919 0.83106 0.82850 0.73187 1.07619 1.04366 0.99165 0.34938 0.24140 0.18798 1.17435 0.81402 0.72354 0.59377 0.83874 0.89024 0.88547 -0.00247 0.07590 0.09508 1.17441 0.81385 0.73348 0.53902 0.90283 0.85105 0.79885 -0.00843 -0.02004 -0.04767 1.17426 0.81415 0.72154 0.64409 0.87192 0.87567 0.92572 0.08531 0.13526 0.22958 1.17428 0.81416 0.72381 0.62771 0.86257 0.91675 0.88734 0.10627 0.22152 0.16011 1.17429 0.81423 0.72435 0.61432 0.86760 0.90361 0.89267 0.11236 0.17445 0.17628 1.17429 0.81422 0.72460 0.61294 0.88662 0.87927 0.89726 0.14550 0.15101 0.16180 1.17427 0.81418 0.72435 0.62787 0.88902 0.85710 0.92326 0.07559 0.11132 0.21313 1.17452 0.81390 0.79083 0.24647 0.80166 0.80254 0.89160 0.13874 0.09474 0.11537 1.17445 0.81438 0.79112 0.11735 0.82525 0.84852 0.84179 0.16213 0.10529 0.16876 1.17419 0.81431 0.72200 0.70119 0.86843 0.92985 0.93234 0.13135 0.22161 0.23221 0.50994 0.24001 0.51568 0.26075 0.51617 0.24539 0.51734 0.24895 0.52020 0.28550 0.51676 0.26517 0.51696 0.25744 0.51705 0.25470 0.51691 0.26739 0.51411 0.26558 0.50999 0.26742 0.49321 0.19807 0.48527 0.17618 0.51210 0.25520 0.51409 0.24506 0.51328 0.26379</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6268 -1.8391 1.0847</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3851</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.6949 -89.2213 -89.4217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4455 3.5786 -8.9036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7510 -1.7754 -1.9757 3.4455 3.5786 -8.9036</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.6513 -19.0949 5.3941 10.1046 -5.1278 -22.1223 8.8276 6.4955 -18.8814 22.4575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2037.5206 -973.4259 -630.2485 -33.9470 52.7224 14.5715 -26.8882 2.9473 -8.5356 -520.4247 -453.5962 -274.7108 -35.0120 42.5069 -9.5065</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.21315"
                                 y3="-0.586519"
                                 z3="-2.235967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.101618"
                                 y3="2.326656"
                                 z3="1.367316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.671603"
                                 y3="0.430652"
                                 z3="1.141689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.869972"
                                 y3="1.047759"
                                 z3="-0.644631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.222315"
                                 y3="-0.453032"
                                 z3="-0.29595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.287275"
                                 y3="-0.548067"
                                 z3="0.099931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.686751"
                                 y3="0.945064"
                                 z3="-0.787836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.218909"
                                 y3="-0.824549"
                                 z3="0.855465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.224843"
                                 y3="0.873969"
                                 z3="-0.646786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.430179"
                                 y3="0.156189"
                                 z3="0.716022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.671254"
                                 y3="-2.008861"
                                 z3="0.484759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.161239"
                                 y3="-0.067782"
                                 z3="-1.094866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.593934"
                                 y3="1.377442"
                                 z3="0.723762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.157941"
                                 y3="-2.213115"
                                 z3="0.839025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.353104"
                                 y3="-1.16725"
                                 z3="-1.133239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.284374"
                                 y3="1.736649"
                                 z3="-0.125068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.353863"
                                 y3="1.159086"
                                 z3="-1.818682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5375"
                                 y3="-1.878629"
                                 z3="0.773002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.750001"
                                 y3="-0.717043"
                                 z3="1.853429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.707948"
                                 y3="1.866408"
                                 z3="-0.681955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.649746"
                                 y3="0.266676"
                                 z3="-1.469607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.401072"
                                 y3="-0.366624"
                                 z3="0.775006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.410809"
                                 y3="0.901081"
                                 z3="1.533426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.034516"
                                 y3="-2.318809"
                                 z3="1.335844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.400171"
                                 y3="-2.652358"
                                 z3="-0.373678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.301468"
                                 y3="0.437566"
                                 z3="2.089827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.52754"
                                 y3="1.587934"
                                 z3="-1.207463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.473669"
                                 y3="-1.549338"
                                 z3="1.663857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.810623"
                                 y3="-2.015998"
                                 z3="-0.030492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.335236"
                                 y3="-3.25596"
                                 z3="1.15716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O2/c1-2-10(7-5-3-4-6-7)8(13)11-9(14)12-10/h7,11-12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,10,7,8,5,12,13,6,4,3,1,2/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s11;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.718009 0.000000 3.568819 2.385515 0.000000 2.373738 2.395238 2.237822 0.000000 3.116565 4.641298 2.536657 3.454880 0.000000 2.512995 3.627966 1.480155 2.367692 1.563527 0.000000 3.585004 4.572222 3.090230 3.561086 1.553166 2.629515 0.000000 4.625218 5.372060 3.164256 4.740757 1.567475 2.632154 2.472885 0.000000 4.935008 5.876912 4.310159 5.097779 2.427785 3.861962 1.546182 2.480650 0.000000 5.552149 5.977950 4.132934 5.544175 2.503977 3.833407 2.433815 1.564758 1.553903 0.000000 3.117541 4.649898 2.526416 3.472085 2.572103 1.558670 3.988152 3.145324 4.977015 4.643563 0.000000 1.254549 3.560897 2.343152 1.396226 2.543230 1.556286 3.038284 3.975159 4.508369 4.940709 2.550115 0.000000 3.572412 1.254158 1.386278 1.434359 3.510228 2.409171 3.637962 4.404983 5.035126 5.170419 3.517884 2.362902 0.000000 3.604722 4.570753 3.048001 3.594087 3.976455 2.611137 5.234733 4.591863 6.380603 6.070899 1.541902 3.055455 3.636411 0.000000 2.852879 5.513189 3.439190 3.941221 1.108272 2.143581 2.166216 2.195906 2.811871 3.079853 2.724748 2.744489 4.313808 4.160661 0.000000 4.011313 3.747033 2.671357 3.270231 2.197216 2.782200 1.108051 2.897332 2.186739 2.794596 4.269100 3.190220 3.022283 5.327255 3.074697 0.000000 3.132223 4.842949 3.660182 3.432769 2.221473 3.047750 1.104202 3.440083 2.226028 3.426604 4.409402 2.890477 3.898872 5.546883 2.425215 1.790737 0.000000 4.979038 6.289598 3.970774 5.477156 2.214654 3.194178 3.336649 1.104257 3.172544 2.222747 3.224306 4.522031 5.260529 4.707803 2.354274 3.930278 4.164797 0.000000 5.051778 4.933090 2.772714 4.739096 2.228897 2.693288 3.121358 1.107865 3.310219 2.208897 3.066680 4.193960 4.104255 4.305724 3.046374 3.186198 4.142606 1.771090 0.000000 5.713931 6.177572 4.956566 5.637799 3.421575 4.733165 2.223809 3.438335 1.104338 2.226284 5.962914 5.255528 5.506821 7.305104 3.866785 2.490115 2.708167 4.184752 4.115330 0.000000 4.996299 6.735713 5.051714 5.635420 2.790675 4.315946 2.185948 2.940072 1.107421 2.199407 5.260100 4.837134 5.791445 6.723717 2.728342 3.092506 2.487836 3.296774 3.952126 1.784076 0.000000 6.374465 7.063254 5.148023 6.583452 3.355430 4.740174 3.395665 2.231145 2.223528 1.104285 5.339446 5.875801 6.243756 6.814271 3.684089 3.866226 4.282580 2.399805 2.883395 2.754920 2.450275 0.000000 6.148356 5.696201 4.128057 5.714201 3.157490 4.222650 2.891811 2.204100 2.188297 1.106069 5.121592 5.361926 5.092144 6.418052 3.952625 2.823208 3.941348 3.011262 2.340729 2.434760 3.078598 1.778454 0.000000 4.140995 5.084707 2.828977 4.315665 2.779118 2.174142 4.257422 2.746179 4.974744 4.302779 1.107180 3.499283 4.058164 2.183331 3.057441 4.507824 4.896364 2.669422 2.453171 5.966036 5.303685 4.878525 4.719852 0.000000 2.897714 5.542253 3.446007 3.990564 2.734143 2.159883 4.179500 3.422172 5.064613 4.873086 1.106567 2.789152 4.343815 2.180216 2.420011 4.707748 4.437542 3.247067 3.650848 6.114812 5.111130 5.440220 5.548653 1.779726 0.000000 4.537886 2.707623 1.017847 3.210888 2.967661 2.220667 3.534334 3.077155 4.484905 3.986440 2.949235 3.337193 2.102372 3.469453 3.962473 3.017991 4.305480 3.893395 2.365910 5.079349 5.320795 4.948673 3.782252 2.870080 3.953003 0.000000 2.741111 2.712306 3.209723 1.020277 4.365526 3.360144 4.283646 5.710038 5.823575 6.422158 4.387066 2.149617 2.155356 4.332747 4.759826 3.965399 3.952568 6.449336 5.742764 6.263787 6.322445 7.467005 6.576339 5.286419 4.816739 4.141361 0.000000 4.210054 3.905085 2.727720 3.526823 4.324699 2.868575 5.435249 4.816544 6.609427 6.217928 2.202301 3.395296 3.197460 1.104822 4.755410 5.302909 5.840688 5.100379 4.309064 7.441945 7.114261 7.032136 6.375629 2.578593 3.109276 2.974507 4.253217 0.000000 3.075622 4.616838 3.454780 3.263219 4.333349 2.922176 5.437631 5.244107 6.720013 6.650059 2.200553 2.765665 3.683024 1.104947 4.390107 5.555205 5.533690 5.409888 5.102522 7.615067 7.001286 7.441627 7.047085 3.108912 2.516547 4.100193 3.801805 1.789449 0.000000 4.460752 5.591453 4.044629 4.688809 4.756480 3.555919 6.132535 5.171365 7.157165 6.713968 2.185455 4.076073 4.712301 1.104613 4.817934 6.298558 6.477478 5.078205 4.860046 8.132716 7.424882 7.339765 7.102084 2.490681 2.540133 4.318358 5.393676 1.785627 1.781577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9343352 0.5296604 0.4775847</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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 34272 LenC2= 6445 LenP2D= 22122.</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= 172 RedAO= T EigKep= 1.52D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</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">-649.416778147213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.286938064170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.129840083043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.684398633328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397460569158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.758993048852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074594415524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.807541301414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048548252562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816028145978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008486844564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816360923045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332777067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816394260314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033337269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816399187395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004927081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529181723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129994329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529222560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529418535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529480032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529505888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529506903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529506924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.816529506941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-649.816529507</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.471352705039e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.452036005924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.186682591449e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</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=  14878 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">1.03345179e+00 -7.23546335e-01 4.26770407e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 7 7 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">0.000798729 -0.038236114 -0.066629847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027494001 0.054202027 0.033058261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006230889 -0.005173467 -0.027991662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016353797 -0.013168544 0.014984631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125615 -0.003813298 -0.008914970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004806879 0.003638648 0.000529640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003291833 0.004865106 -0.004172306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722248 -0.006665634 0.002902441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006474092 0.008002793 -0.007122511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010703754 -0.002111599 0.005976323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004384564 -0.008695832 -0.000877150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006627931 0.045283895 0.064826517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026189286 -0.049499380 -0.026791809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007183157 -0.002592987 0.002249917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313388 0.004363580 0.005286214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001602218 -0.000871584 0.003062990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000868920 0.000097828 -0.001167344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000571490 -0.001384297 0.001454845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117432 0.001792671 0.002673467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594917 0.001498244 -0.000396094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165621 -0.000768668 -0.000755245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681311 -0.000721032 -0.000220624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763096 -0.000000328 0.001425380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000403235 0.002032709 -0.000819073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342290 0.002591159 0.000507748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000401833 0.003853872 0.008558816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002389830 0.002333231 -0.002113697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000561862 0.003660252 0.003416214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001570499 0.000407083 -0.004701039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000344981 -0.004920335 0.001759968</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066629847</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016107042</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-649.827993266376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828316129177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000322862801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828315562592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000566585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828679230576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363667984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828677069943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002160632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828679829009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002759066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828679829551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828679832779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828679833405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828679833521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828679833560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-649.828679834</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.466582538181e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.439914231943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180877883028e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.466582538181D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4786.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 21:56:43 2018</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N N 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="30">-0.171547 -0.194103 -0.451110 -0.440880 -0.088640 0.262642 -0.477509 -0.494525 -0.454158 -0.447496 -0.410106 0.129631 0.150965 -0.727487 0.250048 0.223570 0.238445 0.233704 0.194299 0.218069 0.225605 0.228246 0.215697 0.220306 0.222585 0.308718 0.338553 0.232699 0.240843 0.222935</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  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">5   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">6   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">7   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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">12  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">13  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">14  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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13253 0.85914 0.97628 0.85380 1.15162 1.16194 1.06168 0.40264 0.38077 0.23535 1.13252 0.85919 0.97658 0.84117 1.12207 1.05503 1.20385 0.37285 0.29210 0.37653 1.15910 0.83117 0.81178 0.76119 1.09159 1.03777 0.99893 0.32973 0.22542 0.20013 1.15918 0.83106 0.83013 0.72257 1.08321 1.04506 0.99207 0.34650 0.23069 0.16822 1.17437 0.81402 0.72315 0.60057 0.82821 0.88894 0.88629 -0.03531 0.08981 0.08379 1.17442 0.81384 0.73307 0.56116 0.90301 0.85301 0.79281 0.00839 -0.01818 -0.04744 1.17429 0.81417 0.72166 0.64635 0.86466 0.87241 0.92423 0.08035 0.11499 0.25823 1.17431 0.81420 0.72242 0.64209 0.85893 0.90778 0.88250 0.11739 0.19955 0.15938 1.17432 0.81423 0.72425 0.63067 0.86348 0.91172 0.87485 0.10631 0.22253 0.11556 1.17432 0.81425 0.72444 0.62277 0.88752 0.87918 0.87933 0.16075 0.16093 0.13231 1.17429 0.81418 0.72406 0.63554 0.88439 0.84588 0.92833 0.07919 0.11097 0.20777 1.17454 0.81396 0.78916 0.26366 0.79411 0.80120 0.88414 0.14743 0.09994 0.10711 1.17449 0.81440 0.79208 0.12615 0.81787 0.84420 0.83401 0.16470 0.10594 0.17245 1.17422 0.81434 0.72141 0.70469 0.86305 0.92437 0.92533 0.13606 0.21593 0.22620 0.51453 0.23312 0.51267 0.27467 0.51506 0.23932 0.51663 0.25617 0.51749 0.28971 0.51493 0.26124 0.51447 0.27969 0.51544 0.26659 0.51526 0.27284 0.51508 0.26189 0.51044 0.25953 0.48860 0.19498 0.48241 0.17217 0.50949 0.26760 0.51073 0.25172 0.50991 0.26920</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N N 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="30">-0.215750 -0.231885 -0.446812 -0.408684 -0.053825 0.225907 -0.471346 -0.478552 -0.437916 -0.435822 -0.404606 0.124754 0.153735 -0.705600 0.252349 0.212659 0.245622 0.227200 0.192807 0.223821 0.205835 0.217974 0.211894 0.223030 0.230022 0.316414 0.345421 0.222911 0.237554 0.220889</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">1.00882486e+00 -7.87630735e-01 4.94494792e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5642 -2.0020 1.2569</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4875</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.2067 -89.1033 -90.5734</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6231 3.3720 -9.8460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7544 -1.1421 -2.6123 3.6231 3.3720 -9.8460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.2706 -21.6309 8.2440 9.6576 -6.6810 -22.5467 8.8869 3.7848 -22.0006 23.2887</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2049.4751 -972.4110 -667.5584 -34.7297 67.8883 14.6484 -37.1453 9.1494 -16.4654 -519.3895 -471.2386 -282.1702 -43.2203 49.0689 -9.1250</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">-649.8286798</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.093E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.345E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7913334,-0.8491572,-1.9421762,2.6937006,2.5070238,-7.3202804</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0088249 -0.7876307 0.4944948</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2131501"
                        y3="-0.58651867"
                        z3="-2.23596706">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001424 0.000006689 0.000011096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007225 -0.000008048 0.000004858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008062 -0.000015576 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010063 0.000014233 0.000033289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000028521 0.000004701 0.000015408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007706 0.000004397 0.000008844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007002 -0.000016267 -0.000039587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005514 0.000002445 0.000015080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008895 0.000037463 0.000040317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000680 -0.000017276 -0.000012229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006852 -0.000004278 -0.000002281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000034122 -0.000023813 -0.000030396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012275 0.000013132 -0.000039722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001528 -0.000003725 -0.000008619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016660 -0.000001275 -0.000004881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003424 0.000000361 0.000012962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004739 -0.000001359 0.000009453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009345 0.000007559 -0.000004861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010802 0.000015105 0.000005780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005930 0.000005881 0.000015297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003000 0.000003951 0.000009131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002754 -0.000006323 0.000005761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001665 0.000008273 0.000010154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000712 -0.000001378 -0.000006215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004880 -0.000000292 -0.000006401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009728 -0.000000814 -0.000000987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001470 -0.000009297 -0.000011971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001823 -0.000005017 -0.000009277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002816 -0.000004414 -0.000010974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001066 -0.000005041 -0.000008870</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.10161782"
                        y3="2.32665588"
                        z3="1.36731583"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.67160341"
                        y3="0.43065185"
                        z3="1.14168927"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.86997206"
                        y3="1.04775934"
                        z3="-0.64463107"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.22231508"
                        y3="-0.45303222"
                        z3="-0.29594962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.28727549"
                        y3="-0.54806711"
                        z3="0.09993105"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.68675086"
                        y3="0.94506366"
                        z3="-0.78783617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21890882"
                        y3="-0.82454892"
                        z3="0.85546483"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.22484327"
                        y3="0.87396908"
                        z3="-0.64678591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.43017906"
                        y3="0.15618888"
                        z3="0.71602182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.67125445"
                        y3="-2.00886084"
                        z3="0.48475922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.16123932"
                        y3="-0.0677823"
                        z3="-1.09486637"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.59393378"
                        y3="1.37744175"
                        z3="0.72376163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.15794147"
                        y3="-2.21311476"
                        z3="0.83902538"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.35310368"
                        y3="-1.16724975"
                        z3="-1.13323894"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28437371"
                        y3="1.73664919"
                        z3="-0.12506758"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.35386307"
                        y3="1.15908573"
                        z3="-1.81868209"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.53749971"
                        y3="-1.87862869"
                        z3="0.77300194"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.75000066"
                        y3="-0.71704291"
                        z3="1.85342864"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.70794831"
                        y3="1.86640758"
                        z3="-0.68195489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.64974556"
                        y3="0.26667557"
                        z3="-1.46960694"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.40107219"
                        y3="-0.36662385"
                        z3="0.77500628"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.41080933"
                        y3="0.9010812"
                        z3="1.53342587"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.03451626"
                        y3="-2.3188089"
                        z3="1.33584392"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.40017143"
                        y3="-2.65235834"
                        z3="-0.37367832"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.30146808"
                        y3="0.437566"
                        z3="2.089827"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52754044"
                        y3="1.58793444"
                        z3="-1.2074632"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.47366868"
                        y3="-1.54933776"
                        z3="1.663857"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.81062284"
                        y3="-2.01599786"
                        z3="-0.03049199"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.33523568"
                        y3="-3.25596026"
                        z3="1.15716046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N2O2/c1-2-10(7-5-3-4-6-7)8(13)11-9(14)12-10/h7,11-12H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,10,7,8,5,12,13,6,4,3,1,2/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s11;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249855</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.21315"
                        y3="-0.58652"
                        z3="-2.23597"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.10162"
                        y3="2.32666"
                        z3="1.36732"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.6716"
                        y3="0.43065"
                        z3="1.14169"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.86997"
                        y3="1.04776"
                        z3="-0.64463"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.22232"
                        y3="-0.45303"
                        z3="-0.29595"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.28728"
                        y3="-0.54807"
                        z3="0.09993"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.68675"
                        y3="0.94506"
                        z3="-0.78784"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21891"
                        y3="-0.82455"
                        z3="0.85547"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.22484"
                        y3="0.87397"
                        z3="-0.64679"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.43018"
                        y3="0.15619"
                        z3="0.71602"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.67125"
                        y3="-2.00886"
                        z3="0.48476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.16124"
                        y3="-0.06778"
                        z3="-1.09487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.59393"
                        y3="1.37744"
                        z3="0.72376"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.15794"
                        y3="-2.21312"
                        z3="0.83903"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3531"
                        y3="-1.16725"
                        z3="-1.13324"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28437"
                        y3="1.73665"
                        z3="-0.12507"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.35386"
                        y3="1.15909"
                        z3="-1.81868"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5375"
                        y3="-1.87863"
                        z3="0.7730"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7500"
                        y3="-0.71704"
                        z3="1.85343"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.70795"
                        y3="1.86641"
                        z3="-0.68196"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.64975"
                        y3="0.26668"
                        z3="-1.46961"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.40107"
                        y3="-0.36662"
                        z3="0.77501"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.41081"
                        y3="0.90108"
                        z3="1.53343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.03452"
                        y3="-2.31881"
                        z3="1.33584"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.40017"
                        y3="-2.65236"
                        z3="-0.37368"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.30147"
                        y3="0.43757"
                        z3="2.08983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52754"
                        y3="1.58793"
                        z3="-1.20746"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.47367"
                        y3="-1.54934"
                        z3="1.66386"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.81062"
                        y3="-2.0160"
                        z3="-0.03049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.33524"
                        y3="-3.25596"
                        z3="1.15716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C10H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H16N2O2/c1-2-10(7-5-3-4-6-7)8(13)11-9(14)12-10/h7,11-12H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,10,7,8,5,12,13,6,4,3,1,2/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s11;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;/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-29918.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=000249855-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249855</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 14 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="30">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 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="30">0 0 2 2 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000298 0.000072 0.022737 0.008171</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.740942e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">962.5494149801</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.21315"
                                 y3="-0.586519"
                                 z3="-2.235967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.101618"
                                 y3="2.326656"
                                 z3="1.367316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.671603"
                                 y3="0.430652"
                                 z3="1.141689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.869972"
                                 y3="1.047759"
                                 z3="-0.644631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.222315"
                                 y3="-0.453032"
                                 z3="-0.29595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.287275"
                                 y3="-0.548067"
                                 z3="0.099931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.686751"
                                 y3="0.945064"
                                 z3="-0.787836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.218909"
                                 y3="-0.824549"
                                 z3="0.855465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.224843"
                                 y3="0.873969"
                                 z3="-0.646786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.430179"
                                 y3="0.156189"
                                 z3="0.716022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.671254"
                                 y3="-2.008861"
                                 z3="0.484759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.161239"
                                 y3="-0.067782"
                                 z3="-1.094866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.593934"
                                 y3="1.377442"
                                 z3="0.723762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.157941"
                                 y3="-2.213115"
                                 z3="0.839025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.353104"
                                 y3="-1.16725"
                                 z3="-1.133239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.284374"
                                 y3="1.736649"
                                 z3="-0.125068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.353863"
                                 y3="1.159086"
                                 z3="-1.818682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5375"
                                 y3="-1.878629"
                                 z3="0.773002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.750001"
                                 y3="-0.717043"
                                 z3="1.853429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.707948"
                                 y3="1.866408"
                                 z3="-0.681955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.649746"
                                 y3="0.266676"
                                 z3="-1.469607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.401072"
                                 y3="-0.366624"
                                 z3="0.775006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.410809"
                                 y3="0.901081"
                                 z3="1.533426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.034516"
                                 y3="-2.318809"
                                 z3="1.335844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.400171"
                                 y3="-2.652358"
                                 z3="-0.373678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.301468"
                                 y3="0.437566"
                                 z3="2.089827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.52754"
                                 y3="1.587934"
                                 z3="-1.207463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.473669"
                                 y3="-1.549338"
                                 z3="1.663857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.810623"
                                 y3="-2.015998"
                                 z3="-0.030492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.335236"
                                 y3="-3.25596"
                                 z3="1.15716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O2/c1-2-10(7-5-3-4-6-7)8(13)11-9(14)12-10/h7,11-12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,10,7,8,5,12,13,6,4,3,1,2/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s11;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.718009 0.000000 3.568819 2.385515 0.000000 2.373738 2.395239 2.237822 0.000000 3.116565 4.641298 2.536657 3.454879 0.000000 2.512995 3.627966 1.480155 2.367691 1.563527 0.000000 3.585004 4.572222 3.090230 3.561086 1.553166 2.629515 0.000000 4.625218 5.372061 3.164256 4.740757 1.567476 2.632154 2.472885 0.000000 4.935008 5.876912 4.310158 5.097779 2.427784 3.861961 1.546181 2.480650 0.000000 5.552149 5.977950 4.132933 5.544175 2.503977 3.833407 2.433815 1.564758 1.553904 0.000000 3.117540 4.649898 2.526417 3.472085 2.572103 1.558670 3.988152 3.145324 4.977015 4.643563 0.000000 1.254549 3.560897 2.343151 1.396226 2.543229 1.556286 3.038284 3.975159 4.508368 4.940708 2.550115 0.000000 3.572413 1.254158 1.386279 1.434360 3.510229 2.409172 3.637963 4.404984 5.035126 5.170419 3.517884 2.362902 0.000000 3.604722 4.570753 3.048001 3.594087 3.976455 2.611137 5.234733 4.591863 6.380602 6.070899 1.541902 3.055455 3.636412 0.000000 2.852879 5.513190 3.439190 3.941221 1.108272 2.143581 2.166217 2.195907 2.811871 3.079854 2.724748 2.744490 4.313808 4.160661 0.000000 4.011313 3.747034 2.671357 3.270231 2.197215 2.782199 1.108050 2.897333 2.186739 2.794596 4.269100 3.190220 3.022284 5.327255 3.074697 0.000000 3.132223 4.842949 3.660181 3.432769 2.221473 3.047750 1.104203 3.440084 2.226027 3.426604 4.409402 2.890476 3.898873 5.546883 2.425216 1.790736 0.000000 4.979038 6.289598 3.970775 5.477156 2.214655 3.194178 3.336650 1.104258 3.172544 2.222748 3.224306 4.522031 5.260529 4.707803 2.354275 3.930279 4.164797 0.000000 5.051778 4.933090 2.772714 4.739096 2.228898 2.693288 3.121359 1.107865 3.310220 2.208897 3.066680 4.193960 4.104256 4.305724 3.046375 3.186199 4.142606 1.771090 0.000000 5.713931 6.177572 4.956565 5.637798 3.421575 4.733164 2.223808 3.438335 1.104338 2.226285 5.962914 5.255527 5.506821 7.305104 3.866785 2.490115 2.708167 4.184752 4.115331 0.000000 4.996299 6.735714 5.051714 5.635420 2.790676 4.315946 2.185949 2.940073 1.107421 2.199407 5.260100 4.837134 5.791446 6.723717 2.728342 3.092506 2.487836 3.296774 3.952126 1.784076 0.000000 6.374465 7.063255 5.148023 6.583452 3.355430 4.740174 3.395665 2.231144 2.223528 1.104285 5.339445 5.875800 6.243756 6.814270 3.684089 3.866225 4.282580 2.399805 2.883395 2.754921 2.450275 0.000000 6.148355 5.696201 4.128056 5.714201 3.157490 4.222649 2.891810 2.204100 2.188297 1.106069 5.121592 5.361925 5.092144 6.418052 3.952625 2.823208 3.941348 3.011262 2.340729 2.434761 3.078598 1.778454 0.000000 4.140995 5.084707 2.828977 4.315664 2.779118 2.174142 4.257422 2.746179 4.974744 4.302779 1.107181 3.499283 4.058165 2.183331 3.057441 4.507824 4.896364 2.669422 2.453171 5.966036 5.303685 4.878525 4.719851 0.000000 2.897714 5.542252 3.446007 3.990563 2.734143 2.159882 4.179499 3.422172 5.064612 4.873086 1.106566 2.789152 4.343815 2.180215 2.420011 4.707747 4.437542 3.247067 3.650848 6.114812 5.111130 5.440220 5.548652 1.779726 0.000000 4.537886 2.707623 1.017847 3.210888 2.967661 2.220667 3.534334 3.077155 4.484904 3.986440 2.949236 3.337192 2.102372 3.469453 3.962474 3.017991 4.305480 3.893395 2.365910 5.079349 5.320796 4.948672 3.782252 2.870080 3.953003 0.000000 2.741111 2.712307 3.209723 1.020277 4.365525 3.360144 4.283645 5.710037 5.823574 6.422157 4.387066 2.149617 2.155355 4.332746 4.759826 3.965398 3.952567 6.449336 5.742764 6.263786 6.322445 7.467004 6.576339 5.286418 4.816739 4.141360 0.000000 4.210054 3.905085 2.727721 3.526823 4.324700 2.868576 5.435249 4.816545 6.609427 6.217928 2.202302 3.395296 3.197460 1.104822 4.755410 5.302910 5.840688 5.100379 4.309065 7.441945 7.114261 7.032136 6.375629 2.578594 3.109276 2.974508 4.253217 0.000000 3.075622 4.616839 3.454781 3.263219 4.333350 2.922177 5.437631 5.244107 6.720013 6.650059 2.200553 2.765665 3.683024 1.104947 4.390108 5.555205 5.533690 5.409888 5.102522 7.615067 7.001287 7.441627 7.047085 3.108913 2.516547 4.100194 3.801805 1.789449 0.000000 4.460751 5.591453 4.044629 4.688808 4.756480 3.555919 6.132535 5.171365 7.157165 6.713969 2.185455 4.076073 4.712301 1.104613 4.817934 6.298558 6.477478 5.078206 4.860046 8.132716 7.424882 7.339765 7.102084 2.490681 2.540133 4.318358 5.393675 1.785627 1.781577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.198072"
                                 y3="0.520431"
                                 z3="2.336435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.067901"
                                 y3="-2.423613"
                                 z3="-1.246248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.720994"
                                 y3="-0.463483"
                                 z3="-1.060738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.830058"
                                 y3="-1.139427"
                                 z3="0.761603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.17595"
                                 y3="0.504574"
                                 z3="0.31734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.348611"
                                 y3="0.529953"
                                 z3="-0.028616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.72082"
                                 y3="-0.871359"
                                 z3="0.788776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.115838"
                                 y3="0.924492"
                                 z3="-0.864718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.248478"
                                 y3="-0.728362"
                                 z3="0.597754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.375343"
                                 y3="0.000994"
                                 z3="-0.768468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.812556"
                                 y3="1.972047"
                                 z3="-0.39546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.159584"
                                 y3="0.007013"
                                 z3="1.192401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.584064"
                                 y3="-1.453086"
                                 z3="-0.616255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.317965"
                                 y3="2.107509"
                                 z3="-0.700183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.300796"
                                 y3="1.222398"
                                 z3="1.15245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.334156"
                                 y3="-1.679481"
                                 z3="0.136698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.432276"
                                 y3="-1.102772"
                                 z3="1.829186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.387586"
                                 y3="1.992105"
                                 z3="-0.788953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.619922"
                                 y3="0.797289"
                                 z3="-1.84719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.77812"
                                 y3="-1.697275"
                                 z3="0.613558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.671459"
                                 y3="-0.103609"
                                 z3="1.408402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.318404"
                                 y3="0.568611"
                                 z3="-0.857305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.363815"
                                 y3="-0.742318"
                                 z3="-1.587457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.219215"
                                 y3="2.313076"
                                 z3="-1.265801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.543659"
                                 y3="2.625722"
                                 z3="0.455946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.382271"
                                 y3="-0.451198"
                                 z3="-2.020492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.442951"
                                 y3="-1.710814"
                                 z3="1.343706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.629387"
                                 y3="1.431426"
                                 z3="-1.516614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.931867"
                                 y3="1.878407"
                                 z3="0.189505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.553929"
                                 y3="3.141605"
                                 z3="-1.008622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O2/c1-2-10(7-5-3-4-6-7)8(13)11-9(14)12-10/h7,11-12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,10,7,8,5,12,13,6,4,3,1,2/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:30O1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s11;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9343352 0.5296605 0.4775847</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= 6786 NPrTT= 34272 LenC2= 6445 LenP2D= 22122.</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= 172 RedAO= T EigKep= 1.52D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30.</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">-649.429377535089</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.204240471992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.225137063097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.675637698121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.471397226129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.792557898091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116920199970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.817142771599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024584873508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.827906145678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010763374079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828296092544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389946866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828349767594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053675050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828356320227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006552634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652490329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296170102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652292465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652717723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652846139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652884669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652886166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652886219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652886264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.828652886248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-649.828652886</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">6.466583848036e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.439914338824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180877886155e+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=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   939524096 MDV=   828729502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729502 LenY=   828699477</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=  14878 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523620 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=113282456.</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= 14878 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 1.39D+02 5.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 1.72D+01 1.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 7.18D-02 3.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 3.70D-05 5.87D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 3.56D-09 6.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 2.50D-13 6.25D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 2.67D-16 1.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 415 with 93 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 120.20 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">127.062 8.396 120.837 -0.647 4.990 112.687</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">181.858 33.818 217.961 1.387 34.075 217.493</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">PT1653.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 22:03:52 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.76210 -18.75092 -14.05386 -14.03896 -10.04490 -10.02424 -9.97368 -9.91804 -9.91400 -9.90560 -9.89910 -9.89652 -9.89567 -9.89237 -0.99029 -0.96455 -0.90196 -0.83565 -0.76925 -0.72726 -0.67154 -0.64834 -0.62682 -0.60159 -0.58377 -0.54385 -0.51931 -0.51505 -0.47114 -0.46433 -0.45322 -0.43488 -0.42314 -0.40051 -0.38797 -0.38112 -0.37722 -0.37142 -0.36494 -0.35475 -0.34863 -0.32312 -0.31402 -0.30706 -0.30286 -0.29848 -0.29471 -0.28843 -0.28335 -0.25264 -0.24179 -0.23043 -0.21878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.06072 0.00353 0.03795 0.06230 0.07580 0.07982 0.08457 0.09277 0.09671 0.10326 0.11097 0.11983 0.13134 0.14057 0.14536 0.15272 0.15967 0.16241 0.16980 0.17412 0.17758 0.17871 0.19198 0.19586 0.20905 0.21452 0.22090 0.22707 0.23346 0.24568 0.25249 0.26152 0.26778 0.27040 0.27858 0.28587 0.30570 0.31045 0.31801 0.33001 0.34344 0.36383 0.37001 0.37722 0.37830 0.38794 0.40639 0.40982 0.43023 0.43674 0.43835 0.45950 0.47177 0.47706 0.48195 0.49410 0.50888 0.51600 0.53096 0.54511 0.56401 0.58249 0.59365 0.62714 0.67052 0.67992 0.69243 0.72282 0.75568 0.78387 0.79544 0.81123 0.82733 0.83873 0.85696 0.87525 0.88341 0.91879 0.92225 0.95683 0.96044 0.98173 0.99003 1.00966 1.03868 1.06186 1.07878 1.08242 1.09919 1.10509 1.13049 1.14736 1.17819 1.20031 1.22143 1.22690 1.24158 1.27056 1.32652 1.41642 1.46562 1.47093 1.51281 1.64078 1.75070 22.36530 22.41584 22.52782 22.56401 22.60943 22.61153 22.65098 22.66495 22.68236 22.68546 31.45805 31.51708 41.52966 41.55857</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N N 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="30">-0.215736 -0.231862 -0.446951 -0.408654 -0.053756 0.226313 -0.471326 -0.478667 -0.437961 -0.435795 -0.404679 0.124661 0.153675 -0.705586 0.252283 0.212645 0.245598 0.227216 0.192795 0.223825 0.205837 0.217978 0.211905 0.223018 0.230017 0.316437 0.345421 0.222912 0.237551 0.220884</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.215736 -0.231862 -0.130513 -0.063234 0.198528 0.226313 -0.013082 -0.058656 -0.008299 -0.005912 0.048355 0.124661 0.153675 -0.024238</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">9.54254045e-01 8.34917571e-01 -5.24481838e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.27061791e+02 8.39620509e+00 1.20836755e+02 -6.47402790e-01 4.99003036e+00 1.12687244e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.4500 -0.0007 -0.0007 -0.0005 7.1617 8.7911 44.1461 68.4338 79.5231</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">44.0206 68.4183 79.5127 101.2457 124.3293 150.6121 163.4078 190.3258 226.4352 269.4499 278.4672 305.9310 337.0746 387.8216 459.6594 497.8945 521.2684 579.0219 601.7762 617.2853 625.7889 658.9304 705.2713 731.8363 740.3576 784.9760 804.0487 848.7633 871.5227 901.8410 927.4165 947.8864 958.7830 971.0096 993.1296 1002.2540 1041.2525 1062.1868 1086.8243 1091.6845 1125.2220 1135.3408 1172.9858 1185.2869 1202.2340 1217.0945 1241.9889 1268.5888 1274.8416 1293.7435 1299.0527 1306.2924 1308.5001 1311.7386 1319.3857 1321.1924 1342.4728 1365.0435 1393.2630 1460.4963 1469.0231 1470.5570 1474.9395 1479.5663 1486.2526 1489.7391 1674.9462 1717.9363 2981.3379 2985.9486 2986.0610 2991.8878 2993.3113 2995.5113 3004.7148 3043.3329 3048.7903 3060.5892 3063.9860 3078.5386 3082.7073 3086.1600 3586.9016 3608.7468</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">2.8788 4.3473 2.7227 2.3500 3.9218 3.1643 5.8722 1.6302 1.6317 2.0780 3.7427 3.4811 3.7924 6.8929 1.2844 1.9068 3.4957 2.4279 6.0024 4.0448 2.4483 1.5234 6.7912 4.0332 2.4824 1.3127 1.7266 2.0096 3.0843 2.4900 2.1603 1.7043 2.3459 2.1262 1.7400 1.4584 2.4438 1.9703 3.0923 2.5686 2.3798 2.3256 1.5902 2.0177 1.7408 2.0522 1.2483 1.2507 1.3290 1.2074 1.6367 1.7024 1.3661 1.5647 2.8029 1.4972 1.5664 1.6585 1.2182 1.0852 1.0886 1.0810 1.0873 1.0422 1.0512 1.1004 8.3762 9.3992 1.0629 1.0398 1.0641 1.0647 1.0613 1.0750 1.0652 1.0986 1.1006 1.0983 1.1024 1.1045 1.0993 1.1009 1.0802 1.0794</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0033 0.0120 0.0101 0.0142 0.0357 0.0423 0.0924 0.0348 0.0493 0.0889 0.1710 0.1920 0.2539 0.6108 0.1599 0.2785 0.5596 0.4796 1.2807 0.9081 0.5649 0.3897 1.9902 1.2727 0.8017 0.4766 0.6577 0.8530 1.3803 1.1932 1.0948 0.9022 1.2706 1.1812 1.0111 0.8631 1.5611 1.3097 2.1521 1.8036 1.7753 1.7662 1.2891 1.6702 1.4824 1.7911 1.1345 1.1859 1.2726 1.1907 1.6273 1.7116 1.3781 1.5863 2.8748 1.5398 1.6633 1.8207 1.3933 1.3639 1.3841 1.3774 1.3936 1.3442 1.3681 1.4388 13.8452 16.3439 5.5662 5.4622 5.5901 5.6153 5.6024 5.6831 5.6664 5.9949 6.0277 6.0613 6.0974 6.1675 6.1552 6.1776 8.1883 8.2822</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1020 0.2227 0.0649 0.1326 2.0212 1.1355 0.9389 0.5124 0.5206 0.8088 3.8987 0.7529 2.2808 12.8120 89.3726 31.3304 7.0729 0.5103 14.3091 9.3009 31.1472 111.2718 18.4919 34.8598 22.5599 11.6181 1.0614 2.4424 3.0148 3.0757 6.8197 4.2123 2.0353 20.3717 2.3409 9.8480 2.1046 3.6154 6.3021 1.2739 24.2357 6.3238 1.9030 2.1201 20.8709 35.2973 8.9438 2.2358 2.3750 10.2684 48.2184 51.4885 3.3655 9.1840 104.9080 4.2628 6.1274 6.9774 11.6639 5.8178 6.0294 5.8844 11.2195 13.0083 10.3271 2.9463 475.8669 406.0439 48.4291 14.1708 24.7416 29.6773 12.3541 28.6628 45.3201 11.7932 3.7161 23.1778 23.5008 77.6730 36.5180 36.6651 67.4593 31.6815</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 7 7 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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</module>
