<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117007</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.99094"
                        y3="0.81559"
                        z3="0.91446"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.29941"
                        y3="-0.5647"
                        z3="-0.6314"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.41116"
                        y3="-1.43326"
                        z3="-0.75754"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.29715"
                        y3="-0.21885"
                        z3="-0.5448"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29891"
                        y3="0.5843"
                        z3="0.44144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60609"
                        y3="-0.60878"
                        z3="-0.27983"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.94463"
                        y3="1.27876"
                        z3="-0.08849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.29585"
                        y3="1.48296"
                        z3="0.81586"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.24858"
                        y3="0.57123"
                        z3="0.2722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95603"
                        y3="-0.88995"
                        z3="-0.56383"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.95469"
                        y3="0.02431"
                        z3="-0.17569"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.63039"
                        y3="1.21055"
                        z3="0.5195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.3931"
                        y3="-1.46054"
                        z3="-0.36609"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.60887"
                        y3="1.03189"
                        z3="-1.11214"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.00931"
                        y3="2.37213"
                        z3="0.03675"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.01923"
                        y3="2.38643"
                        z3="1.35935"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.23189"
                        y3="0.21313"
                        z3="1.31902"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.13499"
                        y3="1.20263"
                        z3="0.09639"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.21889"
                        y3="-1.78862"
                        z3="-1.10899"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.40469"
                        y3="1.91054"
                        z3="0.80982"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.18589"
                        y3="-2.37711"
                        z3="-1.01562"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.35698"
                        y3="-1.29616"
                        z3="-0.40007"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.01046"
                        y3="0.25874"
                        z3="-0.01581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.54698"
                        y3="-1.1698"
                        z3="-0.7672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.35072"
                        y3="-0.94322"
                        z3="-0.47636"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.27627"
                        y3="-2.22188"
                        z3="-1.14739"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.29622"
                        y3="-1.90443"
                        z3="0.62903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H14N2O2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,7,10,11,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:27OONNC3C3CC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1;s5;s2s7;s6;s4s10;s8s11;s2;s7;s7;s8;s9;s9;s10;s12;s3;s3;s4;s4;s13;s13;s13;/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-22995.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=000117007.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">000117007</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 14 12 12 12 12 12 12 12 12 12 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="27">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 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="27">0 0 2 2 0 0 0 0 0 0 0 0 0 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="27">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 7 9 13 6 21 22 11 23 24 6 8 10 9 14 15 12 16 17 18 11 19 12 20 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3932 1.4594 1.4524 1.4384 1.3938 1.0041 1.0204 1.4134 1.0083 1.0081 1.4276 1.3934 1.4079 1.5268 1.1052 1.1024 1.3939 1.09 1.1065 1.1024 1.4085 1.0835 1.4127 1.0834 1.094 1.0971 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 9 6 6 21 11 11 23 1 1 6 3 3 5 1 1 1 9 9 14 5 5 12 2 2 2 7 7 17 6 6 11 4 4 10 8 8 11 2 2 2 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 13 21 22 22 23 24 24 6 8 8 5 10 10 9 14 15 14 15 15 12 16 16 7 17 18 17 18 18 11 19 19 10 12 12 11 20 20 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.1102 113.5128 118.711 118.4864 115.1066 116.964 117.0851 112.782 120.63 117.6515 121.3855 120.6955 120.8318 118.3691 104.3992 111.5357 105.9634 112.0091 112.4995 110.1558 120.1199 119.1413 120.7263 104.2032 109.6339 108.6989 111.1371 112.558 110.3873 119.6451 119.9861 120.3338 119.3285 119.4086 121.1927 119.2426 120.0661 120.6863 110.6375 102.7011 110.6808 110.4612 111.1678 110.9031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 5 5 5 13 13 13 9 9 9 21 21 22 22 23 23 24 24 1 1 8 8 1 1 6 6 3 3 5 5 1 1 1 14 14 14 15 15 15 5 5 16 16 6 6 19 19 4 4 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 7 7 7 9 9 9 13 13 13 6 6 6 6 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">6 8 9 14 15 7 17 18 25 26 27 5 10 5 10 10 12 10 12 3 10 3 10 12 16 12 16 11 19 11 19 2 17 18 2 17 18 2 17 18 11 20 11 20 4 12 4 12 8 20 8 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">78.332 -108.2037 -141.719 -20.5701 99.3094 -173.7627 -54.7354 66.0101 -60.9176 -178.8089 62.7662 162.3052 -21.4557 14.3482 -169.4127 160.2832 -22.7275 21.8542 -161.1565 -12.912 170.7581 173.8706 -2.4594 -171.6839 7.0422 1.7282 -179.5457 -174.1289 3.7249 2.1958 -179.9504 98.6483 -19.3507 -143.7554 -22.1858 -140.1848 95.4106 -146.9154 95.0855 -29.3191 -0.7195 -179.9158 -179.4252 1.3786 175.658 -1.276 -2.1882 -179.1221 -176.4282 2.7629 0.5034 179.6945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5671 NPrTT= 28756 LenC2= 5231 LenP2D= 17766.</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= 158 RedAO= T EigKep= 4.22D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 133</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="75">0.00360 0.00465 0.00968 0.01186 0.01275 0.01528 0.01726 0.01807 0.01847 0.01882 0.01954 0.01970 0.01982 0.02053 0.02118 0.02172 0.02198 0.05367 0.05714 0.05998 0.06545 0.07345 0.10087 0.10524 0.10970 0.11153 0.13753 0.13833 0.15922 0.15963 0.15982 0.15999 0.16001 0.16002 0.16029 0.16124 0.16493 0.16798 0.21892 0.22491 0.23171 0.23932 0.24471 0.25010 0.25101 0.25582 0.27060 0.32240 0.32950 0.33166 0.33454 0.33568 0.33968 0.34073 0.34369 0.34797 0.35441 0.35585 0.37327 0.38652 0.39089 0.40723 0.41320 0.42862 0.43243 0.44059 0.44572 0.45015 0.45838 0.46276 0.46305 0.46641 0.46995 0.47587 0.68999</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.00586852D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00245840 0.00000577 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002633 0.00002577 0.00002577</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">2.70051 2.79881 2.78017 2.76269 2.62791 1.91938 1.94165 2.64992 1.91771 1.91782 2.70773 2.65311 2.68663 2.87714 2.09225 2.09585 2.66681 2.07100 2.09913 2.10146 2.68415 2.07573 2.69359 2.07084 2.09769 2.08142 2.09712 2.01567 1.96782 2.09048 2.11364 2.07547 2.10362 2.11128 2.06737 2.07605 2.10231 2.10267 2.09258 2.12775 2.06284 1.87558 1.93377 1.90612 1.92903 1.91854 1.90068 2.11587 2.06410 2.10312 1.88400 1.92185 1.91494 1.90658 1.93235 1.90412 2.11588 2.07993 2.08730 2.09727 2.09785 2.08806 2.08096 2.10279 2.09943 1.94154 1.85868 1.94124 1.90675 1.90399 1.91090 1.39127 -1.82039 -2.51496 -0.40588 1.68770 -2.92957 -0.84960 1.24641 -1.07271 3.13448 1.05364 -3.08396 0.06387 -0.03447 3.11336 3.11785 -0.01991 0.02304 -3.11472 -0.04974 3.08585 -3.12125 0.01434 -3.07809 0.04804 -0.00764 3.11848 3.12529 -0.00243 -0.01017 -3.13789 1.29756 -0.79209 -2.88934 -0.81451 -2.90415 1.28178 -2.91308 1.28046 -0.81679 -0.00357 3.13489 -3.12936 0.00910 -3.13852 -0.00074 -0.01086 3.12692 -3.13768 0.00704 0.00773 -3.13073</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">0.00002 0.00011 0.00012 0.00004 -0.00004 -0.00002 0.00004 -0.00006 -0.00002 -0.00001 0.00008 0.00004 0.00007 -0.00012 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00006 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00006 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00006 -0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00011 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00006 0.00005 0.00005 0.00002 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">-0.00026 0.00003 0.00002 0.00013 0.00018 0.00001 0.00008 0.00003 0.00001 0.00001 -0.00026 0.00015 0.00005 -0.00008 0.00020 -0.00019 -0.00004 -0.00001 0.00012 -0.00014 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00010 -0.00019 -0.00024 0.00053 -0.00031 -0.00007 -0.00015 -0.00009 0.00033 -0.00010 -0.00020 0.00015 -0.00028 0.00012 -0.00045 0.00026 0.00001 -0.00032 0.00070 -0.00020 0.00014 -0.00018 0.00004 -0.00070 0.00032 -0.00022 -0.00038 0.00089 0.00009 0.00006 -0.00011 0.00004 0.00007 0.00004 -0.00011 -0.00001 -0.00005 0.00006 -0.00010 0.00003 -0.00006 0.00006 -0.00004 0.00012 -0.00217 -0.00172 -0.00011 -0.00063 -0.00070 -0.00091 -0.00161 -0.00144 -0.00021 -0.00025 -0.00038 -0.00277 -0.00300 0.00075 0.00053 0.00117 0.00134 -0.00295 -0.00277 0.00076 0.00097 0.00030 0.00051 -0.00048 -0.00049 0.00000 0.00000 -0.00049 -0.00013 -0.00071 -0.00034 0.00119 0.00145 0.00102 0.00135 0.00160 0.00117 0.00134 0.00159 0.00117 -0.00033 0.00011 -0.00032 0.00012 0.00057 0.00040 0.00020 0.00003 -0.00005 -0.00049 0.00013 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">0.00006 0.00020 0.00039 0.00011 -0.00016 0.00001 0.00003 -0.00013 -0.00004 -0.00002 0.00028 0.00006 0.00012 -0.00015 -0.00020 0.00013 -0.00005 0.00005 -0.00011 0.00007 0.00000 0.00005 0.00014 0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00012 -0.00005 0.00000 0.00039 0.00005 0.00010 0.00017 0.00030 -0.00032 -0.00004 0.00008 -0.00007 0.00000 -0.00003 -0.00007 -0.00007 0.00000 -0.00004 0.00021 0.00000 -0.00007 0.00008 0.00006 -0.00025 0.00016 0.00016 -0.00024 0.00009 -0.00002 -0.00005 0.00008 0.00006 -0.00006 0.00000 0.00007 -0.00004 -0.00003 -0.00004 -0.00013 0.00010 0.00003 0.00011 -0.00009 -0.00078 -0.00173 -0.00013 -0.00019 -0.00002 -0.00131 -0.00122 -0.00116 0.00020 0.00026 0.00039 -0.00237 -0.00244 0.00207 0.00201 0.00324 0.00370 -0.00467 -0.00421 -0.00070 -0.00064 0.00027 0.00032 0.00057 0.00060 -0.00038 -0.00036 0.00000 -0.00015 -0.00006 -0.00021 -0.00130 -0.00113 -0.00120 -0.00119 -0.00103 -0.00110 -0.00143 -0.00126 -0.00133 0.00017 -0.00030 0.00014 -0.00032 0.00031 -0.00014 0.00045 0.00000 -0.00036 0.00011 0.00010 0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">-0.00020 0.00023 0.00041 0.00024 0.00002 0.00002 0.00010 -0.00010 -0.00003 -0.00001 0.00002 0.00021 0.00017 -0.00023 0.00001 -0.00006 -0.00009 0.00004 0.00001 -0.00007 -0.00005 0.00005 0.00015 0.00004 0.00005 -0.00006 -0.00001 0.00008 -0.00007 -0.00020 0.00062 0.00017 0.00011 0.00008 0.00021 0.00063 -0.00042 -0.00024 0.00023 -0.00035 0.00012 -0.00048 0.00019 -0.00006 -0.00032 0.00066 0.00001 0.00014 -0.00025 0.00011 -0.00064 0.00007 -0.00005 -0.00022 0.00065 0.00018 0.00004 -0.00016 0.00012 0.00014 -0.00002 -0.00012 0.00006 -0.00008 0.00003 -0.00013 -0.00010 0.00004 0.00009 0.00007 0.00003 -0.00295 -0.00345 -0.00024 -0.00082 -0.00072 -0.00222 -0.00283 -0.00259 -0.00001 0.00001 0.00002 -0.00515 -0.00543 0.00282 0.00254 0.00440 0.00503 -0.00761 -0.00698 0.00006 0.00033 0.00056 0.00083 0.00009 0.00011 -0.00038 -0.00036 -0.00050 -0.00027 -0.00078 -0.00055 -0.00010 0.00031 -0.00018 0.00015 0.00057 0.00008 -0.00008 0.00033 -0.00016 -0.00016 -0.00018 -0.00017 -0.00020 0.00088 0.00026 0.00065 0.00003 -0.00040 -0.00038 0.00022 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">2.70031 2.79904 2.78058 2.76293 2.62794 1.91940 1.94175 2.64982 1.91769 1.91781 2.70775 2.65332 2.68680 2.87691 2.09226 2.09579 2.66672 2.07103 2.09914 2.10139 2.68411 2.07578 2.69373 2.07088 2.09775 2.08136 2.09711 2.01575 1.96774 2.09028 2.11426 2.07565 2.10374 2.11136 2.06758 2.07668 2.10190 2.10243 2.09281 2.12741 2.06296 1.87510 1.93397 1.90606 1.92871 1.91920 1.90069 2.11601 2.06385 2.10323 1.88336 1.92192 1.91489 1.90636 1.93300 1.90430 2.11591 2.07977 2.08742 2.09741 2.09782 2.08795 2.08102 2.10271 2.09945 1.94141 1.85858 1.94127 1.90684 1.90406 1.91093 1.38832 -1.82384 -2.51520 -0.40670 1.68698 -2.93179 -0.85242 1.24382 -1.07272 3.13449 1.05365 -3.08911 0.05844 -0.03165 3.11590 3.12225 -0.01488 0.01543 -3.12170 -0.04969 3.08617 -3.12069 0.01517 -3.07800 0.04815 -0.00802 3.11813 3.12479 -0.00270 -0.01095 -3.13844 1.29746 -0.79177 -2.88952 -0.81435 -2.90358 1.28186 -2.91316 1.28079 -0.81695 -0.00373 3.13470 -3.12953 0.00890 -3.13764 -0.00049 -0.01021 3.12694 -3.13808 0.00666 0.00795 -3.13049</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">0.000118 0.000033 0.008695 0.002458</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.232484e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 7 9 13 6 21 22 11 23 24 6 8 10 9 14 15 12 16 17 18 11 19 12 20 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.429 1.4811 1.4712 1.462 1.3906 1.0157 1.0275 1.4023 1.0148 1.0149 1.4329 1.404 1.4217 1.5225 1.1072 1.1091 1.4112 1.0959 1.1108 1.112 1.4204 1.0984 1.4254 1.0958 1.1101 1.1014 1.1097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 9 6 6 21 11 11 23 1 1 6 3 3 5 1 1 1 9 9 14 5 5 12 2 2 2 7 7 17 6 6 11 4 4 10 8 8 11 2 2 2 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 13 21 22 22 23 24 24 6 8 8 5 10 10 9 14 15 14 15 15 12 16 16 7 17 18 17 18 18 11 19 19 10 12 12 11 20 20 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.4896 112.7477 119.7754 121.1024 118.9159 120.5286 120.9673 118.4514 118.9491 120.4537 120.4741 119.8959 121.9113 118.1919 107.4626 110.7971 109.2126 110.5255 109.9241 108.9007 121.2304 118.264 120.4996 107.9451 110.1139 109.7182 109.2389 110.7155 109.0979 121.2309 119.1712 119.5932 120.1648 120.1977 119.6371 119.2304 120.481 120.2884 111.2423 106.4945 111.2247 109.2485 109.0907 109.4865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 5 5 5 13 13 13 9 9 9 21 21 22 22 23 23 24 24 1 1 8 8 1 1 6 6 3 3 5 5 1 1 1 14 14 14 15 15 15 5 5 16 16 6 6 19 19 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 7 7 7 9 9 9 13 13 13 6 6 6 6 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">6 8 9 14 15 7 17 18 25 26 27 5 10 5 10 10 12 10 12 3 10 3 10 12 16 12 16 11 19 11 19 2 17 18 2 17 18 2 17 18 11 20 11 20 4 12 4 12 8 20 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">79.7139 -104.3008 -144.0968 -23.2554 96.6982 -167.852 -48.6783 71.4141 -61.4618 179.5924 60.3689 -176.698 3.6592 -1.9749 178.3824 178.6394 -1.1409 1.3202 -178.4601 -2.85 176.806 -178.8345 0.8215 -176.3618 2.7522 -0.438 178.676 179.0658 -0.1392 -0.5828 -179.7878 74.3445 -45.3833 -165.547 -46.6677 -166.3955 73.4407 -166.9072 73.365 -46.7987 -0.2046 179.6157 -179.2989 0.5214 -179.8242 -0.0427 -0.6225 179.1591 -179.7758 0.4036 0.4427</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.990936"
                                 y3="0.815591"
                                 z3="0.914457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.299413"
                                 y3="-0.564695"
                                 z3="-0.631396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.411158"
                                 y3="-1.433259"
                                 z3="-0.757536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.297151"
                                 y3="-0.218846"
                                 z3="-0.544804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.298912"
                                 y3="0.584304"
                                 z3="0.441442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.606088"
                                 y3="-0.608777"
                                 z3="-0.279826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.94463"
                                 y3="1.278763"
                                 z3="-0.088491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.295845"
                                 y3="1.482957"
                                 z3="0.815862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.248581"
                                 y3="0.571225"
                                 z3="0.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.956032"
                                 y3="-0.889953"
                                 z3="-0.563834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.954685"
                                 y3="0.024308"
                                 z3="-0.175685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.63039"
                                 y3="1.210552"
                                 z3="0.5195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.393102"
                                 y3="-1.460541"
                                 z3="-0.366086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.608869"
                                 y3="1.031894"
                                 z3="-1.112135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.009306"
                                 y3="2.372126"
                                 z3="0.036749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.019234"
                                 y3="2.38643"
                                 z3="1.359351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.231893"
                                 y3="0.213131"
                                 z3="1.319018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.134987"
                                 y3="1.202631"
                                 z3="0.096388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.218894"
                                 y3="-1.788622"
                                 z3="-1.108985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.40469"
                                 y3="1.910538"
                                 z3="0.809822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.185894"
                                 y3="-2.377107"
                                 z3="-1.01562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.356981"
                                 y3="-1.296157"
                                 z3="-0.40007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.010458"
                                 y3="0.258739"
                                 z3="-0.015807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.546983"
                                 y3="-1.169799"
                                 z3="-0.767196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.350717"
                                 y3="-0.943217"
                                 z3="-0.476362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.276273"
                                 y3="-2.221885"
                                 z3="-1.14739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.296222"
                                 y3="-1.904431"
                                 z3="0.629033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,7,10,11,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:27OONNC3C3CC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1;s5;s2s7;s6;s4s10;s8s11;s2;s7;s7;s8;s9;s9;s10;s12;s3;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.102244 0.000000 2.861648 3.018664 0.000000 5.582416 7.604926 4.867055 0.000000 1.393178 3.926719 2.452001 4.195670 0.000000 2.450637 3.921541 1.393832 3.721049 1.427595 0.000000 1.459440 2.351281 3.186569 6.435129 2.407609 3.178927 0.000000 2.384212 5.234867 3.727433 3.708825 1.393428 2.460010 3.370494 0.000000 2.359909 1.452372 3.623435 7.630844 3.551552 4.068859 1.526760 4.666758 0.000000 3.711987 5.265934 2.436450 2.435485 2.435171 1.407860 4.488256 2.823138 5.470100 0.000000 4.169228 6.298281 3.713752 1.413360 2.783446 2.434656 5.058117 2.421275 6.243415 1.408489 0.000000 3.664149 6.295921 4.227478 2.440085 2.415382 2.836667 4.615746 1.393932 5.918800 2.457741 1.412666 0.000000 4.288974 1.438431 4.001232 8.780333 5.181553 5.071966 3.684543 6.513471 2.417728 6.377788 7.498733 7.566270 0.000000 2.129719 2.374478 2.763554 6.063603 2.500713 2.879336 1.105227 3.515394 2.194825 4.086887 4.766361 4.545929 3.810613 0.000000 2.056757 3.276540 4.203085 6.842714 2.947534 3.978227 1.102411 3.510222 2.198746 5.169697 5.495324 4.807191 4.531456 1.810112 0.000000 2.589643 5.596689 4.595352 4.599784 2.146877 3.439310 3.479607 1.090026 4.763519 3.912917 3.417883 2.164223 6.860736 3.853561 3.304775 0.000000 2.355529 2.100878 3.870300 7.768329 3.657115 4.238152 2.184880 4.729274 1.106498 5.628187 6.367381 6.000037 2.643702 3.035636 2.792882 4.774614 0.000000 3.271711 2.085976 4.641552 8.575120 4.490084 5.089256 2.199464 5.485450 1.102406 6.474204 7.192073 6.778600 2.715325 2.805522 2.426890 5.437136 1.813702 0.000000 4.602092 5.672548 2.677120 2.664892 3.423585 2.163488 5.271166 3.906441 6.113087 1.083463 2.167753 3.437490 6.661684 4.754691 6.041706 4.996291 6.293909 7.125470 0.000000 4.531157 7.290328 5.310206 2.676896 3.397125 3.920007 5.460891 2.151764 6.807996 3.439228 2.175222 1.083424 8.576275 5.440745 5.488357 2.493763 6.869112 7.606369 4.332634 0.000000 3.816623 3.623046 1.004092 4.997745 3.335869 2.072588 4.161503 4.522164 4.441981 2.646429 4.041723 4.812416 4.354605 3.695330 5.194952 5.457482 4.630116 5.444853 2.477506 5.882893 0.000000 2.514249 2.088442 1.020373 5.757669 2.643153 2.083408 2.659441 4.029820 2.741754 3.341837 4.514913 4.798784 3.040758 2.447510 3.751352 4.722648 2.957788 3.769314 3.678582 5.866877 1.708449 0.000000 6.098541 8.373228 5.727734 1.008331 4.744864 4.496751 7.029864 3.998591 8.269965 3.308979 2.075264 2.618630 9.565854 6.753902 7.331184 4.727367 8.349862 9.194710 3.630366 2.447160 5.911800 6.565793 0.000000 6.118683 7.870865 4.965145 1.008060 4.752241 4.010353 6.971165 4.484761 8.054957 2.613943 2.076340 3.315869 8.953800 6.546827 7.495097 5.441873 8.171640 9.041615 2.433056 3.644214 4.890750 5.916717 1.679320 0.000000 4.902599 2.091689 4.971765 9.675265 5.924018 5.969422 4.085226 7.192562 2.696823 7.307467 8.366972 8.326376 1.093989 4.278633 4.734956 7.418401 3.008313 2.531937 7.642901 9.298136 5.387229 4.010027 10.440822 9.904564 0.000000 4.926552 1.991679 3.963967 8.824901 5.597446 5.214617 4.337322 6.973429 3.297401 6.399704 7.633895 7.890636 1.097146 4.207537 5.257971 7.454040 3.619834 3.646129 6.509715 8.938948 4.095444 3.152416 9.678706 8.893890 1.799917 0.000000 4.290093 2.092176 4.151903 8.835448 5.229173 5.151445 4.022132 6.540682 2.711781 6.445369 7.546076 7.595595 1.093931 4.344599 4.885665 6.870147 2.468389 3.156508 6.743949 8.595971 4.452314 3.173041 9.576503 8.982840 1.804935 1.804676 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0127724 0.3874745 0.3333409</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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>
                     </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="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">1.13228 0.85943 0.93726 0.91499 1.00419 1.31901 1.12805 0.19045 0.44922 0.36764 1.13235 0.85942 0.94252 0.90005 1.15814 1.06306 1.20815 0.36832 0.24313 0.41850 1.15909 0.83125 0.81763 0.78388 0.98924 0.99884 1.15966 0.20708 0.22625 0.50018 1.15915 0.83123 0.82363 0.77781 0.94328 1.02237 1.16442 0.18892 0.25604 0.49267 1.17427 0.81405 0.75702 0.30753 0.78193 0.91546 0.89245 -0.01756 0.02704 0.17692 1.17439 0.81398 0.76589 0.32263 0.89611 0.85694 0.82235 -0.08450 0.02262 0.09210 1.17441 0.81406 0.74894 0.63284 0.80308 0.93210 0.86031 0.04423 0.17681 0.14061 1.17436 0.81405 0.75326 0.51919 0.92551 0.89413 0.81202 0.02309 0.18136 0.23771 1.17443 0.81414 0.75298 0.59574 0.93270 0.78930 0.87047 0.13253 0.06940 0.14161 1.17419 0.81418 0.73504 0.52723 0.89768 0.90286 0.87900 0.17139 0.20325 0.27325 1.17443 0.81409 0.76993 0.31550 0.83371 0.91189 0.81685 -0.07830 -0.12721 0.08752 1.17424 0.81421 0.73991 0.51197 0.92153 0.88471 0.85830 0.16962 0.11942 0.24760 1.17433 0.81432 0.75241 0.64817 0.82629 0.86186 0.96555 0.11551 0.14199 0.19928 0.50845 0.23916 0.51785 0.26994 0.51609 0.24525 0.51126 0.25968 0.51842 0.28726 0.52041 0.25994 0.52071 0.25676 0.50702 0.21382 0.48378 0.16597 0.50612 0.21090 0.50691 0.21343 0.51874 0.27079 0.51582 0.25188 0.51857 0.27160</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5020 -1.8882 0.2780</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4287</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.9497 -67.2823 -84.9835</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8335 -0.9501 3.7563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.1222 0.7895 -16.9116 1.8335 -0.9501 3.7563</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.9159 -20.3979 12.6923 -3.5855 -25.5117 22.7341 -1.5499 -6.0900 -2.3476 -12.0372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2653.0586 -555.5489 -265.0456 128.8603 -38.5058 119.3516 -73.1712 11.2501 -115.5349 -585.1711 -658.8183 -132.2202 8.6039 -1.3053 41.6091</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="1.05643"
                                 y3="0.689991"
                                 z3="0.922799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.240843"
                                 y3="-0.705524"
                                 z3="-0.500666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.380336"
                                 y3="-1.488149"
                                 z3="-0.733641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.352166"
                                 y3="-0.220011"
                                 z3="-0.496846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.301134"
                                 y3="0.495391"
                                 z3="0.521136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.627323"
                                 y3="-0.635519"
                                 z3="-0.29603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.941994"
                                 y3="1.297682"
                                 z3="-0.097031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.311413"
                                 y3="1.350224"
                                 z3="0.989867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.315182"
                                 y3="0.656739"
                                 z3="0.049932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.992411"
                                 y3="-0.852239"
                                 z3="-0.62891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.012283"
                                 y3="0.016907"
                                 z3="-0.157781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.666706"
                                 y3="1.128229"
                                 z3="0.665178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.409766"
                                 y3="-1.516159"
                                 z3="-0.163339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.541998"
                                 y3="1.129308"
                                 z3="-1.115599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.013014"
                                 y3="2.389387"
                                 z3="0.085127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.02351"
                                 y3="2.191592"
                                 z3="1.630383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.588446"
                                 y3="0.61946"
                                 z3="1.12596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.083635"
                                 y3="1.242492"
                                 z3="-0.500532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.260987"
                                 y3="-1.716353"
                                 z3="-1.251584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.445996"
                                 y3="1.799709"
                                 z3="1.042925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.15398"
                                 y3="-2.260036"
                                 z3="-1.35379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.365647"
                                 y3="-1.306077"
                                 z3="-0.506218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.087379"
                                 y3="0.385419"
                                 z3="-0.146476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.613887"
                                 y3="-1.020762"
                                 z3="-1.062755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.339228"
                                 y3="-1.07436"
                                 z3="-0.579427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.244464"
                                 y3="-2.506737"
                                 z3="-0.61567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.519833"
                                 y3="-1.624706"
                                 z3="0.935588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,7,10,11,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:27OONNC3C3CC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1;s5;s2s7;s6;s4s10;s8s11;s2;s7;s7;s8;s9;s9;s10;s12;s3;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.957258 0.000000 2.818721 2.974773 0.000000 5.665369 7.608517 4.905184 0.000000 1.429050 3.877096 2.444032 4.237800 0.000000 2.465268 3.874208 1.390633 3.753323 1.432869 0.000000 1.481069 2.421315 3.256517 6.486887 2.461184 3.221531 0.000000 2.459082 5.212564 3.726775 3.731238 1.403963 2.462658 3.430563 0.000000 2.421769 1.471205 3.718581 7.736658 3.650453 4.163288 1.522515 4.771769 0.000000 3.752560 5.236881 2.458715 2.446548 2.449312 1.421704 4.514931 2.816921 5.559531 0.000000 4.263229 6.304051 3.755885 1.402278 2.835525 2.476450 5.117513 2.446996 6.363123 1.420393 0.000000 3.757681 6.294520 4.252834 2.451290 2.452991 2.862483 4.674376 1.411214 6.031900 2.459998 1.425384 0.000000 4.158324 1.461951 4.069684 8.863560 5.167922 5.115213 3.743260 6.502148 2.442352 6.453326 7.578729 7.599716 0.000000 2.140991 2.575039 2.889018 6.078214 2.545170 2.914149 1.107172 3.552991 2.173929 4.081108 4.785010 4.569941 4.016141 0.000000 2.122427 3.380709 4.286176 6.903852 3.022021 4.033202 1.109074 3.598643 2.167706 5.202060 5.562489 4.881267 4.589057 1.803164 0.000000 2.661133 5.578472 4.593461 4.628270 2.151594 3.443920 3.546441 1.095924 4.865989 3.912555 3.447028 2.182306 6.818016 3.905214 3.412831 0.000000 2.541133 2.126575 4.265220 8.148101 3.938279 4.622742 2.160208 4.955921 1.110810 6.032532 6.751347 6.292702 2.626352 3.077740 2.588042 4.898590 0.000000 3.390442 2.122514 4.607077 8.561639 4.563788 5.075615 2.180019 5.598163 1.112042 6.428275 7.209132 6.851207 2.798252 2.617448 2.438408 5.614669 1.810761 0.000000 4.639363 5.644093 2.701283 2.679870 3.446066 2.179482 5.299288 3.915315 6.198319 1.098430 2.182898 3.454017 6.761900 4.751734 6.075442 5.010900 6.732355 7.040815 0.000000 4.638722 7.305661 5.348553 2.696536 3.444367 3.958289 5.530096 2.182040 6.928632 3.455542 2.192758 1.095843 8.611797 5.476198 5.573678 2.523315 7.133250 7.706367 4.362535 0.000000 3.834050 3.559923 1.015693 5.020100 3.363755 2.090059 4.175380 4.546876 4.524512 2.667271 4.079231 4.849004 4.481322 3.670284 5.209955 5.487145 5.122130 5.332724 2.477519 5.931745 0.000000 2.474266 1.969024 1.027476 5.820053 2.660620 2.113234 2.697994 4.057198 2.821814 3.390807 4.586716 4.853646 3.070564 2.516653 3.798056 4.744135 3.363411 3.725949 3.725100 5.932761 1.759703 0.000000 6.243596 8.406835 5.809555 1.014811 4.833832 4.577857 7.088494 4.059562 8.409234 3.367991 2.107594 2.658985 9.685662 6.741009 7.381403 4.789000 8.771762 9.217777 3.691504 2.471645 5.993987 6.680727 0.000000 6.246727 7.881122 5.026831 1.014867 4.838105 4.077863 7.020497 4.554247 8.180599 2.662472 2.112077 3.375711 9.081887 6.520775 7.540728 5.519332 8.646333 9.004737 2.460821 3.708493 4.934881 6.012151 1.743878 0.000000 4.869495 2.132009 4.978514 9.729330 5.957268 5.989376 4.171390 7.250677 2.736706 7.335170 8.433053 8.396155 1.110051 4.422961 4.847977 7.485595 2.973652 2.636389 7.656841 9.384693 5.375152 3.981005 10.537197 9.964987 0.000000 4.769645 2.065151 3.997864 8.896363 5.564850 5.228569 4.477048 6.951378 3.363654 6.452607 7.696675 7.913142 1.101441 4.557858 5.426096 7.407468 3.638233 3.754443 6.584070 8.968812 4.163861 3.121082 9.781001 8.993240 1.803198 0.000000 4.165711 2.131558 4.465468 9.096011 5.282831 5.384105 4.031366 6.546494 2.727739 6.741935 7.786085 7.700527 1.109747 4.545268 4.808365 6.765761 2.437213 3.236284 7.125422 8.671365 4.970470 3.482703 9.874714 9.369256 1.808192 1.805604 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9977495 0.3788104 0.3290210</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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5671 NPrTT= 28756 LenC2= 5222 LenP2D= 17670.</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= 158 RedAO= T EigKep= 3.78D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27.</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">-610.263733342912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.338276161902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074542818991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.473583552767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135307390865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.479106255180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005522702413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.486617415336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007511160156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487305907455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000688492119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487324826873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018919418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487328249204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003422331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290166666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038082538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290408538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290417182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290479249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290480655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290480735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290480756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.487290480749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-610.487290481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.081313017743e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.025540731132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.007323764342e+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=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   939524096 MDV=   860533064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533064 LenY=   860507659</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=  12561 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">5.90918910e-01 -7.42874117e-01 1.09379182e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 7 7 6 6 6 6 6 6 6 6 6 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">0.005876419 -0.007691779 0.006720611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009747809 -0.002537273 -0.004994537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004571703 0.004217813 0.012955941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004339372 -0.000788103 0.004523980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009706494 -0.002603175 0.001638958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003875927 0.000615361 -0.004445148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009134598 0.008563329 0.011620868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387126 0.000560948 0.001711314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608294 0.005907116 -0.011999364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489406 0.007482785 0.003029758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013933268 -0.001703934 -0.004951804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051447 0.001000553 -0.001565953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005162179 -0.005246523 -0.010480543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003908777 -0.000520180 -0.000169786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003927380 0.004021792 -0.003928015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024697 0.001715082 0.002614812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001794137 0.004875855 0.003064319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004731300 0.004579757 0.001039266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295269 -0.007269083 -0.005313537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007163651 0.004656641 0.001307340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005272362 -0.011328931 -0.006681271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006312503 0.003448790 -0.003646476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007170796 0.008960242 0.003725101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393199 -0.010531039 -0.006297621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010517124 0.001658979 0.000679915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006504704 -0.006463979 0.000682539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003255532 -0.005581044 0.009159333</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013933268</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005893132</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502456066660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484568414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028501753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484613110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484882619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484983249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484992425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484992685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484992732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502484992726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-610.502484993</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.075002980563e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.010911956346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.000510185729e+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=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   939524096 MDV=   860533064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533064 LenY=   860507659</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.773926 -18.754906 -13.987176 -13.974050 -9.948764 -9.943698 -9.941710 -9.927789 -9.926273 -9.916222 -9.879734 -9.871975 -9.869371 -0.942876 -0.924115 -0.819389 -0.805962 -0.725309 -0.693537 -0.642275 -0.629244 -0.607985 -0.549403 -0.539932 -0.519932 -0.470467 -0.464275 -0.452084 -0.445126 -0.431866 -0.410634 -0.408357 -0.393972 -0.375035 -0.363886 -0.360934 -0.353394 -0.347569 -0.330466 -0.320800 -0.296935 -0.288053 -0.272233 -0.266639 -0.221930 -0.216492 -0.203008 -0.158098 -0.136974 -0.001719 0.017900 0.040218 0.065596 0.078266 0.088206 0.095414 0.101272 0.117290 0.121019 0.127547 0.141261 0.147038 0.161924 0.169700 0.171221 0.177795 0.185716 0.192882 0.195514 0.198582 0.205578 0.224429 0.238012 0.246452 0.248797 0.273983 0.277016 0.287691 0.299787 0.311860 0.319243 0.329383 0.333001 0.342178 0.346389 0.359703 0.363526 0.384481 0.392481 0.402951 0.411587 0.419402 0.425567 0.437900 0.439077 0.443069 0.454445 0.462635 0.485127 0.496864 0.517198 0.537981 0.546927 0.576793 0.599036 0.649391 0.657882 0.672557 0.690475 0.702769 0.750692 0.751998 0.802461 0.830666 0.842250 0.861670 0.882839 0.898318 0.917668 0.918723 0.941442 0.950835 0.978479 0.984001 1.003252 1.007080 1.023291 1.047017 1.072333 1.102571 1.108675 1.114220 1.134540 1.148303 1.176614 1.196302 1.247300 1.303674 1.341937 1.355345 1.419159 1.460109 1.493438 1.727256 1.789936 22.303418 22.478569 22.523155 22.568009 22.610065 22.620024 22.673938 22.721997 22.802553 31.511104 31.553067 41.510412 41.587382</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.118759 29.117510 22.047358 22.046411 15.958841 15.958987 15.958239 15.958201 15.956789 15.956123 15.955026 15.954591 15.955608 2.448074 2.534179 1.835303 1.914325 1.623874 1.624683 1.661843 1.738843 1.708540 1.620852 1.429129 1.568123 1.310267 1.332607 1.493938 1.476592 1.398072 1.334438 1.233514 1.495656 1.352267 1.285668 1.407681 1.249118 1.468897 1.456805 1.201752 1.427636 1.750610 1.852332 1.669641 1.394656 2.137368 2.302691 1.486220 1.581508 1.456849 1.728660 1.791829 1.639921 1.554054 1.395106 1.475790 1.391961 1.394284 1.202694 1.292023 1.774725 1.259765 1.308690 1.410743 1.231903 1.389943 1.436288 1.486766 1.417937 1.404182 1.510081 1.958313 1.212015 1.210593 1.698172 1.459183 1.459658 1.207662 1.704865 1.444338 1.417302 2.073682 1.519096 1.531320 1.522924 1.524940 2.011300 1.901098 1.767161 2.153174 2.004860 2.154678 1.954801 1.931685 1.663037 2.206687 2.322021 2.266423 1.775211 2.153784 1.844856 1.849998 2.211103 2.004613 1.968245 3.087587 2.142288 2.293476 2.639010 2.693131 2.239066 2.653611 2.583236 2.782393 2.766016 2.809439 2.928855 2.889367 2.957450 3.055701 2.969805 2.855046 2.885870 2.952180 2.775313 2.630047 2.928765 2.876339 2.884315 2.780049 2.739715 2.758296 2.707092 2.684972 2.634668 2.610444 2.784830 2.918504 3.109934 2.851894 3.104025 3.363670 3.649603 5.058124 5.398462 57.410888 57.396784 57.400699 57.405007 57.384978 57.407810 57.394469 57.396641 57.381698 80.070725 80.070188 105.847229 105.840995</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.075002980563D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1443.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 18:23:36 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.302526 -0.293664 -0.673094 -0.659505 0.170891 0.317486 -0.327386 -0.334678 -0.273300 -0.578066 0.481582 -0.441504 -0.499700 0.252392 0.212205 0.238658 0.229062 0.194321 0.219645 0.222534 0.279160 0.350242 0.282981 0.279652 0.210475 0.232304 0.209831</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.94370 -9.94171 -9.92779 -9.92627 -9.91622 -9.87973 -9.87198 -9.86937 -0.94288 -0.92412 -0.81939 -0.80596 -0.72531 -0.69354 -0.64228 -0.62924 -0.60798 -0.54940 -0.53993 -0.51993 -0.47047 -0.46427 -0.45208 -0.44513 -0.43187 -0.41063 -0.40836 -0.39397 -0.37504 -0.36389 -0.36093 -0.35339 -0.34757 -0.33047 -0.32080 -0.29693 -0.28805 -0.27223 -0.26664 -0.22193 -0.21649 -0.20301 -0.15810 -0.13697</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.00172 0.01790 0.04022 0.06560 0.07827 0.08821 0.09541 0.10127 0.11729 0.12102 0.12755 0.14126 0.14704 0.16192 0.16970 0.17122 0.17779 0.18572 0.19288 0.19551 0.19858 0.20558 0.22443 0.23801 0.24645 0.24880 0.27398 0.27702 0.28769 0.29979 0.31186 0.31924 0.32938 0.33300 0.34218 0.34639 0.35970 0.36353 0.38448 0.39248 0.40295 0.41159 0.41940 0.42557 0.43790 0.43908 0.44307 0.45444 0.46264 0.48513 0.49686 0.51720 0.53798 0.54693 0.57679 0.59904 0.64939 0.65788 0.67256 0.69047 0.70277 0.75069 0.75200 0.80246 0.83067 0.84225 0.86167 0.88284 0.89832 0.91767 0.91872 0.94144 0.95083 0.97848 0.98400 1.00325 1.00708 1.02329 1.04702 1.07233 1.10257 1.10868 1.11422 1.13454 1.14830 1.17661 1.19630 1.24730 1.30367 1.34194 1.35535 1.41916 1.46011 1.49344 1.72726 1.78994 22.30342 22.47857 22.52315 22.56801 22.61006 22.62002 22.67394 22.72200 22.80255 31.51110 31.55307 41.51041 41.58738</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">1.13234 0.85942 0.93891 0.92485 0.99219 1.29501 1.13779 0.21589 0.43791 0.37380 1.13236 0.85946 0.94060 0.90820 1.12464 0.99959 1.29178 0.37003 0.21851 0.46561 1.15903 0.83136 0.80888 0.77836 0.99490 1.03721 1.12317 0.25163 0.31722 0.42617 1.15902 0.83144 0.80830 0.75748 0.94950 1.05754 1.14935 0.20478 0.33468 0.46391 1.17431 0.81408 0.75408 0.32692 0.76005 0.91271 0.89458 -0.00986 0.06058 0.17326 1.17442 0.81401 0.76590 0.32678 0.89364 0.84378 0.82575 -0.12829 -0.00621 0.10453 1.17442 0.81411 0.74558 0.62867 0.82405 0.91020 0.85112 0.05072 0.16645 0.14380 1.17439 0.81408 0.75221 0.53211 0.91669 0.87468 0.82499 0.00741 0.18914 0.22560 1.17444 0.81417 0.74949 0.59785 0.92333 0.72963 0.92893 0.11316 0.03042 0.17900 1.17421 0.81421 0.73162 0.54615 0.88803 0.89280 0.88478 0.21319 0.20679 0.26599 1.17445 0.81411 0.76944 0.31048 0.83029 0.89283 0.82895 -0.08939 -0.14482 0.02997 1.17427 0.81425 0.73713 0.53002 0.90930 0.87702 0.86150 0.19180 0.15680 0.22725 1.17437 0.81436 0.74925 0.65881 0.79856 0.87992 0.94925 0.10804 0.15801 0.19841 0.50970 0.25825 0.51351 0.28015 0.51379 0.25702 0.51012 0.27740 0.51261 0.29424 0.51483 0.28499 0.51539 0.27371 0.49941 0.21856 0.47143 0.14206 0.49701 0.20376 0.49747 0.20675 0.51260 0.27975 0.51393 0.25528 0.51159 0.27363</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.308097 -0.310779 -0.727926 -0.716003 0.139276 0.385694 -0.309133 -0.311299 -0.240412 -0.617781 0.583701 -0.479339 -0.488982 0.232051 0.206337 0.229195 0.212477 0.193152 0.200183 0.210901 0.282029 0.386515 0.299230 0.295776 0.207654 0.230792 0.214788</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.15057252e-01 -2.65236722e-01 -6.95204032e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5633 -0.6742 -1.7670</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4537</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-47.3670 -69.8563 -81.4209</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4457 2.6479 5.6452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.8477 -3.6416 -15.2061 0.4457 2.6479 5.6452</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.8640 -9.3744 0.5643 2.9849 -11.5407 -5.2312 -6.8101 -5.0173 -6.7152 -15.5446</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2583.8514 -564.9563 -275.2662 60.6950 73.0704 112.0395 -67.7855 19.1518 -103.0250 -597.9625 -635.9819 -124.9534 10.5839 -0.0595 48.7403</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">-610.502485</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.87E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.569E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0128398,-2.7074407,-11.3053992,0.3313933,1.9686561,4.1970751</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6150573 -0.2652367 -0.695204</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="1.05642989"
                        y3="0.68999129"
                        z3="0.92279921">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044041 0.000003670 0.000132641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000110384 -0.000099925 -0.000031370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008794 0.000116264 -0.000132189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004478 -0.000050904 0.000113672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000066842 0.000008302 -0.000047194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000044974 -0.000126410 0.000004440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000114196 -0.000037077 -0.000160094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000064784 0.000011470 0.000039277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031095 0.000185785 0.000089574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000066385 0.000001913 0.000006496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000071684 -0.000039485 -0.000094765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000040808 0.000032915 0.000013266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000043104 -0.000025600 0.000002472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000030079 0.000000765 0.000014629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003191 0.000004627 0.000032767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017923 0.000002862 0.000006123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010731 0.000009052 -0.000010803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013314 -0.000005586 -0.000024625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009312 -0.000007370 -0.000022093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010622 0.000000965 0.000015769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000044025 -0.000017767 0.000066243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000038224 -0.000037951 0.000053370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000024586 0.000010062 -0.000025521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018141 0.000034393 -0.000032667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009127 0.000017486 -0.000012286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008515 0.000018358 0.000006845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000856 -0.000010814 -0.000003978</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.24084269"
                        y3="-0.70552405"
                        z3="-0.50066597"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.38033649"
                        y3="-1.48814852"
                        z3="-0.73364064"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.3521664"
                        y3="-0.22001054"
                        z3="-0.49684616"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.30113429"
                        y3="0.49539056"
                        z3="0.52113568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.62732331"
                        y3="-0.63551887"
                        z3="-0.29602976"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.94199392"
                        y3="1.29768239"
                        z3="-0.0970306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31141272"
                        y3="1.35022445"
                        z3="0.9898668"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.31518179"
                        y3="0.65673853"
                        z3="0.049932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9924112"
                        y3="-0.85223938"
                        z3="-0.62891012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01228294"
                        y3="0.01690735"
                        z3="-0.15778148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66670649"
                        y3="1.12822879"
                        z3="0.66517762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.40976616"
                        y3="-1.51615864"
                        z3="-0.16333935"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.541998"
                        y3="1.12930774"
                        z3="-1.11559925"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.01301436"
                        y3="2.38938742"
                        z3="0.08512735"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.02350967"
                        y3="2.19159233"
                        z3="1.63038274"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.58844642"
                        y3="0.61946019"
                        z3="1.12595979"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.08363471"
                        y3="1.24249236"
                        z3="-0.50053173"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.26098674"
                        y3="-1.71635348"
                        z3="-1.25158377"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.44599594"
                        y3="1.79970939"
                        z3="1.04292486"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.15397955"
                        y3="-2.26003625"
                        z3="-1.35378971"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.3656467"
                        y3="-1.30607694"
                        z3="-0.50621787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.0873786"
                        y3="0.38541947"
                        z3="-0.1464764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6138866"
                        y3="-1.02076237"
                        z3="-1.0627553"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.33922772"
                        y3="-1.07436041"
                        z3="-0.57942723"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2444636"
                        y3="-2.50673658"
                        z3="-0.6156699"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51983292"
                        y3="-1.62470624"
                        z3="0.93558817"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14N2O2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,7,10,11,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:27OONNC3C3CC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1;s5;s2s7;s6;s4s10;s8s11;s2;s7;s7;s8;s9;s9;s10;s12;s3;s3;s4;s4;s13;s13;s13;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117007</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14N2O2)]</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="1.05643"
                        y3="0.68999"
                        z3="0.9228"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.24084"
                        y3="-0.70552"
                        z3="-0.50067"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.38034"
                        y3="-1.48815"
                        z3="-0.73364"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.35217"
                        y3="-0.22001"
                        z3="-0.49685"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.30113"
                        y3="0.49539"
                        z3="0.52114"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.62732"
                        y3="-0.63552"
                        z3="-0.29603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.94199"
                        y3="1.29768"
                        z3="-0.09703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31141"
                        y3="1.35022"
                        z3="0.98987"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.31518"
                        y3="0.65674"
                        z3="0.04993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99241"
                        y3="-0.85224"
                        z3="-0.62891"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01228"
                        y3="0.01691"
                        z3="-0.15778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66671"
                        y3="1.12823"
                        z3="0.66518"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.40977"
                        y3="-1.51616"
                        z3="-0.16334"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.5420"
                        y3="1.12931"
                        z3="-1.1156"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.01301"
                        y3="2.38939"
                        z3="0.08513"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.02351"
                        y3="2.19159"
                        z3="1.63038"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.58845"
                        y3="0.61946"
                        z3="1.12596"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.08364"
                        y3="1.24249"
                        z3="-0.50053"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.26099"
                        y3="-1.71635"
                        z3="-1.25158"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.4460"
                        y3="1.79971"
                        z3="1.04293"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.15398"
                        y3="-2.26004"
                        z3="-1.35379"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.36565"
                        y3="-1.30608"
                        z3="-0.50622"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.08738"
                        y3="0.38542"
                        z3="-0.14648"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.61389"
                        y3="-1.02076"
                        z3="-1.06276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.33923"
                        y3="-1.07436"
                        z3="-0.57943"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.24446"
                        y3="-2.50674"
                        z3="-0.61567"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.51983"
                        y3="-1.62471"
                        z3="0.93559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H14N2O2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,7,10,11,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:27OONNC3C3CC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1;s5;s2s7;s6;s4s10;s8s11;s2;s7;s7;s8;s9;s9;s10;s12;s3;s3;s4;s4;s13;s13;s13;/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-10402.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=000117007-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">000117007</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 14 12 12 12 12 12 12 12 12 12 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="27">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 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="27">0 0 2 2 0 0 0 0 0 0 0 0 0 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="27">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">0.000179 0.000059 0.086408 0.016837</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">-8.328710e-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">792.3989940080</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="1.05643"
                                 y3="0.689991"
                                 z3="0.922799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.240843"
                                 y3="-0.705524"
                                 z3="-0.500666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.380336"
                                 y3="-1.488149"
                                 z3="-0.733641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.352166"
                                 y3="-0.220011"
                                 z3="-0.496846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.301134"
                                 y3="0.495391"
                                 z3="0.521136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.627323"
                                 y3="-0.635519"
                                 z3="-0.29603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.941994"
                                 y3="1.297682"
                                 z3="-0.097031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.311413"
                                 y3="1.350224"
                                 z3="0.989867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.315182"
                                 y3="0.656739"
                                 z3="0.049932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.992411"
                                 y3="-0.852239"
                                 z3="-0.62891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.012283"
                                 y3="0.016907"
                                 z3="-0.157781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.666706"
                                 y3="1.128229"
                                 z3="0.665178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.409766"
                                 y3="-1.516159"
                                 z3="-0.163339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.541998"
                                 y3="1.129308"
                                 z3="-1.115599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.013014"
                                 y3="2.389387"
                                 z3="0.085127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.02351"
                                 y3="2.191592"
                                 z3="1.630383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.588446"
                                 y3="0.61946"
                                 z3="1.12596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.083635"
                                 y3="1.242492"
                                 z3="-0.500532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.260987"
                                 y3="-1.716353"
                                 z3="-1.251584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.445996"
                                 y3="1.799709"
                                 z3="1.042925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.15398"
                                 y3="-2.260036"
                                 z3="-1.35379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.365647"
                                 y3="-1.306077"
                                 z3="-0.506218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.087379"
                                 y3="0.385419"
                                 z3="-0.146476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.613887"
                                 y3="-1.020762"
                                 z3="-1.062755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.339228"
                                 y3="-1.07436"
                                 z3="-0.579427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.244464"
                                 y3="-2.506737"
                                 z3="-0.61567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.519833"
                                 y3="-1.624706"
                                 z3="0.935588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,7,10,11,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:27OONNC3C3CC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1;s5;s2s7;s6;s4s10;s8s11;s2;s7;s7;s8;s9;s9;s10;s12;s3;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.957258 0.000000 2.818721 2.974774 0.000000 5.665369 7.608516 4.905183 0.000000 1.429049 3.877096 2.444033 4.237800 0.000000 2.465268 3.874208 1.390632 3.753322 1.432870 0.000000 1.481069 2.421315 3.256517 6.486886 2.461184 3.221530 0.000000 2.459082 5.212564 3.726776 3.731237 1.403963 2.462658 3.430563 0.000000 2.421769 1.471205 3.718582 7.736658 3.650453 4.163288 1.522515 4.771769 0.000000 3.752560 5.236881 2.458715 2.446548 2.449312 1.421704 4.514931 2.816920 5.559531 0.000000 4.263229 6.304051 3.755885 1.402277 2.835525 2.476450 5.117513 2.446996 6.363124 1.420393 0.000000 3.757681 6.294520 4.252834 2.451291 2.452991 2.862483 4.674376 1.411214 6.031900 2.459998 1.425385 0.000000 4.158324 1.461951 4.069685 8.863559 5.167922 5.115213 3.743260 6.502148 2.442352 6.453326 7.578729 7.599716 0.000000 2.140991 2.575039 2.889019 6.078214 2.545170 2.914148 1.107171 3.552991 2.173929 4.081108 4.785011 4.569941 4.016141 0.000000 2.122426 3.380709 4.286176 6.903852 3.022020 4.033202 1.109074 3.598643 2.167706 5.202059 5.562488 4.881266 4.589057 1.803163 0.000000 2.661133 5.578473 4.593461 4.628270 2.151593 3.443920 3.546442 1.095924 4.865989 3.912554 3.447028 2.182305 6.818016 3.905214 3.412831 0.000000 2.541132 2.126575 4.265220 8.148100 3.938279 4.622741 2.160207 4.955921 1.110810 6.032531 6.751347 6.292702 2.626352 3.077740 2.588042 4.898590 0.000000 3.390442 2.122514 4.607078 8.561639 4.563788 5.075615 2.180020 5.598164 1.112042 6.428275 7.209132 6.851207 2.798252 2.617449 2.438408 5.614670 1.810762 0.000000 4.639363 5.644093 2.701283 2.679869 3.446066 2.179482 5.299288 3.915315 6.198320 1.098430 2.182897 3.454017 6.761901 4.751734 6.075441 5.010900 6.732355 7.040815 0.000000 4.638722 7.305661 5.348552 2.696536 3.444367 3.958289 5.530096 2.182040 6.928632 3.455542 2.192757 1.095843 8.611797 5.476198 5.573678 2.523315 7.133250 7.706367 4.362535 0.000000 3.834049 3.559923 1.015693 5.020100 3.363756 2.090059 4.175380 4.546876 4.524512 2.667272 4.079231 4.849004 4.481321 3.670284 5.209954 5.487145 5.122130 5.332724 2.477520 5.931745 0.000000 2.474266 1.969024 1.027477 5.820053 2.660621 2.113234 2.697994 4.057198 2.821814 3.390808 4.586716 4.853647 3.070564 2.516654 3.798056 4.744136 3.363411 3.725949 3.725100 5.932762 1.759703 0.000000 6.243597 8.406836 5.809555 1.014812 4.833833 4.577858 7.088494 4.059562 8.409234 3.367992 2.107594 2.658986 9.685662 6.741010 7.381403 4.789000 8.771762 9.217778 3.691504 2.471645 5.993987 6.680727 0.000000 6.246727 7.881123 5.026831 1.014866 4.838106 4.077864 7.020497 4.554247 8.180600 2.662472 2.112077 3.375712 9.081888 6.520776 7.540727 5.519331 8.646333 9.004738 2.460821 3.708492 4.934882 6.012151 1.743877 0.000000 4.869494 2.132009 4.978515 9.729329 5.957268 5.989376 4.171389 7.250677 2.736706 7.335170 8.433053 8.396155 1.110052 4.422962 4.847976 7.485595 2.973652 2.636388 7.656841 9.384693 5.375152 3.981005 10.537198 9.964988 0.000000 4.769645 2.065151 3.997865 8.896363 5.564851 5.228569 4.477048 6.951379 3.363654 6.452608 7.696676 7.913142 1.101441 4.557859 5.426096 7.407469 3.638233 3.754443 6.584071 8.968812 4.163861 3.121082 9.781002 8.993241 1.803199 0.000000 4.165711 2.131557 4.465468 9.096010 5.282831 5.384105 4.031365 6.546494 2.727739 6.741935 7.786085 7.700527 1.109747 4.545268 4.808364 6.765761 2.437212 3.236284 7.125422 8.671365 4.970470 3.482703 9.874715 9.369256 1.808192 1.805605 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.82538"
                                 y3="1.130814"
                                 z3="-0.4982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.133588"
                                 y3="-0.576566"
                                 z3="0.210605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.35188"
                                 y3="-1.605894"
                                 z3="-0.017142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.472965"
                                 y3="-0.749203"
                                 z3="0.201433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.506933"
                                 y3="0.668605"
                                 z3="-0.266926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.728436"
                                 y3="-0.731044"
                                 z3="-0.05471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.666175"
                                 y3="1.283151"
                                 z3="0.71152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.590346"
                                 y3="1.559208"
                                 z3="-0.331372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.087161"
                                 y3="0.888811"
                                 z3="0.33291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.067039"
                                 y3="-1.182579"
                                 z3="0.104985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.161244"
                                 y3="-0.278932"
                                 z3="0.044543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.918822"
                                 y3="1.107449"
                                 z3="-0.181072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.363564"
                                 y3="-1.052493"
                                 z3="-0.420229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.291684"
                                 y3="0.643134"
                                 z3="1.533689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.642871"
                                 y3="2.341826"
                                 z3="1.041234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.380805"
                                 y3="2.618775"
                                 z3="-0.517003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.352216"
                                 y3="1.361644"
                                 z3="-0.636665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.808602"
                                 y3="1.223483"
                                 z3="1.110184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.255572"
                                 y3="-2.252807"
                                 z3="0.265038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.755704"
                                 y3="1.812467"
                                 z3="-0.239805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.197591"
                                 y3="-2.589581"
                                 z3="0.18332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.316029"
                                 y3="-1.262949"
                                 z3="-0.109418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.26008"
                                 y3="-0.111735"
                                 z3="0.138783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.660573"
                                 y3="-1.736982"
                                 z3="0.339453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.256306"
                                 y3="-0.772545"
                                 z3="0.177144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.286981"
                                 y3="-2.150314"
                                 z3="-0.466043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.471819"
                                 y3="-0.645777"
                                 z3="-1.447069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,8,9,7,10,11,6,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:27OONNC3C3CC3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1;s5;s2s7;s6;s4s10;s8s11;s2;s7;s7;s8;s9;s9;s10;s12;s3;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9977493 0.3788105 0.3290210</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= 5671 NPrTT= 28756 LenC2= 5222 LenP2D= 17670.</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= 158 RedAO= T EigKep= 3.78D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27.</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">-610.289002629751</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.359874803151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070872173399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.489931935402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130057132252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.494590848115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004658912713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.501850326925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007259478810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502491843182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641516257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502516874102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025030920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502520158148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003284045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478756804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041401343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478883502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478938793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478975349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478977420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478977468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478977490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.502478977493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-610.502478977</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.075003568169e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.010912289208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.000510459405e+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=81001057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95656 IEndB=       95656 NGot=   939524096 MDV=   860532800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532800 LenY=   860507395</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=  12561 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523664 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=80913380.</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= 12561 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 3.43D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 1.06D+02 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 2.95D-01 4.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 1.16D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 8.53D-09 8.97D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 7.31D-13 9.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 3.19D-16 2.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 377 with 84 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 123.95 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">179.721 1.479 123.658 1.431 -2.589 68.474</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.352 9.374 235.428 7.210 -13.198 107.539</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">PT1075.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 18:28:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.77390 -18.75491 -13.98718 -13.97405 -9.94876 -9.94370 -9.94171 -9.92778 -9.92627 -9.91622 -9.87973 -9.87197 -9.86936 -0.94287 -0.92412 -0.81939 -0.80596 -0.72531 -0.69354 -0.64227 -0.62924 -0.60798 -0.54940 -0.53993 -0.51993 -0.47047 -0.46427 -0.45208 -0.44512 -0.43186 -0.41063 -0.40836 -0.39397 -0.37504 -0.36389 -0.36093 -0.35339 -0.34757 -0.33046 -0.32080 -0.29693 -0.28805 -0.27223 -0.26664 -0.22193 -0.21647 -0.20301 -0.15810 -0.13697</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.00171 0.01790 0.04023 0.06560 0.07826 0.08821 0.09542 0.10128 0.11730 0.12102 0.12756 0.14126 0.14703 0.16192 0.16971 0.17122 0.17780 0.18572 0.19289 0.19553 0.19859 0.20559 0.22443 0.23803 0.24648 0.24880 0.27400 0.27703 0.28770 0.29981 0.31195 0.31926 0.32938 0.33301 0.34221 0.34640 0.35970 0.36357 0.38447 0.39248 0.40297 0.41158 0.41939 0.42557 0.43790 0.43910 0.44307 0.45445 0.46266 0.48515 0.49689 0.51720 0.53796 0.54695 0.57679 0.59903 0.64937 0.65789 0.67245 0.69050 0.70274 0.75067 0.75199 0.80246 0.83066 0.84225 0.86166 0.88283 0.89831 0.91767 0.91874 0.94143 0.95084 0.97847 0.98399 1.00324 1.00711 1.02329 1.04702 1.07236 1.10258 1.10867 1.11424 1.13453 1.14830 1.17665 1.19635 1.24732 1.30371 1.34194 1.35537 1.41918 1.46012 1.49344 1.72728 1.78993 22.30342 22.47857 22.52315 22.56801 22.61007 22.62003 22.67394 22.72201 22.80256 31.51111 31.55307 41.51044 41.58738</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.308097 -0.310833 -0.727946 -0.715999 0.139358 0.385825 -0.309261 -0.311408 -0.240250 -0.617875 0.583700 -0.479245 -0.489093 0.232095 0.206353 0.229184 0.212433 0.193154 0.200162 0.210864 0.282023 0.386524 0.299232 0.295775 0.207690 0.230831 0.214802</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.308097 -0.310833 -0.059399 -0.120992 0.139358 0.385825 0.129188 -0.082224 0.165337 -0.417712 0.583700 -0.268381 0.164231</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.41869361e-01 -4.99596706e-01 5.19826151e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79721428e+02 1.47882927e+00 1.23657611e+02 1.43063195e+00 -2.58931839e+00 6.84740029e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3019 -0.0010 -0.0008 -0.0004 1.9409 5.4764 36.3926 64.2699 84.2963</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">36.2024 64.2542 84.2879 94.2706 143.0294 193.0793 220.5868 220.8595 260.2543 282.8363 288.3785 314.1144 324.7931 337.1210 367.1599 404.7359 436.7249 457.3764 491.4896 550.1716 571.9742 629.5987 685.6414 717.0624 732.5797 742.4510 776.2814 794.3977 827.6641 865.4931 913.4557 950.9394 985.4725 1012.1408 1020.4223 1060.3089 1084.9321 1100.2517 1118.1712 1125.8893 1152.9652 1176.8224 1205.0699 1230.0541 1246.1497 1270.0571 1349.4058 1358.8292 1378.0191 1395.0930 1435.7341 1457.5525 1459.1010 1460.5027 1477.7188 1479.1418 1514.5147 1588.6453 1632.3529 1639.5120 1667.9873 2936.0517 2943.3004 2971.5654 3001.8628 3017.7733 3042.3680 3105.0802 3105.6092 3126.5460 3152.4306 3403.6803 3573.4406 3652.8572 3715.0911</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.5898 3.4143 4.2247 3.3341 2.4815 3.9678 3.8134 1.6129 2.0647 1.2509 3.2278 3.6333 3.1791 1.0429 1.3476 2.8130 3.4952 2.7255 3.2601 4.0694 5.0745 3.0681 1.7019 1.6500 2.6820 4.9948 1.6336 2.6488 2.1767 3.4740 1.3545 2.6249 2.6264 2.6760 1.5617 3.1571 1.4216 1.9902 1.3868 1.4969 1.3614 2.3866 1.2356 1.8284 1.1965 1.4769 1.6380 1.9218 1.4457 6.7881 1.1449 1.0812 1.1112 1.1148 1.0601 3.4315 3.8198 6.0439 2.7987 1.5033 1.1774 1.0405 1.0484 1.0603 1.1045 1.1035 1.1046 1.0984 1.0907 1.0871 1.0966 1.0598 1.0446 1.0918 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0028 0.0083 0.0177 0.0175 0.0299 0.0872 0.1093 0.0464 0.0824 0.0590 0.1582 0.2112 0.1976 0.0698 0.1070 0.2715 0.3928 0.3359 0.4640 0.7257 0.9781 0.7166 0.4714 0.4999 0.8481 1.6222 0.5800 0.9848 0.8785 1.5332 0.6659 1.3985 1.5028 1.6152 0.9581 2.0913 0.9859 1.4195 1.0216 1.1180 1.0662 1.9474 1.0572 1.6299 1.0947 1.4036 1.7573 2.0906 1.6175 7.7841 1.3904 1.3533 1.3938 1.4011 1.3639 4.4234 5.1623 8.9872 4.3937 2.3808 1.9300 5.2846 5.3510 5.5162 5.8640 5.9212 6.0239 6.2393 6.1981 6.2612 6.4207 7.2339 7.8588 8.5834 8.9778</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">2.0346 1.8537 4.1065 10.1414 1.8322 0.1343 4.3893 5.2360 5.2157 274.7440 0.4366 15.8048 1.8572 0.0153 123.0543 29.2160 7.2925 3.2843 11.1825 2.7660 5.1677 22.6843 57.0513 47.5205 3.2912 5.5555 44.9415 14.6253 73.0993 39.5309 0.9841 7.1163 34.2224 44.9393 2.8806 70.5214 2.1510 19.3736 10.4623 20.0103 12.3061 105.4752 5.9603 92.2092 20.1850 14.9131 11.2103 11.7309 7.4655 30.5769 1.7772 13.7883 15.7481 6.9789 8.1764 16.6650 180.1783 36.1004 72.4493 326.5440 140.9841 48.5015 101.2934 66.8149 74.2566 57.1371 31.3396 18.1195 37.0252 17.7300 16.1422 464.3490 54.3821 44.1925 16.9111</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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