<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.1891"
                        y3="-0.5321"
                        z3="0.1156"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.2862"
                        y3="-0.3657"
                        z3="-0.3162"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.3039"
                        y3="-1.7744"
                        z3="-1.4619"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.6293"
                        y3="-0.8545"
                        z3="1.4884"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.6300"
                        y3="-2.1213"
                        z3="0.8086"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.9285"
                        y3="-1.8981"
                        z3="-0.5385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4318"
                        y3="1.2576"
                        z3="-0.3436"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3099"
                        y3="2.2630"
                        z3="0.5867"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5309"
                        y3="0.1896"
                        z3="-0.9162"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5636"
                        y3="0.5729"
                        z3="0.4687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0936"
                        y3="1.9949"
                        z3="-1.5247"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4632"
                        y3="3.0381"
                        z3="-0.0616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1500"
                        y3="3.9482"
                        z3="0.9473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0667"
                        y3="-1.5052"
                        z3="-0.2889"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3074"
                        y3="-1.0219"
                        z3="0.3168"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5969"
                        y3="-3.1911"
                        z3="0.7195"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4174"
                        y3="2.9865"
                        z3="0.9795"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.6980"
                        y3="1.7219"
                        z3="1.4598"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2821"
                        y3="0.6602"
                        z3="-1.5617"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0273"
                        y3="-0.5201"
                        z3="-1.5407"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.2608"
                        y3="1.3344"
                        z3="0.8424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1348"
                        y3="0.0544"
                        z3="1.3357"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3485"
                        y3="2.4640"
                        z3="-2.1756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7700"
                        y3="2.7807"
                        z3="-1.1704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6763"
                        y3="1.3128"
                        z3="-2.1542"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2126"
                        y3="2.3502"
                        z3="-0.4651"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.0952"
                        y3="3.6506"
                        z3="-0.8908"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9679"
                        y3="4.4956"
                        z3="0.4683"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5688"
                        y3="3.3694"
                        z3="1.7767"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.4466"
                        y3="4.6795"
                        z3="1.3581"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3497"
                        y3="-1.8050"
                        z3="1.7319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.6251"
                        y3="-2.0012"
                        z3="-1.5010"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7097"
                        y3="-2.4693"
                        z3="-0.2344"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1895"
                        y3="-4.0629"
                        z3="1.2372"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.8149"
                        y3="-3.4450"
                        z3="-0.3204"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.5113"
                        y3="-2.8668"
                        z3="1.2221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <formula concise="C 10 H 20 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</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/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17145.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=000117196.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000117196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 14 10 15 14 15 14 16 31 15 32 33 8 9 10 11 12 17 18 19 20 21 22 23 24 25 13 26 27 28 29 30 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4208 1.3714 1.421 1.369 1.2266 1.2265 1.3789 1.4448 1.0154 1.373 1.0144 1.0144 1.5577 1.5477 1.5523 1.5416 1.5334 1.0985 1.0981 1.0966 1.0978 1.098 1.0975 1.0949 1.0957 1.0959 1.5225 1.0944 1.0946 1.0946 1.0947 1.0947 1.0927 1.0924 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 10 14 14 16 15 15 32 8 8 8 9 9 10 7 7 7 12 12 17 1 1 1 7 7 19 2 2 2 7 7 21 7 7 7 23 23 24 8 8 8 13 13 26 12 12 12 28 28 29 1 1 3 2 2 4 5 5 5 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">14 15 16 31 31 32 33 33 9 10 11 10 11 11 12 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 3 5 5 4 6 6 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.2751 116.1383 123.7214 118.1488 118.1297 121.3742 121.3981 117.2278 111.7266 108.6232 110.688 110.0448 108.2771 107.3898 115.5878 108.869 108.9723 108.4353 108.6291 105.917 111.7158 109.1551 108.6797 110.3506 109.8939 106.9114 111.9054 108.8562 108.8441 109.582 109.6893 107.8716 111.6055 111.117 111.7558 107.7616 106.6787 107.6902 111.18 110.6831 110.5041 108.1304 108.6126 107.6166 110.2459 111.0146 110.9875 108.0666 108.0759 108.3443 124.1612 110.1022 125.7366 124.893 110.8122 124.2948 108.1819 111.3682 108.1754 109.8749 109.322 109.8675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">14 14 14 9 9 15 15 15 10 10 16 16 31 31 14 14 14 31 31 31 32 32 33 33 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 17 17 17 18 18 18 8 8 8 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 9 14 14 10 10 10 15 15 14 14 14 14 16 16 16 16 16 16 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">7 19 20 3 5 7 21 22 4 6 1 3 1 3 34 35 36 34 35 36 2 4 2 4 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-179.9935 57.689 -58.5747 -0.0108 -179.9929 179.999 58.7304 -58.6058 -0.0116 -179.9981 179.9973 0.0155 0.0226 -179.9592 121.0873 0.2402 -120.5936 -58.938 -179.7851 59.3812 -0.0077 -179.9944 179.9966 0.0099 -58.6958 179.0149 63.9297 179.7277 57.4384 -57.6468 62.0576 -60.2317 -175.3169 -57.5235 64.1063 -178.237 63.2283 -175.1419 -57.4852 -179.6716 -58.0417 59.6149 179.8332 -59.3183 58.9268 57.2331 178.0816 -63.6733 -60.4183 60.4302 178.6753 -64.4168 55.8935 176.2152 58.3647 178.675 -61.0033 177.1606 -62.5291 57.7926 177.7764 57.5779 -61.5369 -59.7036 -179.9022 60.983 54.969 -65.2296 175.6557 179.8393 -60.4391 60.1233 -58.4623 61.2594 -178.1783 58.0447 177.7664 -61.6712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8367 LenP2D= 26822.</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= 200 RedAO= T EigKep= 2.61D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 23 out of a maximum of 185</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="102">0.00011 0.00065 0.00108 0.00230 0.00273 0.00354 0.00465 0.00508 0.00516 0.01426 0.01960 0.02035 0.02054 0.02083 0.02102 0.03212 0.03654 0.04628 0.04735 0.04864 0.04972 0.05127 0.05319 0.05352 0.05501 0.05523 0.05538 0.05561 0.05595 0.05679 0.06439 0.06994 0.07376 0.07854 0.08209 0.08947 0.11407 0.11541 0.12064 0.12600 0.13583 0.13742 0.14036 0.14379 0.15226 0.15656 0.15841 0.15974 0.15999 0.16002 0.16007 0.16010 0.16065 0.16172 0.16355 0.16418 0.20218 0.21873 0.22158 0.22258 0.22939 0.23579 0.24696 0.25019 0.25054 0.25170 0.26807 0.27561 0.28447 0.28654 0.29513 0.30307 0.31852 0.33575 0.33893 0.33918 0.33944 0.34033 0.34140 0.34164 0.34235 0.34263 0.34279 0.34286 0.34325 0.34385 0.34428 0.34472 0.34618 0.35132 0.36787 0.40639 0.42392 0.45146 0.45280 0.45339 0.47211 0.49665 0.51002 0.51278 0.80860 0.92518</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.86976312D-09.</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">0.00543571 0.00001842 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001334 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">2.80718 2.66715 2.80765 2.65819 2.37802 2.37386 2.60287 2.76712 1.92731 2.60647 1.92166 1.91930 2.95391 2.91720 2.91993 2.93166 2.92199 2.09908 2.09376 2.08814 2.08471 2.08983 2.08607 2.08717 2.08978 2.08564 2.91916 2.09262 2.09231 2.08881 2.09070 2.09110 2.09017 2.08175 2.08985 2.01173 2.01045 2.12938 2.04910 2.10456 2.10534 2.06913 2.10830 1.95126 1.85567 1.94478 1.91529 1.87912 1.91796 2.02956 1.88685 1.89428 1.89310 1.89081 1.86253 1.88877 1.89463 1.90039 1.94538 1.93861 1.89514 1.89017 1.89747 1.89560 1.93848 1.94097 1.90021 1.94776 1.92555 1.93289 1.88159 1.88878 1.88525 1.94796 1.91756 1.92358 1.90255 1.90635 1.86380 1.94461 1.93545 1.93883 1.88222 1.88199 1.87805 2.17158 1.90337 2.20823 2.17441 1.90835 2.20042 1.94535 1.88108 1.94328 1.89561 1.90034 1.89699 -2.90737 1.26192 -0.79828 -0.01574 3.12871 -3.10142 1.07371 -0.99146 -0.03481 3.10959 -3.14026 0.00427 -0.01670 3.12783 2.05197 -0.02650 -2.10544 -1.07103 3.13368 1.05474 -0.03068 3.11377 3.14145 0.00271 -1.05374 3.09627 1.08233 3.13952 1.00634 -1.00760 1.04999 -1.08318 -3.09713 -0.98302 1.09913 -3.06820 1.07150 -3.12953 -1.01368 -3.12463 -1.04247 1.07338 3.13442 -1.06637 1.05283 1.02124 3.10364 -1.06035 -1.04188 1.04052 -3.12348 -1.17490 0.91649 3.00284 0.97069 3.06208 -1.13476 3.05604 -1.13575 0.95060 -3.13802 1.03261 -1.01653 -1.00814 -3.12069 1.11335 1.00728 -1.10527 3.12877 -3.13094 -1.03417 1.05349 -1.00967 1.08709 -3.10843 1.02081 3.11758 -1.07795</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00001 0.00022 -0.00010 0.00020 -0.00006 -0.00007 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00001 -0.00002 -0.00010 0.00010 -0.00002 0.00005 0.00000 0.00003 0.00003 -0.00004 -0.00007 -0.00002 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00019 -0.00018 0.00000 -0.00012 0.00006 0.00005 -0.00002 0.00010 0.00003 -0.00003 -0.00007 -0.00002 0.00005 0.00003 -0.00004 -0.00003 -0.00006 0.00005 0.00001 -0.00001 -0.00006 0.00001 0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00007 -0.00010 0.00003 -0.00004 -0.00011 0.00015 -0.00005 0.00000 0.00005 0.00003 0.00000 -0.00004 0.00557 0.00571 0.00575 0.00062 0.00053 -0.00220 -0.00221 -0.00227 -0.00042 -0.00039 -0.00003 -0.00012 0.00027 0.00018 0.00127 0.00125 0.00127 0.00096 0.00095 0.00096 -0.00058 -0.00055 0.00012 0.00015 -0.00085 -0.00080 -0.00080 -0.00092 -0.00087 -0.00087 -0.00084 -0.00080 -0.00080 -0.00018 -0.00035 -0.00034 -0.00013 -0.00030 -0.00029 -0.00022 -0.00040 -0.00038 -0.00069 -0.00060 -0.00068 -0.00077 -0.00068 -0.00076 -0.00070 -0.00060 -0.00069 -0.00132 -0.00130 -0.00125 -0.00126 -0.00125 -0.00120 -0.00129 -0.00128 -0.00122 -0.00034 -0.00035 -0.00032 -0.00034 -0.00036 -0.00032 -0.00034 -0.00036 -0.00033 -0.00029 -0.00025 -0.00027 -0.00028 -0.00025 -0.00027 -0.00025 -0.00021 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">-0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00006 0.00000 -0.00005 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00005 0.00002 0.00000 -0.00003 0.00254 0.00261 0.00260 0.00018 0.00016 0.00009 0.00009 0.00008 -0.00015 -0.00014 -0.00003 -0.00005 0.00014 0.00012 0.00097 0.00097 0.00097 0.00080 0.00080 0.00080 -0.00009 -0.00008 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00009 -0.00017 -0.00014 -0.00011 -0.00019 -0.00016 -0.00010 -0.00018 -0.00015 -0.00017 -0.00015 -0.00015 -0.00017 -0.00015 -0.00014 -0.00015 -0.00013 -0.00012 0.00007 0.00007 0.00008 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 0.00013 0.00012 0.00012 0.00010 0.00010 0.00010 0.00012 0.00011 0.00011 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">-0.00002 0.00024 -0.00012 0.00020 -0.00007 -0.00007 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00011 0.00001 0.00004 -0.00002 -0.00001 -0.00010 0.00011 -0.00003 0.00007 -0.00001 0.00004 0.00000 -0.00006 -0.00004 -0.00003 0.00002 0.00000 -0.00003 0.00005 0.00000 0.00024 -0.00024 0.00000 -0.00017 0.00009 0.00008 -0.00002 0.00012 0.00002 -0.00003 -0.00007 -0.00001 0.00005 0.00003 -0.00005 -0.00003 -0.00006 0.00006 0.00000 -0.00003 -0.00006 0.00003 0.00004 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00010 -0.00013 0.00003 -0.00004 -0.00013 0.00016 -0.00010 0.00001 0.00009 0.00005 0.00001 -0.00006 0.00811 0.00832 0.00835 0.00079 0.00069 -0.00211 -0.00213 -0.00219 -0.00056 -0.00052 -0.00006 -0.00017 0.00040 0.00029 0.00223 0.00222 0.00224 0.00176 0.00175 0.00176 -0.00066 -0.00062 0.00011 0.00015 -0.00088 -0.00083 -0.00083 -0.00091 -0.00086 -0.00086 -0.00088 -0.00083 -0.00083 -0.00027 -0.00052 -0.00048 -0.00024 -0.00049 -0.00045 -0.00032 -0.00057 -0.00053 -0.00086 -0.00075 -0.00083 -0.00094 -0.00082 -0.00091 -0.00084 -0.00073 -0.00081 -0.00124 -0.00123 -0.00117 -0.00117 -0.00116 -0.00110 -0.00123 -0.00122 -0.00116 -0.00021 -0.00023 -0.00020 -0.00023 -0.00025 -0.00022 -0.00023 -0.00025 -0.00022 -0.00027 -0.00024 -0.00026 -0.00029 -0.00025 -0.00027 -0.00023 -0.00020 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">2.80716 2.66739 2.80753 2.65839 2.37796 2.37379 2.60284 2.76713 1.92731 2.60644 1.92168 1.91930 2.95390 2.91722 2.91992 2.93167 2.92201 2.09909 2.09377 2.08818 2.08468 2.08982 2.08610 2.08718 2.08978 2.08565 2.91916 2.09262 2.09231 2.08881 2.09070 2.09111 2.09014 2.08175 2.08988 2.01184 2.01046 2.12942 2.04908 2.10455 2.10524 2.06924 2.10827 1.95133 1.85566 1.94482 1.91529 1.87906 1.91793 2.02952 1.88687 1.89428 1.89306 1.89087 1.86252 1.88901 1.89439 1.90039 1.94521 1.93869 1.89522 1.89015 1.89759 1.89562 1.93845 1.94090 1.90019 1.94781 1.92558 1.93284 1.88156 1.88872 1.88530 1.94796 1.91753 1.92352 1.90257 1.90639 1.86382 1.94463 1.93547 1.93881 1.88223 1.88198 1.87804 2.17168 1.90324 2.20826 2.17437 1.90823 2.20058 1.94525 1.88109 1.94338 1.89566 1.90035 1.89692 -2.89927 1.27023 -0.78992 -0.01495 3.12940 -3.10352 1.07159 -0.99364 -0.03538 3.10906 -3.14032 0.00410 -0.01629 3.12812 2.05421 -0.02428 -2.10320 -1.06927 3.13543 1.05650 -0.03135 3.11314 3.14156 0.00286 -1.05462 3.09545 1.08150 3.13861 1.00549 -1.00846 1.04911 -1.08401 -3.09796 -0.98329 1.09861 -3.06867 1.07126 -3.13003 -1.01412 -3.12495 -1.04305 1.07286 3.13355 -1.06712 1.05199 1.02030 3.10282 -1.06126 -1.04273 1.03979 -3.12429 -1.17614 0.91526 3.00167 0.96951 3.06092 -1.13586 3.05481 -1.13697 0.94944 -3.13823 1.03238 -1.01674 -1.00837 -3.12094 1.11313 1.00705 -1.10552 3.12855 -3.13121 -1.03442 1.05323 -1.00996 1.08684 -3.10870 1.02058 3.11738 -1.07816</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">0.000014 0.000003 0.028544 0.005434</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.474950e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 14 10 15 14 15 14 16 31 15 32 33 8 9 10 11 12 17 18 19 20 21 22 23 24 25 13 26 27 28 29 30 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4855 1.4114 1.4857 1.4067 1.2584 1.2562 1.3774 1.4643 1.0199 1.3793 1.0169 1.0156 1.5631 1.5437 1.5452 1.5514 1.5463 1.1108 1.108 1.105 1.1032 1.1059 1.1039 1.1045 1.1059 1.1037 1.5448 1.1074 1.1072 1.1054 1.1064 1.1066 1.1061 1.1016 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 10 14 14 16 15 15 32 8 8 8 9 9 10 7 7 7 12 12 17 1 1 1 7 7 19 2 2 2 7 7 21 7 7 7 23 23 24 8 8 8 13 13 26 12 12 12 28 28 29 1 1 3 2 2 4 5 5 5 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">14 15 16 31 31 32 33 33 9 10 11 10 11 11 12 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 3 5 5 4 6 6 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">115.2636 115.1905 122.0044 117.405 120.5825 120.6273 118.5525 120.7967 111.7992 106.3222 111.4277 109.7381 107.6654 109.8913 116.285 108.1084 108.5344 108.4664 108.3357 106.7149 108.2187 108.5543 108.8842 111.4622 111.074 108.5834 108.2987 108.717 108.61 111.0666 111.2092 108.8739 111.5982 110.3261 110.7462 107.8072 108.219 108.0166 111.6098 109.8681 110.2129 109.0079 109.2258 106.7881 111.4181 110.8931 111.0868 107.8435 107.8303 107.6043 124.4224 109.0549 126.5225 124.5844 109.3406 126.0748 111.4602 107.7777 111.3418 108.6105 108.8817 108.6893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">14 14 14 9 9 15 15 15 10 10 16 16 31 31 14 14 14 31 31 31 32 32 33 33 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 17 17 17 18 18 18 8 8 8 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 9 14 14 10 10 10 15 15 14 14 14 14 16 16 16 16 16 16 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">7 19 20 3 5 7 21 22 4 6 1 3 1 3 34 35 36 34 35 36 2 4 2 4 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-166.5801 72.3024 -45.738 -0.9018 179.2621 -177.6982 61.5193 -56.8063 -1.9947 178.1662 -179.9238 0.2445 -0.9567 179.2116 117.5694 -1.5183 -120.633 -61.3655 179.5469 60.4322 -1.7581 178.4058 179.9916 0.1555 -60.3747 177.4034 62.0129 179.881 57.6592 -57.7314 60.1601 -62.0618 -177.4523 -56.323 62.9754 -175.7948 61.3925 -179.3091 -58.0793 -179.0278 -59.7294 61.5003 179.5889 -61.0985 60.3224 58.5128 177.8254 -60.7536 -59.6955 59.6172 -178.9619 -67.3169 52.5112 172.0502 55.6162 175.4443 -65.0167 175.0984 -65.0735 54.4656 -179.7954 59.1644 -58.2431 -57.762 -178.8022 63.7903 57.7127 -63.3274 179.265 -179.3895 -59.2538 60.3603 -57.8499 62.2858 -178.1001 58.4883 178.6241</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.1891"
                                 y3="-0.5321"
                                 z3="0.1156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.2862"
                                 y3="-0.3657"
                                 z3="-0.3162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3039"
                                 y3="-1.7744"
                                 z3="-1.4619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.6293"
                                 y3="-0.8545"
                                 z3="1.4884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.6300"
                                 y3="-2.1213"
                                 z3="0.8086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.9285"
                                 y3="-1.8981"
                                 z3="-0.5385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.4318"
                                 y3="1.2576"
                                 z3="-0.3436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3099"
                                 y3="2.2630"
                                 z3="0.5867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5309"
                                 y3="0.1896"
                                 z3="-0.9162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5636"
                                 y3="0.5729"
                                 z3="0.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0936"
                                 y3="1.9949"
                                 z3="-1.5247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4632"
                                 y3="3.0381"
                                 z3="-0.0616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.1500"
                                 y3="3.9482"
                                 z3="0.9473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0667"
                                 y3="-1.5052"
                                 z3="-0.2889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.3074"
                                 y3="-1.0219"
                                 z3="0.3168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5969"
                                 y3="-3.1911"
                                 z3="0.7195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.4174"
                                 y3="2.9865"
                                 z3="0.9795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.6980"
                                 y3="1.7219"
                                 z3="1.4598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.2821"
                                 y3="0.6602"
                                 z3="-1.5617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.0273"
                                 y3="-0.5201"
                                 z3="-1.5407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.2608"
                                 y3="1.3344"
                                 z3="0.8424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1348"
                                 y3="0.0544"
                                 z3="1.3357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.3485"
                                 y3="2.4640"
                                 z3="-2.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7700"
                                 y3="2.7807"
                                 z3="-1.1704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6763"
                                 y3="1.3128"
                                 z3="-2.1542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2126"
                                 y3="2.3502"
                                 z3="-0.4651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.0952"
                                 y3="3.6506"
                                 z3="-0.8908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.9679"
                                 y3="4.4956"
                                 z3="0.4683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5688"
                                 y3="3.3694"
                                 z3="1.7767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.4466"
                                 y3="4.6795"
                                 z3="1.3581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3497"
                                 y3="-1.8050"
                                 z3="1.7319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.6251"
                                 y3="-2.0012"
                                 z3="-1.5010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.7097"
                                 y3="-2.4693"
                                 z3="-0.2344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.1895"
                                 y3="-4.0629"
                                 z3="1.2372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.8149"
                                 y3="-3.4450"
                                 z3="-0.3204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.5113"
                                 y3="-2.8668"
                                 z3="1.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.505974 0.000000 2.296649 4.936201 0.000000 5.020508 2.302048 6.689794 0.000000 2.254329 5.340068 2.319882 6.422285 0.000000 5.337006 2.257170 6.301649 2.299336 6.699136 0.000000 2.457887 2.464681 4.234108 4.247493 4.703100 4.714164 0.000000 2.967745 3.803292 4.947059 5.103838 4.965299 6.045235 1.557693 0.000000 1.420806 2.933328 2.701595 4.917267 3.566709 4.938360 1.547671 2.570318 0.000000 2.987149 1.420982 4.918800 2.710051 4.996051 3.565536 1.552294 2.525938 2.540039 0.000000 3.779819 2.907783 5.074896 4.860826 6.021012 4.915760 1.541619 2.549451 2.503673 2.493317 0.000000 3.585088 5.070372 5.082103 6.594573 5.360791 7.325567 2.615479 1.533354 3.116645 3.939536 3.125085 0.000000 4.657053 6.315539 6.210965 7.533859 6.090030 8.563585 3.946067 2.521091 4.496798 5.041085 4.521848 1.522450 0.000000 1.371396 4.499660 1.226646 6.002218 1.378910 6.013243 3.725394 4.248806 2.371610 4.251063 4.874977 4.588840 5.592379 0.000000 4.527571 1.368991 5.934368 1.226495 6.058322 1.372964 3.728448 4.893697 4.209581 2.367974 4.170505 6.275780 7.408282 5.429678 0.000000 3.637647 6.608058 2.904719 7.633405 1.444751 7.738608 6.095206 6.369396 4.848196 6.392289 7.343829 6.630666 7.288005 2.490109 7.248238 0.000000 3.963296 4.050740 6.002672 5.032749 5.950250 6.204149 2.177130 1.098503 3.509359 2.720323 2.776965 2.150165 2.741796 5.287245 4.985834 7.371902 0.000000 2.669938 4.051876 4.831083 5.036286 4.350502 6.205006 2.178135 1.098050 2.832180 2.723475 3.491647 2.152341 2.706912 3.917329 4.987797 5.752324 1.753288 0.000000 2.059991 3.916185 2.642217 5.976561 3.895112 5.894251 2.185888 2.851274 1.096556 3.496878 2.725205 2.817358 4.226024 2.631459 5.236576 5.039314 3.841571 3.255433 0.000000 2.055019 2.574076 2.648390 4.718228 3.891567 4.257071 2.181029 3.519258 1.097844 2.755459 2.731753 4.131599 5.558461 2.631019 3.802784 5.037616 4.335877 3.815183 1.762974 0.000000 3.989219 2.057508 5.984223 2.661088 5.988567 3.890651 2.181223 2.745210 3.492396 1.098008 2.720621 4.193803 5.128168 5.298153 2.631307 7.403236 2.479184 3.047267 4.334326 3.755910 0.000000 2.689449 2.056935 4.795387 2.659313 4.380094 3.889684 2.182189 2.743369 2.804263 1.097452 3.456751 4.195774 5.109055 3.914241 2.629975 5.770785 3.039531 2.480950 3.821430 3.135328 1.774717 0.000000 4.073135 3.901186 5.050607 5.933042 6.229116 5.875748 2.195123 2.846786 2.744509 3.470598 1.094943 2.842682 4.265895 5.014716 5.207557 7.478499 3.198814 3.855127 2.507872 3.067755 3.747160 4.330550 0.000000 4.624361 3.300902 6.118053 4.872463 6.877939 5.191299 2.189569 2.771533 3.474559 2.757468 1.095686 3.427721 4.605878 5.819471 4.362927 8.248499 2.548323 3.758994 3.736971 3.750921 2.526664 3.757223 1.769573 0.000000 4.094651 2.562730 5.084494 4.666898 6.254234 4.241789 2.197749 3.515737 2.768746 2.727592 1.095933 4.148746 5.586162 5.042868 3.770564 7.506657 3.769108 4.343462 3.086920 2.540690 3.053149 3.749159 1.757490 1.769568 0.000000 3.113265 5.257137 4.244322 6.943634 4.668067 7.467700 2.863807 2.175811 2.774851 4.276735 3.489978 1.094358 2.133635 3.862181 6.515583 5.833144 3.067352 2.528639 2.219113 3.796405 4.769980 4.440570 3.081882 4.067417 4.364951 0.000000 4.303096 5.281543 5.587283 6.948195 6.209541 7.493314 2.890952 2.173738 3.506793 4.288321 2.816739 1.094602 2.140042 5.280944 6.532491 7.460592 2.495398 3.066427 3.070428 4.367736 4.430745 4.781512 2.267818 3.007370 3.839622 1.766591 0.000000 5.344745 7.200920 6.593896 8.554953 6.634256 9.457980 4.764639 3.473253 5.137844 5.993502 5.169268 2.160838 1.094554 6.115154 8.357341 7.716482 3.741519 3.718727 4.655439 6.177746 6.121474 6.108092 4.702777 5.298482 6.210983 2.458547 2.463368 0.000000 4.459207 6.473193 6.084191 7.506057 5.575729 8.678803 4.237803 2.782598 4.638521 5.158295 5.118756 2.170589 1.094672 5.317944 7.479609 6.724197 3.114407 2.512882 4.487792 5.733506 5.323455 4.990026 4.995104 5.277987 6.140232 2.488235 3.060413 1.771868 0.000000 5.363850 6.495469 7.095082 7.510452 6.924830 8.703655 4.258353 2.779679 5.115677 5.168801 4.687241 2.170257 1.094682 6.430214 7.496051 8.184005 2.546386 3.052563 4.970620 6.132802 5.020006 5.296761 4.540689 4.510573 5.781300 3.055561 2.497933 1.771981 1.775083 0.000000 2.362137 5.268574 3.194275 6.058975 1.015429 6.676764 4.628603 4.692642 3.781388 4.750158 6.074619 5.240052 5.809887 2.062426 5.883752 2.121729 5.584033 3.903995 4.250268 4.243938 5.648341 3.969393 6.385390 6.813510 6.405554 4.702265 6.181901 6.455727 5.179230 6.557748 0.000000 5.286603 2.423069 5.933465 3.201789 6.668954 1.014439 4.707071 6.166532 4.734335 3.841288 4.730525 7.304602 8.645306 5.840530 2.089105 7.648775 6.428015 6.427830 5.582772 3.890938 4.298728 4.298134 5.579355 5.139772 3.899627 7.354353 7.388939 9.463308 8.828990 8.861622 6.796203 0.000000 6.218608 3.210168 7.154036 2.596706 7.421600 1.014406 5.674693 6.947320 5.915952 4.432525 5.888135 8.274419 9.467640 6.844856 2.089314 8.392290 7.047208 7.048382 6.888916 5.237430 4.650241 4.649106 6.864821 6.089370 5.214540 8.437952 8.460550 10.389859 9.545235 9.567728 7.358176 1.731979 0.000000 4.210242 6.787167 3.647830 7.540091 2.065563 7.648882 6.627252 6.980849 5.457934 6.683801 7.916437 7.422344 8.083460 3.183000 7.232187 1.092714 7.922763 6.302463 5.812030 5.533169 7.680657 5.971719 8.170990 8.787949 8.004733 6.706714 8.271188 8.595827 7.477661 8.915261 2.459289 7.628048 8.191613 0.000000 3.945872 6.834144 2.525282 8.086938 2.104949 7.899412 6.336359 6.759373 4.934567 6.759768 7.425377 6.901308 7.683642 2.611517 7.550139 1.092420 7.808092 6.291346 4.980820 4.980630 7.817218 6.283948 7.462704 8.406720 7.493515 6.014370 7.620345 8.024499 7.237862 8.627497 3.008047 7.670200 8.580687 1.788587 0.000000 4.208584 7.404585 3.642775 8.389853 2.065440 8.675731 6.625431 6.661107 5.455043 7.021649 7.911760 6.768061 7.217720 3.180117 8.084262 1.092659 7.655851 5.971091 5.533263 5.808524 7.978445 6.358047 7.973672 8.779125 8.194806 5.945398 7.655755 7.560108 6.555233 8.146013 2.461672 8.623546 9.343781 1.782705 1.788461 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4538024 0.3379201 0.2259169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-14.01990 -10.04461 -10.03633 -9.94169 -9.93939 -9.92555 -9.92048 -9.88907 -9.88652 -9.88072 -9.87673 -1.02782 -1.02361 -0.94049 -0.93613 -0.85165 -0.83617 -0.75803 -0.70193 -0.67242 -0.64293 -0.61589 -0.61351 -0.55909 -0.53664 -0.52540 -0.50634 -0.50148 -0.48044 -0.46713 -0.44411 -0.43916 -0.42541 -0.41509 -0.40931 -0.39714 -0.38314 -0.38237 -0.37922 -0.37027 -0.35659 -0.35132 -0.34442 -0.33142 -0.33021 -0.32430 -0.31659 -0.30157 -0.29747 -0.28087 -0.27748 -0.26831 -0.24741 -0.24104 -0.23205 -0.22499 -0.22406 -0.21070</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="200">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">1.13221 0.85949 0.93781 0.86753 1.16277 1.13230 1.18732 0.33001 0.29924 0.37954 1.13221 0.85949 0.93938 0.86256 1.11999 1.15442 1.20779 0.28307 0.31899 0.39658 1.13245 0.85927 0.96972 0.83688 1.16379 1.18191 1.06759 0.41381 0.41552 0.23182 1.13245 0.85926 0.97092 0.83554 1.18560 1.17463 1.05077 0.40971 0.41489 0.22958 1.15905 0.83131 0.81924 0.67641 1.09996 1.07384 0.96785 0.31630 0.27439 0.15865 1.15905 0.83139 0.82262 0.70332 1.07630 1.09098 0.99744 0.34681 0.37550 0.21822 1.17436 0.81391 0.72263 0.52370 0.85394 0.86018 0.86293 -0.03117 -0.01996 -0.04610 1.17428 0.81415 0.72285 0.63960 0.89051 0.89026 0.88830 0.10290 0.12327 0.15180 1.17432 0.81410 0.74275 0.63618 0.90729 0.89256 0.81973 0.14362 0.13972 0.08218 1.17434 0.81409 0.74346 0.62281 0.88537 0.85356 0.87637 0.12484 0.12097 0.11068 1.17420 0.81424 0.72202 0.71922 0.91773 0.91460 0.89566 0.21837 0.22008 0.18417 1.17423 0.81424 0.72451 0.60397 0.88875 0.89912 0.89346 0.12822 0.14233 0.14177 1.17422 0.81432 0.72581 0.67813 0.91491 0.90722 0.90055 0.20760 0.19423 0.18314 1.17443 0.81435 0.79871 0.10397 0.81091 0.81318 0.88175 0.12324 0.11751 0.06723 1.17446 0.81436 0.80108 0.10689 0.81158 0.81883 0.86833 0.13350 0.11649 0.08223 1.17420 0.81442 0.73453 0.68719 0.87228 0.85366 0.98640 0.13854 0.12679 0.22971 0.51752 0.28646 0.51609 0.27199 0.51870 0.25175 0.51577 0.23745 0.51765 0.25600 0.51632 0.23884 0.51582 0.26106 0.51418 0.26799 0.51242 0.24811 0.52127 0.25625 0.52097 0.26414 0.51577 0.26414 0.51534 0.27185 0.51551 0.27332 0.49483 0.18465 0.49112 0.18116 0.48934 0.17163 0.51739 0.25408 0.50818 0.22183 0.51754 0.25510</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4358 -0.2584 0.0452</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5086</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.8924 -86.5532 -101.3020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3423 -20.4503 -3.4905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6901 7.0294 -7.7195 -3.3423 -20.4503 -3.4905</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.4254 -52.0264 -0.0574 20.0215 -62.5092 -23.8187 -3.2835 -7.5511 6.5413 40.1226</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3106.8177 -2550.8984 -598.7902 -121.0009 -194.5053 12.3036 -27.0607 -41.0143 -11.6091 -788.0155 -712.2922 -540.1654 13.6842 -40.6537 -2.2508</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="-1.266642"
                                 y3="-0.41694"
                                 z3="0.107873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.179792"
                                 y3="-0.382789"
                                 z3="-0.350409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.023237"
                                 y3="-2.026552"
                                 z3="-1.447867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.41887"
                                 y3="-1.064599"
                                 z3="1.537054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.551073"
                                 y3="-2.139432"
                                 z3="0.843961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.710563"
                                 y3="-2.047587"
                                 z3="-0.577088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.404713"
                                 y3="1.31582"
                                 z3="-0.369389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.341189"
                                 y3="2.312918"
                                 z3="0.575508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.561324"
                                 y3="0.286486"
                                 z3="-0.994132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.449139"
                                 y3="0.587126"
                                 z3="0.505656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.115561"
                                 y3="2.059496"
                                 z3="-1.530589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.448711"
                                 y3="3.17403"
                                 z3="-0.074699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.109016"
                                 y3="4.121203"
                                 z3="0.951517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.962534"
                                 y3="-1.584918"
                                 z3="-0.271078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.138323"
                                 y3="-1.166781"
                                 z3="0.31686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.345781"
                                 y3="-3.367235"
                                 z3="0.772545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.413658"
                                 y3="2.992051"
                                 z3="1.025877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.790807"
                                 y3="1.738443"
                                 z3="1.409427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.314403"
                                 y3="0.777066"
                                 z3="-1.636952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.01321"
                                 y3="-0.455979"
                                 z3="-1.598551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.176995"
                                 y3="1.301328"
                                 z3="0.933597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.964425"
                                 y3="0.034644"
                                 z3="1.329313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.389131"
                                 y3="2.518636"
                                 z3="-2.224394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.759718"
                                 y3="2.865731"
                                 z3="-1.133123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.752524"
                                 y3="1.366445"
                                 z3="-2.106833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.226291"
                                 y3="2.518707"
                                 z3="-0.513084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.029123"
                                 y3="3.77278"
                                 z3="-0.906172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.907451"
                                 y3="4.727398"
                                 z3="0.485868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.559892"
                                 y3="3.548556"
                                 z3="1.783861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.366321"
                                 y3="4.816247"
                                 z3="1.387173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.400585"
                                 y3="-1.669924"
                                 z3="1.736757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.402322"
                                 y3="-2.075999"
                                 z3="-1.545731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.426422"
                                 y3="-2.684501"
                                 z3="-0.240294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.892316"
                                 y3="-4.17825"
                                 z3="1.372558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.378522"
                                 y3="-3.685873"
                                 z3="-0.281475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.380628"
                                 y3="-3.19785"
                                 z3="1.123857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.476938 0.000000 2.362967 4.644548 0.000000 4.941259 2.358537 6.281054 0.000000 2.271248 5.185885 2.354534 6.105396 0.000000 5.282116 2.272927 5.799582 2.349670 6.421519 0.000000 2.454315 2.456936 4.269603 4.287897 4.706129 4.720624 0.000000 2.920149 3.805194 5.074873 5.144923 4.977858 6.062935 1.563139 0.000000 1.485495 2.894137 2.773663 4.906555 3.636312 4.885780 1.543717 2.572675 0.000000 2.922643 1.485744 4.764972 2.769805 4.852862 3.637044 1.545161 2.487671 2.526205 0.000000 3.806860 2.913789 5.153123 4.947286 6.059182 4.950892 1.551369 2.573323 2.498659 2.534845 0.000000 3.600215 5.088517 5.409410 6.652599 5.503818 7.357703 2.641016 1.546250 3.157645 3.927648 3.152348 0.000000 4.692129 6.354119 6.599946 7.602166 6.277143 8.617314 3.991717 2.556656 4.570115 5.034775 4.561731 1.544752 0.000000 1.411397 4.313962 1.258396 5.700840 1.377380 5.700152 3.745371 4.305646 2.447110 4.118325 4.933841 4.790632 5.837466 0.000000 4.473214 1.406653 5.522242 1.256194 5.795956 1.379283 3.755911 4.927698 4.185460 2.442371 4.232434 6.327467 7.476639 5.151625 0.000000 3.669993 6.379648 2.911492 7.186592 1.464296 7.304448 6.107473 6.428883 4.921791 6.220889 7.393065 6.863297 7.591991 2.485795 6.862452 0.000000 3.909905 4.050054 6.102806 5.074349 5.929151 6.231937 2.180962 1.110786 3.514414 2.669553 2.810311 2.170899 2.764850 5.317614 5.022190 7.391757 0.000000 2.562448 4.052297 4.884486 5.059122 4.296068 6.208269 2.184506 1.107971 2.817435 2.675760 3.518666 2.167113 2.761322 3.904070 5.007204 5.744690 1.780275 0.000000 2.114793 3.899982 2.898011 5.989151 4.023710 5.861080 2.202802 2.863734 1.104995 3.502001 2.749667 2.864282 4.302887 2.804399 5.236668 5.206477 3.870790 3.237102 0.000000 2.117664 2.524376 2.555311 4.688455 3.903925 4.176492 2.196536 3.535660 1.103180 2.766626 2.757962 4.190435 5.643212 2.614680 3.755821 5.020313 4.354164 3.803693 1.793036 0.000000 3.936102 2.117765 5.864137 2.739347 5.848204 3.981110 2.199765 2.737296 3.499205 1.105890 2.788131 4.203501 5.130488 5.188193 2.719573 7.233427 2.444671 3.037324 4.367200 3.781124 0.000000 2.583312 2.114908 4.570271 2.697368 4.161838 3.938442 2.200063 2.731919 2.791009 1.103901 3.507408 4.201216 5.127254 3.708276 2.682222 5.519116 3.023520 2.447487 3.813526 3.125519 1.797611 0.000000 4.098617 3.890572 5.203964 6.013933 6.305331 5.881830 2.210895 2.900886 2.720184 3.508207 1.104480 2.903169 4.346880 5.117121 5.253411 7.587799 3.284659 3.899437 2.506029 3.066250 3.827689 4.373787 0.000000 4.634098 3.367787 6.192273 5.032905 6.895175 5.315606 2.195804 2.763844 3.472616 2.823844 1.105863 3.392540 4.570453 5.865711 4.501573 8.279346 2.547374 3.773662 3.750546 3.793897 2.625416 3.835511 1.786017 0.000000 4.147379 2.515433 5.118890 4.686641 6.286439 4.222518 2.199516 3.531912 2.785375 2.743079 1.103674 4.200576 5.643907 5.087455 3.769876 7.529360 3.774789 4.355572 3.158196 2.587933 3.070608 3.768541 1.788912 1.787742 0.000000 3.150324 5.278135 4.644828 6.993640 4.862645 7.490085 2.896510 2.186548 2.826010 4.275234 3.523375 1.107366 2.174121 4.119208 6.561304 6.127840 3.092213 2.522989 2.264494 3.863253 4.792059 4.443610 3.125542 4.048845 4.438323 0.000000 4.317228 5.279656 5.908803 7.011008 6.350870 7.513295 2.894940 2.190851 3.518639 4.275913 2.815122 1.107205 2.176827 5.475357 6.577437 7.691867 2.534555 3.091492 3.096729 4.403847 4.446574 4.790124 2.306953 2.941408 3.869056 1.777759 0.000000 5.412887 7.259023 7.080749 8.641444 6.885389 9.530394 4.831228 3.524692 5.236068 6.010168 5.231485 2.203432 1.105351 6.427376 8.445193 8.111560 3.785869 3.777167 4.759127 6.291965 6.147358 6.142049 4.805372 5.279148 6.303449 2.517975 2.525309 0.000000 4.495174 6.517299 6.466367 7.555641 5.765127 8.729806 4.290744 2.812395 4.727856 5.145504 5.168350 2.197554 1.106350 5.561669 7.540302 7.033388 3.118692 2.558588 4.575409 5.827744 5.311411 4.997500 5.081691 5.256813 6.204518 2.539259 3.103194 1.787527 0.000000 5.388209 6.528712 7.435919 7.583196 7.076736 8.760439 4.298263 2.824244 5.180480 5.156486 4.719402 2.200168 1.106562 6.639291 7.565316 8.441885 2.574209 3.131228 5.046090 6.208206 5.011534 5.319723 4.626451 4.464138 5.816907 3.103098 2.542038 1.787548 1.785782 0.000000 2.347138 5.195463 3.226671 5.854260 1.019887 6.545429 4.606540 4.631699 3.829905 4.629283 6.078438 5.258452 5.851389 2.056821 5.740101 2.168863 5.491750 3.783582 4.306908 4.277558 5.516126 3.794055 6.404472 6.790913 6.421919 4.757814 6.203951 6.538146 5.221123 6.577410 0.000000 5.223611 2.406312 5.426667 3.244498 6.415417 1.016901 4.676952 6.146228 4.647160 3.887846 4.725656 7.297894 8.661201 5.536026 2.089406 7.251110 6.421091 6.392595 5.513239 3.780624 4.365184 4.320189 5.536297 5.223896 3.858380 7.338867 7.365797 9.498781 8.847023 8.879467 6.679323 0.000000 6.137917 3.218284 6.594636 2.607338 7.082242 1.015650 5.673921 6.954843 5.854285 4.486001 5.927239 8.298614 9.510519 6.482961 2.067147 7.867599 7.066025 7.035872 6.847640 5.149903 4.724910 4.673633 6.878155 6.222020 5.200372 8.450230 8.479555 10.452237 9.578977 9.615911 7.179563 1.767263 0.000000 4.288321 6.565092 3.652383 7.039386 2.133692 7.206862 6.639999 7.019886 5.564945 6.504504 7.962463 7.631158 8.346961 3.208022 6.822906 1.106070 7.903345 6.278930 6.008504 5.565254 7.477726 5.711812 8.279749 8.805540 8.026479 6.989168 8.478384 8.949693 7.744882 9.123040 2.581887 7.249714 7.641761 0.000000 3.911208 6.466063 2.439388 7.508838 2.083928 7.281929 6.271963 6.778296 4.921800 6.494952 7.400427 7.129178 8.005144 2.533603 7.012352 1.101616 7.790023 6.243286 5.100561 4.846878 7.563883 5.941217 7.514391 8.369608 7.428693 6.314910 7.844834 8.461315 7.567874 8.894908 3.015571 7.083070 7.869027 1.792946 0.000000 4.296812 7.289523 3.680081 8.096521 2.132102 8.347675 6.745553 6.854656 5.586909 6.978137 8.055672 7.115723 7.665406 3.224061 7.830140 1.105902 7.830047 6.110266 5.729202 5.831269 7.954949 6.249865 8.163308 8.919912 8.299741 6.324537 7.996455 8.086212 7.018880 8.566279 2.575029 8.304189 8.926845 1.799474 1.793694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4164900 0.3670820 0.2294290</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= 194 195 195 195 195 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8375 LenP2D= 26791.</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= 200 RedAO= T EigKep= 2.74D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36.</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">-802.027614255736</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.947699217936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079915037800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.335482192597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.387782974661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.352147735937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016665543340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.466026756411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113879020474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.486423754411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020396998000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487423716977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000999962566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487495593674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071876697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487497996053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002402380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487429093378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068902676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487428491565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000601812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487429564962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001073397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487429630022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487429647473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487429648299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487429648360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.487429648355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-802.487429648</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.995906961125e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.252064410692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.462442718256e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.71450527e-01 -1.01660050e-01 1.77961809e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003675530 0.005992826 0.036641802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004611568 -0.008765868 -0.034529548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010026882 -0.011209061 -0.046356387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010256647 0.008492872 0.045102844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009769020 0.010995757 -0.002354665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406770 -0.007775276 -0.015443802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006001678 -0.006593273 -0.000886242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097877 -0.007075980 -0.002922948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016464740 0.015109293 -0.022675288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021619913 0.020384583 0.021202107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355808 -0.001231894 -0.005554491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454317 -0.001782480 0.001944051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002766888 0.003149095 0.000169381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008370220 -0.009534339 0.034097310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009713227 -0.017165140 -0.021226369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119076 0.000098520 0.005020100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005892486 0.004595280 0.001840410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003011418 -0.004323632 0.004791417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003449961 0.003740557 -0.004673565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004253924 -0.001896154 -0.004064746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473096 0.005290892 0.003439861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002371586 -0.001674998 0.005812626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004659738 0.003760114 -0.003315179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003378771 0.004256251 0.003303111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003566504 -0.004698587 -0.001523325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003924538 -0.005732810 -0.004463985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002637634 0.002683324 -0.007038673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005858919 0.004686214 -0.001203752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002640828 -0.002997534 0.006093705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003923095 0.005192035 0.003899163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003049467 0.003064396 0.002247267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447832 0.001823023 -0.002465986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034429 0.002378939 0.006473736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746197 -0.011241371 0.001832142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864395 0.000890218 -0.004985843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011170390 -0.002885796 0.001773763</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046356387</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011245301</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">-802.501387547954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501413984634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026436680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501414033804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501414042173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501414110082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501414110569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501414110572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501414110581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-802.501414111</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.986819859126e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.238693093091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.456476874496e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.793769 -18.791451 -18.740148 -18.737607 -14.028445 -14.024289 -10.044823 -10.037873 -9.945098 -9.943024 -9.930340 -9.922236 -9.892065 -9.891624 -9.885023 -9.882057 -1.000992 -0.997183 -0.920731 -0.916704 -0.848285 -0.834944 -0.755316 -0.694751 -0.662570 -0.634142 -0.612861 -0.610421 -0.555261 -0.536479 -0.523432 -0.500874 -0.495340 -0.477364 -0.459984 -0.437084 -0.429067 -0.417124 -0.408754 -0.403868 -0.392304 -0.380640 -0.379758 -0.372357 -0.367026 -0.352948 -0.348490 -0.340935 -0.331019 -0.328066 -0.324044 -0.313596 -0.300839 -0.297837 -0.279812 -0.277404 -0.273026 -0.245106 -0.238785 -0.232923 -0.222721 -0.221738 -0.214933 -0.001495 0.001905 0.039165 0.047868 0.073337 0.078364 0.084922 0.090949 0.102925 0.104379 0.113586 0.120153 0.123107 0.131168 0.135570 0.139431 0.146223 0.151320 0.156553 0.157831 0.172111 0.174411 0.177495 0.182731 0.190209 0.194389 0.198896 0.204951 0.214421 0.219021 0.224028 0.230818 0.239628 0.242253 0.246496 0.260855 0.264008 0.265015 0.274504 0.275709 0.290103 0.296632 0.301833 0.307334 0.319407 0.330432 0.351356 0.353295 0.362882 0.369673 0.377519 0.380889 0.398132 0.420717 0.423184 0.431569 0.446047 0.457058 0.461714 0.463581 0.488173 0.494806 0.506612 0.517601 0.520068 0.523309 0.558871 0.582742 0.595871 0.600720 0.609443 0.615325 0.628665 0.688374 0.710146 0.723916 0.744164 0.766108 0.794693 0.813789 0.830455 0.833295 0.848582 0.870791 0.879820 0.891659 0.912526 0.914488 0.928554 0.933581 0.967698 0.978319 0.983001 0.999771 1.040452 1.050685 1.059419 1.064525 1.073049 1.081269 1.089882 1.097234 1.111804 1.122036 1.158957 1.161444 1.195747 1.204445 1.232518 1.255471 1.286896 1.302628 1.325838 1.360452 1.395785 1.430309 1.476677 1.645705 1.659330 1.741953 1.758437 22.356069 22.374953 22.471200 22.541938 22.565860 22.604498 22.630523 22.653528 22.679618 22.699171 31.442705 31.470289 41.520068 41.523071 41.534873 41.541696</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T19:12:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.288200 -0.274458 -0.272770 -0.263335 -0.376995 -0.621629 0.285570 -0.397920 -0.352467 -0.326489 -0.780291 -0.410604 -0.700130 0.294711 0.272251 -0.617722 0.196015 0.211927 0.229551 0.246777 0.226351 0.244842 0.223128 0.217830 0.239470 0.222481 0.214892 0.220088 0.212811 0.211170 0.320515 0.327718 0.339026 0.228530 0.269996 0.227361</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13235 0.85938 0.94378 0.89827 1.18761 1.08309 1.15703 0.38771 0.28721 0.39284 1.13235 0.85938 0.94529 0.89188 1.13091 1.12449 1.17347 0.32939 0.32474 0.40280 1.13252 0.85921 0.97274 0.85215 1.14251 1.19114 1.05099 0.42659 0.41518 0.25190 1.13252 0.85921 0.97392 0.85000 1.16648 1.18943 1.02781 0.41873 0.42905 0.23481 1.15908 0.83131 0.81936 0.68929 1.12392 1.03332 0.97159 0.36314 0.22070 0.16778 1.15906 0.83139 0.82270 0.70984 1.09361 1.07417 0.98988 0.37324 0.35383 0.21058 1.17436 0.81393 0.72399 0.51843 0.85594 0.86161 0.85922 -0.02803 -0.02674 -0.04954 1.17431 0.81416 0.72150 0.64935 0.88705 0.88465 0.88112 0.11025 0.11472 0.15009 1.17443 0.81406 0.74390 0.65799 0.88784 0.89005 0.80141 0.14688 0.13738 0.08360 1.17444 0.81404 0.74498 0.64834 0.87732 0.83613 0.86195 0.13149 0.11832 0.10389 1.17423 0.81426 0.72102 0.72868 0.91092 0.91039 0.89072 0.21444 0.21945 0.18375 1.17428 0.81426 0.72272 0.62138 0.88525 0.88673 0.88476 0.13269 0.13316 0.14499 1.17426 0.81435 0.72431 0.69113 0.90863 0.89833 0.89199 0.21242 0.19407 0.18519 1.17453 0.81438 0.80062 0.12582 0.79540 0.79929 0.86915 0.13141 0.10762 0.05916 1.17456 0.81439 0.80299 0.12942 0.79319 0.80345 0.85864 0.13727 0.12060 0.07076 1.17424 0.81445 0.73175 0.69649 0.89343 0.81452 0.98247 0.16491 0.11142 0.22418 0.51287 0.29845 0.51194 0.27692 0.51544 0.26220 0.51007 0.23457 0.51339 0.25999 0.51146 0.24094 0.51159 0.27223 0.51013 0.27513 0.50874 0.25066 0.51589 0.26767 0.51605 0.27417 0.51127 0.27105 0.51075 0.27850 0.51079 0.27981 0.49135 0.18536 0.48761 0.17740 0.48844 0.17223 0.51139 0.26023 0.50453 0.22465 0.51156 0.26180</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.329267 -0.314694 -0.294924 -0.281949 -0.379489 -0.618308 0.296815 -0.387216 -0.337533 -0.310906 -0.767858 -0.400219 -0.694681 0.322618 0.294731 -0.607879 0.188681 0.211136 0.222356 0.255365 0.226616 0.247600 0.216175 0.214735 0.240598 0.216444 0.209776 0.217681 0.210751 0.209403 0.323294 0.334993 0.339330 0.228374 0.270812 0.226639</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">-2.67761936e-01 4.88160390e-03 -4.31620662e-03</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">-0.6806 0.0124 -0.0110</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6808</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.5999 -86.8169 -100.9995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7049 -19.1441 -3.3883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8722 6.6552 -7.5273 -2.7049 -19.1441 -3.3883</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.0959 -51.5759 -2.4288 21.5753 -58.0059 -21.5375 -4.2179 -2.6043 8.7757 42.4506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2838.1817 -2791.8727 -618.2277 -54.5761 -143.3370 35.5756 -28.0977 -26.7961 -0.8333 -774.2877 -650.7352 -594.7026 20.0367 -47.7906 11.6696</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">-802.5014141</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.123E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.774E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6484287,4.9479694,-5.5963981,-2.0110028,-14.2331688,-2.5191329</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H20N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2677619 0.0048816 -0.0043162</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="-1.26664161"
                        y3="-0.41694024"
                        z3="0.10787335">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007282 -0.000007878 0.000004635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006268 -0.000008501 -0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004112 -0.000001953 0.000016403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002329 0.000006268 0.000001117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001076 -0.000009007 0.000012792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003894 0.000003514 0.000013243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002599 -0.000009823 -0.000004483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002729 0.000005507 -0.000008672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016785 0.000008105 0.000001913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010116 0.000008870 0.000006909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000974 0.000001226 -0.000004098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002210 -0.000009356 -0.000008252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002313 0.000003949 -0.000007397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000424 0.000007234 -0.000023566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002110 0.000011339 0.000018042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009061 0.000009708 0.000003616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000942 0.000002344 -0.000004910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005842 0.000001869 -0.000000287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001131 -0.000001690 -0.000003429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003208 -0.000006828 0.000001318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000660 0.000005335 0.000003947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002304 0.000000586 0.000004162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001885 -0.000002326 -0.000002009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002797 -0.000003120 -0.000000951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004172 -0.000003130 -0.000001379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000937 -0.000003393 -0.000005247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000955 0.000001002 -0.000009521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005983 -0.000000106 -0.000015173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006237 -0.000000107 -0.000008579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004271 0.000003044 -0.000010427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005324 -0.000003612 0.000002773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009280 -0.000002587 0.000008905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005070 0.000000038 0.000008987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000443 0.000002655 0.000012749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006534 -0.000007177 0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000007911 -0.000001997 -0.000004216</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.17979222"
                        y3="-0.38278874"
                        z3="-0.35040924"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.02323672"
                        y3="-2.02655206"
                        z3="-1.44786729"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.41886995"
                        y3="-1.06459926"
                        z3="1.53705426"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.55107323"
                        y3="-2.13943188"
                        z3="0.84396057"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.71056281"
                        y3="-2.04758749"
                        z3="-0.57708843"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.40471325"
                        y3="1.3158197"
                        z3="-0.36938864"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.34118869"
                        y3="2.31291775"
                        z3="0.57550825"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56132444"
                        y3="0.28648612"
                        z3="-0.994132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.44913899"
                        y3="0.5871261"
                        z3="0.50565564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.11556136"
                        y3="2.05949551"
                        z3="-1.53058936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.44871112"
                        y3="3.17402966"
                        z3="-0.07469933"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.10901642"
                        y3="4.12120258"
                        z3="0.95151701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.96253352"
                        y3="-1.58491781"
                        z3="-0.27107759"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.13832251"
                        y3="-1.16678145"
                        z3="0.31685979"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.34578077"
                        y3="-3.36723541"
                        z3="0.77254467"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.41365766"
                        y3="2.99205079"
                        z3="1.02587675"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.79080733"
                        y3="1.73844306"
                        z3="1.40942716"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.31440328"
                        y3="0.77706565"
                        z3="-1.63695247"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.01320973"
                        y3="-0.45597855"
                        z3="-1.598551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17699501"
                        y3="1.30132776"
                        z3="0.93359699"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.96442468"
                        y3="0.0346436"
                        z3="1.32931307"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.38913065"
                        y3="2.51863611"
                        z3="-2.22439391"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75971834"
                        y3="2.86573146"
                        z3="-1.13312312"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.752524"
                        y3="1.36644544"
                        z3="-2.10683345"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2262909"
                        y3="2.5187072"
                        z3="-0.51308439"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.02912294"
                        y3="3.77278038"
                        z3="-0.90617194"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.90745127"
                        y3="4.72739779"
                        z3="0.48586803"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.55989244"
                        y3="3.54855571"
                        z3="1.7838614"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.36632074"
                        y3="4.81624716"
                        z3="1.38717341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.4005852"
                        y3="-1.66992361"
                        z3="1.73675663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.40232249"
                        y3="-2.07599897"
                        z3="-1.54573094"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.42642215"
                        y3="-2.68450132"
                        z3="-0.24029437"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.89231643"
                        y3="-4.17825014"
                        z3="1.37255818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.37852155"
                        y3="-3.68587278"
                        z3="-0.2814746"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.38062774"
                        y3="-3.19784982"
                        z3="1.12385688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H20N2O4)]</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>
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                        id="a1"
                        x3="-1.26664"
                        y3="-0.41694"
                        z3="0.10787"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.17979"
                        y3="-0.38279"
                        z3="-0.35041"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.02324"
                        y3="-2.02655"
                        z3="-1.44787"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.41887"
                        y3="-1.0646"
                        z3="1.53705"/>
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                        id="a5"
                        x3="-2.55107"
                        y3="-2.13943"
                        z3="0.84396"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.71056"
                        y3="-2.04759"
                        z3="-0.57709"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.40471"
                        y3="1.31582"
                        z3="-0.36939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.34119"
                        y3="2.31292"
                        z3="0.57551"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56132"
                        y3="0.28649"
                        z3="-0.99413"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.44914"
                        y3="0.58713"
                        z3="0.50566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.11556"
                        y3="2.0595"
                        z3="-1.53059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.44871"
                        y3="3.17403"
                        z3="-0.0747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.10902"
                        y3="4.1212"
                        z3="0.95152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.96253"
                        y3="-1.58492"
                        z3="-0.27108"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.13832"
                        y3="-1.16678"
                        z3="0.31686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.34578"
                        y3="-3.36723"
                        z3="0.77255"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.41366"
                        y3="2.99205"
                        z3="1.02588"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.79081"
                        y3="1.73844"
                        z3="1.40943"/>
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                        id="a19"
                        x3="-1.3144"
                        y3="0.77707"
                        z3="-1.63695"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.01321"
                        y3="-0.45598"
                        z3="-1.59855"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1770"
                        y3="1.30133"
                        z3="0.9336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.96443"
                        y3="0.03464"
                        z3="1.32931"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.38913"
                        y3="2.51864"
                        z3="-2.22439"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.75972"
                        y3="2.86573"
                        z3="-1.13312"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.75252"
                        y3="1.36645"
                        z3="-2.10683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.22629"
                        y3="2.51871"
                        z3="-0.51308"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.02912"
                        y3="3.77278"
                        z3="-0.90617"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.90745"
                        y3="4.7274"
                        z3="0.48587"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.55989"
                        y3="3.54856"
                        z3="1.78386"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.36632"
                        y3="4.81625"
                        z3="1.38717"/>
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                        id="a31"
                        x3="-2.40058"
                        y3="-1.66992"
                        z3="1.73676"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.40232"
                        y3="-2.0760"
                        z3="-1.54573"/>
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                        id="a33"
                        x3="4.42642"
                        y3="-2.6845"
                        z3="-0.24029"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.89232"
                        y3="-4.17825"
                        z3="1.37256"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.37852"
                        y3="-3.68587"
                        z3="-0.28148"/>
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                        id="a36"
                        x3="-4.38063"
                        y3="-3.19785"
                        z3="1.12386"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <formula concise="C 10 H 20 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</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/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18251.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=000117196-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">000117196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000322 0.000066 0.073789 0.028838</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.382427e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1181.0328434547</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-1.266642"
                                 y3="-0.41694"
                                 z3="0.107873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.179792"
                                 y3="-0.382789"
                                 z3="-0.350409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.023237"
                                 y3="-2.026552"
                                 z3="-1.447867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.41887"
                                 y3="-1.064599"
                                 z3="1.537054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.551073"
                                 y3="-2.139432"
                                 z3="0.843961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.710563"
                                 y3="-2.047587"
                                 z3="-0.577088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.404713"
                                 y3="1.31582"
                                 z3="-0.369389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.341189"
                                 y3="2.312918"
                                 z3="0.575508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.561324"
                                 y3="0.286486"
                                 z3="-0.994132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.449139"
                                 y3="0.587126"
                                 z3="0.505656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.115561"
                                 y3="2.059496"
                                 z3="-1.530589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.448711"
                                 y3="3.17403"
                                 z3="-0.074699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.109016"
                                 y3="4.121203"
                                 z3="0.951517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.962534"
                                 y3="-1.584918"
                                 z3="-0.271078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.138323"
                                 y3="-1.166781"
                                 z3="0.31686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.345781"
                                 y3="-3.367235"
                                 z3="0.772545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.413658"
                                 y3="2.992051"
                                 z3="1.025877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.790807"
                                 y3="1.738443"
                                 z3="1.409427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.314403"
                                 y3="0.777066"
                                 z3="-1.636952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.01321"
                                 y3="-0.455979"
                                 z3="-1.598551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.176995"
                                 y3="1.301328"
                                 z3="0.933597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.964425"
                                 y3="0.034644"
                                 z3="1.329313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.389131"
                                 y3="2.518636"
                                 z3="-2.224394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.759718"
                                 y3="2.865731"
                                 z3="-1.133123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.752524"
                                 y3="1.366445"
                                 z3="-2.106833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.226291"
                                 y3="2.518707"
                                 z3="-0.513084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.029123"
                                 y3="3.77278"
                                 z3="-0.906172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.907451"
                                 y3="4.727398"
                                 z3="0.485868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.559892"
                                 y3="3.548556"
                                 z3="1.783861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.366321"
                                 y3="4.816247"
                                 z3="1.387173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.400585"
                                 y3="-1.669924"
                                 z3="1.736757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.402322"
                                 y3="-2.075999"
                                 z3="-1.545731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.426422"
                                 y3="-2.684501"
                                 z3="-0.240294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.892316"
                                 y3="-4.17825"
                                 z3="1.372558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.378522"
                                 y3="-3.685873"
                                 z3="-0.281475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.380628"
                                 y3="-3.19785"
                                 z3="1.123857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.476938 0.000000 2.362967 4.644548 0.000000 4.941259 2.358537 6.281054 0.000000 2.271248 5.185884 2.354534 6.105396 0.000000 5.282116 2.272927 5.799583 2.349669 6.421519 0.000000 2.454315 2.456937 4.269603 4.287897 4.706130 4.720624 0.000000 2.920149 3.805194 5.074873 5.144923 4.977858 6.062935 1.563139 0.000000 1.485495 2.894136 2.773664 4.906555 3.636312 4.885779 1.543716 2.572675 0.000000 2.922644 1.485744 4.764972 2.769805 4.852862 3.637044 1.545162 2.487672 2.526205 0.000000 3.806860 2.913789 5.153124 4.947286 6.059182 4.950892 1.551369 2.573322 2.498658 2.534845 0.000000 3.600215 5.088518 5.409411 6.652599 5.503818 7.357703 2.641016 1.546250 3.157645 3.927648 3.152347 0.000000 4.692129 6.354119 6.599946 7.602165 6.277144 8.617314 3.991716 2.556656 4.570115 5.034775 4.561730 1.544752 0.000000 1.411397 4.313962 1.258395 5.700840 1.377380 5.700152 3.745371 4.305647 2.447110 4.118325 4.933841 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8.086213 7.018880 8.566279 2.575029 8.304189 8.926845 1.799475 1.793695 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H20N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.039146"
                                 y3="0.779342"
                                 z3="-0.055774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.24639"
                                 y3="-0.310498"
                                 z3="0.270719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.215164"
                                 y3="2.515008"
                                 z3="1.537993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.56884"
                                 y3="-0.004874"
                                 z3="-1.658118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.761739"
                                 y3="2.823869"
                                 z3="-0.7313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.218668"
                                 y3="0.804979"
                                 z3="0.449679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.039703"
                                 y3="-1.388161"
                                 z3="0.34632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.006626"
                                 y3="-2.093928"
                                 z3="-0.575901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.544501"
                                 y3="-0.124853"
                                 z3="1.014017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.225908"
                                 y3="-0.996595"
                                 z3="-0.563141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.529371"
                                 y3="-2.333423"
                                 z3="1.474791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.300967"
                                 y3="-2.588406"
                                 z3="0.110438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.253396"
                                 y3="-3.271241"
                                 z3="-0.895979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.332395"
                                 y3="2.096813"
                                 z3="0.356923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.374827"
                                 y3="0.156193"
                                 z3="-0.427493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.141347"
                                 y3="4.233855"
                                 z3="-0.62176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.51068"
                                 y3="-2.962517"
                                 z3="-1.059055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.288022"
                                 y3="-1.395141"
                                 z3="-1.388374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.388779"
                                 y3="-0.374218"
                                 z3="1.681868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.22427"
                                 y3="0.404663"
                                 z3="1.601903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.686243"
                                 y3="-1.890764"
                                 z3="-1.023082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.904756"
                                 y3="-0.308252"
                                 z3="-1.364165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.278209"
                                 y3="-2.561863"
                                 z3="2.192778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.88303"
                                 y3="-3.290302"
                                 z3="1.047896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.366675"
                                 y3="-1.877515"
                                 z3="2.030822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.826221"
                                 y3="-1.73536"
                                 z3="0.582329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.055638"
                                 y3="-3.301127"
                                 z3="0.921453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.182168"
                                 y3="-3.613763"
                                 z3="-0.404185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.536492"
                                 y3="-2.57384"
                                 z3="-1.706842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.773361"
                                 y3="-4.151545"
                                 z3="-1.364071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.792272"
                                 y3="2.346755"
                                 z3="-1.632187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.967178"
                                 y3="0.908684"
                                 z3="1.429519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.082631"
                                 y3="1.199608"
                                 z3="0.089986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.483073"
                                 y3="4.878844"
                                 z3="-1.233362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.039213"
                                 y3="4.528579"
                                 z3="0.434775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.18998"
                                 y3="4.393806"
                                 z3="-0.9345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 20 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4164899 0.3670820 0.2294290</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= 9316 NPrTT= 46756 LenC2= 8375 LenP2D= 26791.</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= 200 RedAO= T EigKep= 2.74D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 196 196 196 MxSgAt= 36 MxSgA2= 36.</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">-802.052832293099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.904221427614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.148610865486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.326485008892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.422263581278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.369239353003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042754344111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.472693722764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103454369761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.499696150952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027002428187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501190732841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001494581889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501303293380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112560539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501307814628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004521248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501346960192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039145564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501345188758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001771434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501347746819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002558061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501347742461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501347773611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501347774647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501347774743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501347774758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.501347774776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-802.501347775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.986822567566e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.238693590842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.456477142856e+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=206216608.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141358 IEndB=      141358 NGot=   939524096 MDV=   737367689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367689 LenY=   737327248</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=  20100 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523532 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=206085764.</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= 20100 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.63D+02 5.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 7.29D+01 2.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 2.74D-01 5.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 7.99D-05 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 5.51D-09 1.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 4.17D-13 5.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 491 with 111 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 136.96 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">139.760 6.048 144.462 6.428 -2.064 126.644</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">191.169 4.780 203.399 7.981 7.331 249.447</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">PT2165.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T19:21:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.79376 -18.79145 -18.74015 -18.73760 -14.02844 -14.02429 -10.04482 -10.03787 -9.94508 -9.94301 -9.93034 -9.92222 -9.89207 -9.89164 -9.88501 -9.88207 -1.00099 -0.99718 -0.92073 -0.91670 -0.84828 -0.83495 -0.75531 -0.69475 -0.66257 -0.63414 -0.61286 -0.61042 -0.55526 -0.53648 -0.52343 -0.50088 -0.49534 -0.47736 -0.45998 -0.43708 -0.42906 -0.41712 -0.40876 -0.40387 -0.39230 -0.38064 -0.37975 -0.37236 -0.36702 -0.35295 -0.34849 -0.34093 -0.33102 -0.32806 -0.32404 -0.31360 -0.30084 -0.29784 -0.27981 -0.27740 -0.27302 -0.24510 -0.23878 -0.23292 -0.22272 -0.22174 -0.21493</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.00149 0.00191 0.03918 0.04788 0.07335 0.07836 0.08492 0.09095 0.10293 0.10438 0.11359 0.12015 0.12311 0.13115 0.13557 0.13943 0.14621 0.15132 0.15656 0.15784 0.17211 0.17438 0.17750 0.18273 0.19021 0.19439 0.19890 0.20495 0.21444 0.21903 0.22403 0.23081 0.23964 0.24223 0.24649 0.26085 0.26401 0.26503 0.27452 0.27571 0.29012 0.29663 0.30185 0.30735 0.31943 0.33046 0.35136 0.35330 0.36288 0.36967 0.37754 0.38090 0.39816 0.42072 0.42318 0.43157 0.44605 0.45706 0.46172 0.46356 0.48820 0.49480 0.50662 0.51760 0.52005 0.52332 0.55891 0.58275 0.59585 0.60074 0.60949 0.61536 0.62869 0.68842 0.71016 0.72392 0.74418 0.76615 0.79470 0.81380 0.83046 0.83331 0.84859 0.87080 0.87982 0.89166 0.91253 0.91448 0.92856 0.93358 0.96770 0.97832 0.98301 0.99978 1.04045 1.05069 1.05942 1.06452 1.07305 1.08127 1.08989 1.09723 1.11180 1.12205 1.15897 1.16146 1.19575 1.20443 1.23253 1.25549 1.28690 1.30262 1.32583 1.36047 1.39580 1.43028 1.47669 1.64572 1.65934 1.74198 1.75845 22.35607 22.37496 22.47121 22.54194 22.56586 22.60451 22.63054 22.65353 22.67962 22.69918 31.44270 31.47029 41.52008 41.52307 41.53488 41.54170</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.329416 -0.314779 -0.294915 -0.281989 -0.379459 -0.618350 0.297156 -0.387287 -0.337186 -0.310882 -0.767913 -0.400380 -0.694671 0.322640 0.294802 -0.607951 0.188665 0.211123 0.222332 0.255224 0.226554 0.247520 0.216179 0.214724 0.240586 0.216475 0.209813 0.217690 0.210753 0.209418 0.323302 0.334999 0.339344 0.228382 0.270850 0.226647</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.329416 -0.314779 -0.294915 -0.281989 -0.056157 0.055994 0.297156 0.012501 0.140369 0.163192 -0.096423 0.025908 -0.056810 0.322640 0.294802 0.117927</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">-2.56244422e-01 7.68715788e-02 1.43670443e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39760343e+02 6.04814864e+00 1.44462476e+02 6.42813332e+00 -2.06414764e+00 1.26644365e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.3611 -13.0013 -8.7733 -5.6382 -0.0009 -0.0009 -0.0007 3.8822 11.1942</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">-18.9057 -7.5287 10.8019 36.6292 48.0491 69.7427 80.3040 103.4496 112.3685 132.4472 165.3187 177.7210 191.5874 214.1120 219.2968 226.6760 239.3859 266.3425 296.9504 308.5081 320.8146 366.2302 441.2751 473.8770 488.4014 509.3115 525.3897 556.1291 566.0685 619.8774 667.1705 697.9421 704.7393 736.5148 788.1342 843.6691 857.6236 877.2527 884.7381 904.0089 931.7178 944.8311 975.1650 991.0218 1009.5944 1052.5671 1057.3537 1069.3047 1097.6872 1106.0899 1126.4847 1144.5004 1163.7857 1173.2092 1202.0620 1221.6140 1235.4495 1240.7389 1275.8110 1297.1978 1309.5205 1316.1290 1356.5865 1358.6393 1366.6953 1386.4829 1393.7311 1429.9561 1453.9665 1459.5509 1466.0008 1471.6227 1474.8436 1477.2295 1479.2241 1484.6574 1485.0403 1489.0581 1518.1601 1587.7893 1673.9855 1684.0856 2958.5636 2971.8809 2977.4367 2983.5534 2985.9186 3005.0474 3012.7040 3015.5864 3039.6439 3053.8852 3071.0743 3073.0075 3076.1755 3079.5759 3083.5093 3092.7439 3110.9442 3559.1020 3578.8722 3717.6000</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">2.1698 6.0288 5.4376 2.9815 3.7030 3.6481 3.9102 1.1497 3.3387 4.0947 2.8314 3.9613 3.1195 1.4952 1.7787 1.2869 3.6220 3.7192 3.2653 3.1332 1.9705 3.2510 2.4079 3.0104 1.1930 1.0485 4.5177 3.1081 1.1125 4.7927 5.3873 11.8942 11.3222 1.1320 3.0717 4.2217 1.3507 2.7562 2.6497 2.0563 2.0025 2.0763 2.4890 1.4802 8.2422 2.5735 2.0323 1.5839 2.1513 4.9950 1.2795 1.7114 1.7010 1.7191 2.1640 1.6361 1.8148 1.2955 1.3425 2.2588 1.5587 1.2205 1.5827 1.4850 1.5739 1.2130 1.2408 1.1642 1.0826 1.2836 1.0850 1.0658 1.0599 1.0548 1.0561 1.0764 1.0455 1.0609 1.4369 1.2184 8.8044 7.3388 1.0612 1.0356 1.0355 1.0535 1.0422 1.0581 1.0758 1.0796 1.1018 1.1026 1.1016 1.0994 1.1022 1.1022 1.1048 1.0995 1.0979 1.0445 1.0772 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0005 0.0002 0.0004 0.0024 0.0050 0.0105 0.0149 0.0072 0.0248 0.0423 0.0456 0.0737 0.0675 0.0404 0.0504 0.0390 0.1223 0.1554 0.1696 0.1757 0.1195 0.2569 0.2763 0.3983 0.1677 0.1602 0.7347 0.5664 0.2100 1.0850 1.4129 3.4137 3.3131 0.3618 1.1242 1.7704 0.5853 1.2497 1.2220 0.9901 1.0242 1.0921 1.3946 0.8565 4.9498 1.6798 1.3387 1.0670 1.5272 3.6005 0.9566 1.3208 1.3574 1.3941 1.8423 1.4386 1.6321 1.1751 1.2875 2.2394 1.5748 1.2456 1.7161 1.6150 1.7321 1.3738 1.4201 1.4025 1.3484 1.6111 1.3739 1.3599 1.3584 1.3562 1.3616 1.3979 1.3585 1.3859 1.9512 1.8097 14.5363 12.2632 5.4728 5.3890 5.4084 5.5251 5.4748 5.6298 5.7528 5.7845 5.9977 6.0589 6.1217 6.1170 6.1453 6.1589 6.1889 6.1963 6.2604 7.7956 8.1291 9.0039</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.3300 4.3768 1.4771 3.9375 3.3624 5.1962 0.5080 0.3252 1.8909 3.5502 5.5448 3.2860 1.5706 0.8359 3.3608 1.9452 10.8670 7.2594 6.8147 7.7977 1.3137 12.2906 0.1402 3.7609 314.4173 7.2927 0.7891 0.6877 127.0860 2.2348 5.8714 21.8468 28.1988 14.6796 2.9282 20.2208 1.0763 12.2863 7.9832 5.9879 37.4950 26.0084 70.4145 9.3438 178.7661 8.7362 11.6162 6.1711 17.9560 271.5949 0.0372 13.3576 2.3773 3.9183 256.8159 16.2542 1.1734 24.5563 3.2048 361.3580 9.5609 4.8297 15.5891 24.2327 66.0461 6.5105 34.4485 28.8580 7.0495 149.7350 8.8692 2.1111 11.3091 5.8973 9.1424 4.7678 12.9492 34.5090 155.0249 112.4555 154.8290 446.6678 20.5570 45.7144 84.3689 16.5119 30.7347 28.4348 8.4959 23.8959 16.0818 38.2870 71.0269 40.2800 31.3688 50.0763 12.0219 39.5285 3.7936 57.0239 28.1808 48.2595</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.70" size="3">0.000027510 -0.000006220 0.000010791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000002801 0.000003460 -0.000005794</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.179792"
                        y3="-0.382789"
                        z3="-0.350409"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.023237"
                        y3="-2.026552"
                        z3="-1.447867"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.41887"
                        y3="-1.064599"
                        z3="1.537054"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.551073"
                        y3="-2.139432"
                        z3="0.843961"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.710563"
                        y3="-2.047587"
                        z3="-0.577088"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.404713"
                        y3="1.31582"
                        z3="-0.369389"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.341189"
                        y3="2.312918"
                        z3="0.575508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.561324"
                        y3="0.286486"
                        z3="-0.994132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.449139"
                        y3="0.587126"
                        z3="0.505656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.115561"
                        y3="2.059496"
                        z3="-1.530589"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.448711"
                        y3="3.17403"
                        z3="-0.074699"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.109016"
                        y3="4.121203"
                        z3="0.951517"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.962534"
                        y3="-1.584918"
                        z3="-0.271078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.138323"
                        y3="-1.166781"
                        z3="0.31686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.345781"
                        y3="-3.367235"
                        z3="0.772545"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.413658"
                        y3="2.992051"
                        z3="1.025877"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.790807"
                        y3="1.738443"
                        z3="1.409427"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.314403"
                        y3="0.777066"
                        z3="-1.636952"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.01321"
                        y3="-0.455979"
                        z3="-1.598551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.176995"
                        y3="1.301328"
                        z3="0.933597"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.964425"
                        y3="0.034644"
                        z3="1.329313"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.389131"
                        y3="2.518636"
                        z3="-2.224394"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.759718"
                        y3="2.865731"
                        z3="-1.133123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.752524"
                        y3="1.366445"
                        z3="-2.106833"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.226291"
                        y3="2.518707"
                        z3="-0.513084"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.029123"
                        y3="3.77278"
                        z3="-0.906172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.907451"
                        y3="4.727398"
                        z3="0.485868"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.559892"
                        y3="3.548556"
                        z3="1.783861"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.366321"
                        y3="4.816247"
                        z3="1.387173"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.400585"
                        y3="-1.669924"
                        z3="1.736757"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.402322"
                        y3="-2.075999"
                        z3="-1.545731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.426422"
                        y3="-2.684501"
                        z3="-0.240294"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.892316"
                        y3="-4.17825"
                        z3="1.372558"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.378522"
                        y3="-3.685873"
                        z3="-0.281475"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.380628"
                        y3="-3.19785"
                        z3="1.123857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20N2O4/c1-4-5-10(2,6-15-8(11)13)7-16-9(14)12-3/h12H,4-7,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,16,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:8.3,9.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
