<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100095</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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="-1.0421"
                        y3="1.8875"
                        z3="-0.7059"/>
                  <atom elementType="O" id="a2" x3="3.9641" y3="0.9176" z3="1.3435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.4892"
                        y3="2.1099"
                        z3="-0.5279"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.5256"
                        y3="0.7512"
                        z3="1.2219"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.5506"
                        y3="-2.6824"
                        z3="1.1845"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.9919"
                        y3="0.9462"
                        z3="-0.5228"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.2436"
                        y3="-3.2919"
                        z3="-0.6575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5308"
                        y3="-0.9638"
                        z3="-0.8103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4649"
                        y3="-2.0451"
                        z3="-1.0270"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0821"
                        y3="0.2093"
                        z3="0.0626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9468"
                        y3="-2.6560"
                        z3="0.2790"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3406"
                        y3="2.1810"
                        z3="-0.1780"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0765"
                        y3="-3.7622"
                        z3="0.0369"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2211"
                        y3="1.1946"
                        z3="0.2397"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1713"
                        y3="2.9804"
                        z3="1.1131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0880"
                        y3="3.0036"
                        z3="-1.2253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0666"
                        y3="0.8631"
                        z3="0.0885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.2207"
                        y3="1.1559"
                        z3="0.1049"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3652"
                        y3="-2.7987"
                        z3="-0.0200"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4182"
                        y3="-1.4286"
                        z3="-0.3611"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8497"
                        y3="-0.5930"
                        z3="-1.7936"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8963"
                        y3="-2.8371"
                        z3="-1.6515"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6335"
                        y3="-1.6153"
                        z3="-1.5979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7884"
                        y3="-0.1296"
                        z3="1.0615"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7883"
                        y3="-3.0671"
                        z3="0.8487"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.4795"
                        y3="-1.8855"
                        z3="0.9004"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3838"
                        y3="-4.1922"
                        z3="0.9967"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.3623"
                        y3="-4.5644"
                        z3="-0.5659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.1267"
                        y3="1.3597"
                        z3="-1.4410"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8808"
                        y3="2.3850"
                        z3="1.9823"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.4169"
                        y3="3.7665"
                        z3="0.9923"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1164"
                        y3="3.4628"
                        z3="1.3903"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.1676"
                        y3="2.4511"
                        z3="-2.1686"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.5446"
                        y3="3.9279"
                        z3="-1.4531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0970"
                        y3="3.2679"
                        z3="-0.8928"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.9553"
                        y3="0.1792"
                        z3="-0.7606"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.7289"
                        y3="0.3293"
                        z3="0.9800"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.1384"
                        y3="1.0401"
                        z3="0.2380"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.2408"
                        y3="-3.3216"
                        z3="-1.6729"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.7143"
                        y3="1.5415"
                        z3="1.4449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.1289"
                        y3="-2.5008"
                        z3="-0.7572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/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-13453.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=000100095.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">000100095</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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="40">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 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 18 14 40 14 18 19 10 18 29 13 19 39 9 10 20 21 11 22 23 14 24 13 25 26 15 16 17 27 28 30 31 32 33 34 35 36 37 38 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4321 1.3665 1.3591 0.981 1.2243 1.2266 1.2242 1.4402 1.3814 1.016 1.4372 1.3812 1.0158 1.5337 1.5295 1.0979 1.0982 1.5321 1.097 1.0963 1.5164 1.0949 1.5262 1.0962 1.0946 1.528 1.5271 1.5281 1.0957 1.0952 1.0929 1.0962 1.0967 1.0961 1.0961 1.0948 1.0959 1.0926 1.0966 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">12 14 10 10 18 13 13 19 9 9 9 10 10 20 8 8 8 11 11 22 6 6 6 8 8 14 9 9 9 13 13 25 1 1 1 15 15 16 7 7 7 11 11 27 2 2 3 12 12 12 30 30 31 12 12 12 33 33 34 12 12 12 36 36 37 1 1 4 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">18 40 18 29 29 19 39 39 10 20 21 20 21 21 11 22 23 22 23 23 8 14 24 14 24 24 13 25 26 25 26 26 15 16 17 16 17 17 11 27 28 27 28 28 3 10 10 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 6 6 7 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">115.8506 111.8636 123.878 118.3689 117.7313 123.5934 118.1092 118.2971 114.6758 108.728 108.2608 109.1672 109.707 105.9369 113.3093 108.4294 108.9186 109.2924 110.107 106.5485 112.4897 106.4743 109.0341 110.1604 111.2194 107.2197 112.3655 109.4481 110.3414 108.9843 108.3003 107.2573 108.5563 107.5389 108.5614 110.6036 110.8856 110.5885 112.5777 108.8995 107.4049 109.483 110.4607 107.8819 122.8106 111.9036 125.2422 114.6115 110.9969 110.3785 107.1812 105.5261 107.7872 110.746 110.7393 111.8904 106.3913 108.4299 108.4485 110.7832 114.6344 110.4231 107.2119 107.7955 105.6477 124.5809 109.8341 125.5851 127.6642 121.8252 110.5105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">18 18 18 12 12 40 40 18 18 18 29 29 29 10 10 29 29 19 19 19 39 39 39 13 13 39 39 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 8 8 24 24 9 9 9 25 25 25 26 26 26 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">12 12 12 18 18 14 14 10 10 10 10 10 10 18 18 18 18 13 13 13 13 13 13 19 19 19 19 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">15 16 17 4 6 3 10 8 14 24 8 14 24 1 4 1 4 11 27 28 11 27 28 5 41 5 41 11 22 23 11 22 23 11 22 23 6 14 24 6 14 24 6 14 24 13 25 26 13 25 26 13 25 26 2 3 2 3 2 3 7 27 28 7 27 28 7 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">59.9963 179.6917 -60.6281 0.001 -179.995 0.8336 178.5456 123.1991 -116.0425 -0.6644 -58.5408 62.2177 177.5957 179.9983 0.0023 1.7279 -178.2682 -90.0004 31.6106 148.1907 89.7894 -148.5996 -32.0195 0.0022 -179.9537 -179.7872 0.2569 -57.77 -179.2885 65.1437 64.7287 -56.7898 -172.3576 179.3847 57.8662 -57.7016 -62.8997 178.4829 59.7424 174.8394 56.2219 -62.5186 59.1633 -59.4542 -178.1947 -178.0138 -56.7926 61.0111 -56.9807 64.2406 -177.9558 59.7314 -179.0474 -61.2437 146.558 -35.7967 -91.1996 86.4458 29.9614 -152.3933 -61.0117 177.7094 59.0479 177.5018 56.2229 -62.4387 61.1286 -60.1503 -178.8118 -77.1266 44.463 163.9104 165.1112 -73.2992 46.1483 42.0485 163.6381 -76.9144 58.8358 -58.9455 179.9356 177.2195 59.4382 -61.6807 -59.5456 -177.3269 61.5542 -45.7438 75.7381 -165.0934 -164.9158 -43.434 75.7345 72.0128 -166.5054 -47.3369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 63300 LenC2= 11267 LenP2D= 35467.</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= 234 RedAO= T EigKep= 1.89D-03 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 32 out of a maximum of 217</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="117">0.00129 0.00299 0.00361 0.00368 0.00390 0.00408 0.00467 0.00616 0.00726 0.01078 0.01605 0.01682 0.01791 0.01991 0.02219 0.02909 0.03046 0.03600 0.03634 0.03907 0.04084 0.04393 0.04703 0.04810 0.04907 0.04970 0.05362 0.05479 0.05534 0.05600 0.05646 0.05716 0.05752 0.05792 0.06653 0.07000 0.07139 0.07752 0.08095 0.08212 0.08426 0.08480 0.08822 0.09576 0.12220 0.12334 0.12617 0.14426 0.15363 0.15517 0.15841 0.15936 0.15982 0.16003 0.16005 0.16006 0.16015 0.16063 0.16091 0.16180 0.16681 0.16857 0.17851 0.18420 0.18790 0.21531 0.21874 0.22238 0.23041 0.23284 0.24518 0.25125 0.25222 0.25528 0.26936 0.27601 0.29020 0.29258 0.29754 0.30068 0.30187 0.30770 0.31029 0.31801 0.33485 0.33888 0.33922 0.33982 0.34018 0.34072 0.34103 0.34113 0.34118 0.34125 0.34162 0.34192 0.34240 0.34278 0.34322 0.34388 0.34657 0.34753 0.35407 0.39903 0.40416 0.42761 0.45051 0.45623 0.49120 0.49901 0.51076 0.52548 0.54840 0.86185 0.88093 0.93213 1.01689</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.76550891D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00269573 0.00000507 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000290 0.00000210 0.00000210</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">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 R36 R37 R38 R39 R40 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.89002 2.62492 2.63141 1.88151 2.36483 2.39731 2.39594 2.77082 2.60155 1.93555 2.78854 2.59226 1.95103 2.92149 2.95981 2.09181 2.09263 2.92616 2.09343 2.08964 2.88579 2.08796 2.91420 2.09237 2.09437 2.91231 2.90659 2.91189 2.09449 2.09193 2.08105 2.08703 2.08857 2.08525 2.08506 2.08707 2.08672 2.08092 2.08837 2.11004 2.11568 1.91730 2.14221 2.05554 2.06745 2.12299 2.06949 2.09069 1.97428 1.91827 1.92189 1.88455 1.88504 1.87680 1.98101 1.89435 1.91142 1.89994 1.92052 1.85191 1.98393 1.87659 1.89304 1.91099 1.89794 1.89983 1.98027 1.90939 1.92628 1.89694 1.88961 1.85706 1.90736 1.77264 1.90867 1.94818 1.97063 1.94560 1.92881 1.91384 1.89833 1.92370 1.94232 1.85524 2.14639 1.94365 2.19264 1.94021 1.92828 1.90758 1.90295 1.89714 1.88663 1.93192 1.93051 1.91573 1.89348 1.89556 1.89584 1.93051 1.94448 1.90786 1.90179 1.88618 1.89169 2.20475 1.90749 2.17095 2.18191 2.13893 1.96234 1.07658 3.13675 -1.08865 -0.01535 3.12611 -0.00425 3.10508 1.71972 -2.44531 -0.39355 -1.62792 0.49023 2.54200 3.03440 -0.10733 0.10019 -3.04154 2.93009 -1.22902 0.79301 -0.20502 1.91906 -2.34210 -0.00280 3.13912 3.13224 -0.00903 -1.26048 2.90786 0.89334 0.84726 -1.26757 3.00109 2.91174 0.79690 -1.21762 -1.17155 3.01280 0.93898 2.98487 0.88603 -1.18780 0.96016 -1.13867 3.07069 2.91052 -1.25135 0.78630 -1.26096 0.86036 2.89800 0.76168 2.88300 -1.36254 2.90054 -0.27435 -1.21946 1.88883 0.85320 -2.32170 -1.18357 2.98137 0.92755 2.97135 0.85311 -1.20071 0.96100 -1.15725 3.07212 -1.14883 0.96635 3.04019 -3.09557 -0.98039 1.09345 0.97952 3.09470 -1.11464 1.05975 -1.03949 -3.13119 3.09029 0.99105 -1.10065 -0.97121 -3.07045 1.12103 -0.92484 1.19329 -2.99965 -3.05245 -0.93433 1.15592 1.02127 3.13939 -1.05354</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">0.00005 -0.00001 0.00000 -0.00002 -0.00015 -0.00006 -0.00006 -0.00016 -0.00004 -0.00001 -0.00010 0.00009 0.00009 0.00001 -0.00006 0.00000 -0.00002 -0.00004 -0.00002 0.00004 -0.00001 -0.00003 -0.00005 0.00002 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00004 0.00000 -0.00014 0.00008 0.00006 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00017 -0.00003 -0.00005 -0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00004 0.00002 -0.00005 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00004 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="207">0.00009 -0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00011 -0.00002 0.00000 -0.00006 -0.00005 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00009 0.00001 -0.00005 0.00005 0.00000 -0.00011 0.00004 -0.00002 -0.00009 0.00002 0.00003 -0.00006 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00004 -0.00008 0.00003 0.00007 -0.00014 0.00007 0.00002 0.00001 -0.00006 0.00004 0.00010 -0.00002 -0.00007 -0.00009 -0.00006 0.00014 0.00010 0.00002 -0.00011 -0.00015 0.00012 0.00001 -0.00001 0.00009 -0.00007 0.00036 -0.00013 -0.00003 -0.00034 0.00018 -0.00007 -0.00010 0.00002 0.00001 0.00002 0.00003 0.00001 0.00031 -0.00025 0.00035 0.00016 -0.00042 -0.00016 0.00003 -0.00002 -0.00001 0.00009 0.00002 -0.00011 0.00003 -0.00004 0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00005 0.00006 0.00007 -0.00001 -0.00002 0.00002 0.00008 -0.00010 -0.00001 -0.00001 0.00001 0.00070 0.00069 0.00072 0.00019 -0.00005 0.00002 0.00002 0.00034 0.00032 0.00031 0.00047 0.00045 0.00044 0.00084 0.00060 0.00071 0.00047 0.00092 0.00116 0.00101 0.00177 0.00200 0.00186 0.00023 -0.00021 -0.00061 -0.00105 -0.00044 -0.00047 -0.00038 -0.00036 -0.00039 -0.00030 -0.00046 -0.00048 -0.00039 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00006 0.00001 0.00005 -0.00100 -0.00128 -0.00146 -0.00106 -0.00135 -0.00153 -0.00112 -0.00141 -0.00159 0.00002 0.00002 -0.00009 -0.00008 -0.00002 -0.00002 -0.00027 -0.00027 0.00009 -0.00010 -0.00010 0.00026 0.00007 0.00007 0.00043 0.00019 0.00030 0.00026 0.00021 0.00032 0.00028 0.00015 0.00026 0.00022 0.00008 0.00008 0.00010 -0.00001 -0.00002 0.00000 0.00006 0.00005 0.00007 -0.00024 -0.00022 -0.00023 -0.00014 -0.00012 -0.00013 -0.00020 -0.00018 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="207">-0.00003 0.00008 0.00002 -0.00004 -0.00014 -0.00011 -0.00009 -0.00034 -0.00003 -0.00003 -0.00026 0.00025 0.00021 0.00002 -0.00018 -0.00002 -0.00005 -0.00017 -0.00007 0.00017 -0.00001 -0.00006 -0.00010 0.00003 -0.00003 -0.00003 -0.00002 -0.00004 0.00005 -0.00008 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00007 -0.00009 -0.00004 -0.00012 0.00010 -0.00004 -0.00031 0.00032 0.00000 -0.00003 -0.00006 0.00010 0.00011 0.00012 -0.00034 0.00017 -0.00009 0.00003 0.00018 -0.00019 0.00005 0.00018 -0.00012 -0.00011 0.00005 0.00024 -0.00039 0.00017 -0.00005 -0.00003 -0.00020 0.00040 -0.00029 0.00000 0.00028 -0.00020 0.00007 0.00001 -0.00007 0.00000 0.00002 -0.00003 0.00065 0.00025 -0.00050 -0.00022 -0.00026 0.00006 -0.00001 -0.00007 0.00005 0.00007 0.00005 0.00013 0.00000 -0.00024 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00012 0.00007 -0.00017 0.00002 0.00002 0.00019 0.00014 -0.00015 0.00002 0.00017 -0.00033 0.00016 -0.00124 -0.00120 -0.00127 0.00125 0.00136 0.00047 -0.00033 0.00052 0.00094 0.00083 0.00062 0.00104 0.00093 0.00028 0.00038 0.00014 0.00024 0.00076 0.00107 0.00100 -0.00080 -0.00049 -0.00057 -0.00035 -0.00070 0.00123 0.00089 -0.00171 -0.00192 -0.00171 -0.00133 -0.00154 -0.00133 -0.00143 -0.00164 -0.00143 0.00089 0.00043 0.00039 0.00055 0.00009 0.00005 0.00048 0.00001 -0.00003 -0.00109 -0.00093 -0.00110 -0.00109 -0.00092 -0.00109 -0.00118 -0.00102 -0.00119 -0.00004 -0.00087 0.00028 -0.00055 0.00030 -0.00052 0.00118 0.00059 0.00081 0.00079 0.00020 0.00043 0.00088 0.00028 0.00051 0.00018 0.00025 0.00035 0.00012 0.00020 0.00030 0.00015 0.00023 0.00033 0.00098 0.00098 0.00100 0.00107 0.00107 0.00108 0.00107 0.00107 0.00109 0.00063 0.00061 0.00078 0.00057 0.00056 0.00072 0.00058 0.00057 0.00074</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">0.00005 0.00001 0.00002 -0.00004 -0.00017 -0.00013 -0.00008 -0.00045 -0.00005 -0.00003 -0.00033 0.00020 0.00022 0.00000 -0.00022 -0.00001 -0.00004 -0.00008 -0.00006 0.00012 0.00004 -0.00006 -0.00021 0.00007 -0.00005 -0.00013 0.00000 -0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00004 -0.00010 -0.00006 -0.00015 0.00014 0.00000 -0.00039 0.00036 0.00007 -0.00016 0.00003 0.00013 0.00011 0.00006 -0.00030 0.00027 -0.00010 -0.00004 0.00009 -0.00024 0.00018 0.00028 -0.00010 -0.00022 -0.00010 0.00036 -0.00038 0.00016 0.00004 -0.00010 0.00016 0.00028 -0.00032 -0.00034 0.00046 -0.00027 -0.00003 0.00003 -0.00006 0.00001 0.00006 -0.00002 0.00096 0.00000 -0.00016 -0.00006 -0.00067 -0.00011 0.00002 -0.00009 0.00004 0.00016 0.00007 0.00001 0.00003 -0.00028 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00017 0.00003 -0.00011 0.00009 0.00000 0.00017 0.00016 -0.00007 -0.00008 0.00016 -0.00033 0.00017 -0.00054 -0.00051 -0.00055 0.00145 0.00131 0.00049 -0.00031 0.00086 0.00126 0.00114 0.00109 0.00149 0.00137 0.00111 0.00098 0.00085 0.00071 0.00169 0.00223 0.00202 0.00096 0.00150 0.00129 -0.00012 -0.00091 0.00062 -0.00017 -0.00215 -0.00239 -0.00209 -0.00169 -0.00193 -0.00163 -0.00189 -0.00212 -0.00182 0.00091 0.00040 0.00039 0.00057 0.00006 0.00006 0.00053 0.00002 0.00002 -0.00209 -0.00221 -0.00256 -0.00215 -0.00227 -0.00262 -0.00231 -0.00243 -0.00278 -0.00002 -0.00084 0.00019 -0.00063 0.00028 -0.00054 0.00091 0.00032 0.00091 0.00069 0.00010 0.00069 0.00094 0.00035 0.00094 0.00037 0.00055 0.00061 0.00033 0.00052 0.00058 0.00031 0.00049 0.00055 0.00106 0.00106 0.00109 0.00106 0.00105 0.00109 0.00113 0.00112 0.00116 0.00039 0.00040 0.00055 0.00043 0.00044 0.00059 0.00038 0.00039 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.89007 2.62493 2.63143 1.88147 2.36466 2.39718 2.39586 2.77037 2.60150 1.93551 2.78822 2.59246 1.95125 2.92149 2.95959 2.09180 2.09259 2.92608 2.09337 2.08976 2.88583 2.08790 2.91399 2.09245 2.09432 2.91218 2.90659 2.91188 2.09448 2.09198 2.08104 2.08700 2.08858 2.08520 2.08504 2.08705 2.08668 2.08082 2.08831 2.10989 2.11582 1.91730 2.14182 2.05589 2.06752 2.12284 2.06952 2.09082 1.97439 1.91833 1.92160 1.88482 1.88493 1.87676 1.98110 1.89411 1.91161 1.90022 1.92042 1.85169 1.98383 1.87695 1.89266 1.91115 1.89799 1.89973 1.98043 1.90967 1.92596 1.89660 1.89007 1.85679 1.90733 1.77267 1.90861 1.94819 1.97068 1.94558 1.92976 1.91384 1.89818 1.92364 1.94165 1.85513 2.14642 1.94356 2.19268 1.94037 1.92835 1.90760 1.90297 1.89686 1.88664 1.93196 1.93051 1.91575 1.89346 1.89555 1.89581 1.93034 1.94450 1.90775 1.90188 1.88619 1.89186 2.20490 1.90741 2.17087 2.18208 2.13859 1.96251 1.07604 3.13623 -1.08920 -0.01390 3.12741 -0.00376 3.10477 1.72059 -2.44405 -0.39241 -1.62682 0.49172 2.54337 3.03551 -0.10635 0.10104 -3.04083 2.93178 -1.22679 0.79502 -0.20406 1.92056 -2.34081 -0.00291 3.13821 3.13285 -0.00920 -1.26264 2.90547 0.89125 0.84557 -1.26950 2.99947 2.90985 0.79478 -1.21944 -1.17064 3.01320 0.93937 2.98543 0.88609 -1.18774 0.96070 -1.13865 3.07071 2.90843 -1.25356 0.78374 -1.26311 0.85809 2.89538 0.75937 2.88057 -1.36532 2.90053 -0.27520 -1.21926 1.88820 0.85348 -2.32224 -1.18266 2.98169 0.92846 2.97205 0.85321 -1.20002 0.96194 -1.15689 3.07306 -1.14846 0.96690 3.04080 -3.09524 -0.97987 1.09403 0.97983 3.09520 -1.11409 1.06082 -1.03843 -3.13010 3.09135 0.99210 -1.09957 -0.97008 -3.06932 1.12219 -0.92445 1.19368 -2.99910 -3.05202 -0.93389 1.15651 1.02165 3.13978 -1.05300</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">0.000165 0.000034 0.009358 0.002695</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.220126e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 18 14 40 14 18 19 10 18 29 13 19 39 9 10 20 21 11 22 23 14 24 13 25 26 15 16 17 27 28 30 31 32 33 34 35 36 37 38 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5293 1.389 1.3925 0.9957 1.2514 1.2686 1.2679 1.4663 1.3767 1.0242 1.4756 1.3718 1.0324 1.546 1.5663 1.1069 1.1074 1.5485 1.1078 1.1058 1.5271 1.1049 1.5421 1.1072 1.1083 1.5411 1.5381 1.5409 1.1084 1.107 1.1012 1.1044 1.1052 1.1035 1.1034 1.1044 1.1042 1.1012 1.1051 1.1166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">12 14 10 10 18 13 13 19 9 9 9 10 10 20 8 8 8 11 11 22 6 6 6 8 8 14 9 9 9 13 13 25 1 1 1 15 15 16 7 7 7 11 11 27 2 2 3 12 12 12 30 30 31 12 12 12 33 33 34 12 12 12 36 36 37 1 1 4 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">18 40 18 29 29 19 39 39 10 20 21 20 21 21 11 22 23 22 23 23 8 14 24 14 24 24 13 25 26 25 26 26 15 16 17 16 17 17 11 27 28 27 28 28 3 10 10 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 6 6 7 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">121.2198 109.8531 122.7394 117.7735 118.456 121.6386 118.5729 119.7875 113.1176 109.9087 110.1164 107.9769 108.0047 107.5329 113.5036 108.5383 109.5166 108.8584 110.0377 106.1066 113.6707 107.5205 108.463 109.4915 108.744 108.8524 113.4612 109.4002 110.368 108.6866 108.2666 106.4017 109.2837 101.5647 109.359 111.6223 112.9086 111.4746 110.5125 109.6549 108.7664 110.22 111.287 106.2975 122.9793 111.3631 125.6289 111.1659 110.4824 109.2964 109.0307 108.6982 108.0961 110.6909 110.6101 109.7635 108.4881 108.6074 108.6236 110.6102 111.4103 109.3124 108.9646 108.0703 108.3861 126.3228 109.2909 124.3863 125.0144 122.5516 112.434</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">18 18 18 12 12 40 40 18 18 18 29 29 29 10 10 29 29 19 19 19 39 39 39 13 13 39 39 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 8 8 24 24 9 9 9 25 25 25 26 26 26 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">12 12 12 18 18 14 14 10 10 10 10 10 10 18 18 18 18 13 13 13 13 13 13 19 19 19 19 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">15 16 17 4 6 3 10 8 14 24 8 14 24 1 4 1 4 11 27 28 11 27 28 5 41 5 41 11 22 23 11 22 23 11 22 23 6 14 24 6 14 24 6 14 24 13 25 26 13 25 26 13 25 26 2 3 2 3 2 3 7 27 28 7 27 28 7 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">61.6834 179.7225 -62.3753 -0.8794 179.1127 -0.2433 177.9078 98.5328 -140.1062 -22.5486 -93.2727 28.0882 145.6458 173.8582 -6.1495 5.7402 -174.2675 167.8817 -70.4176 45.436 -11.7469 109.9538 -134.1926 -0.1603 179.8583 179.4639 -0.5175 -72.2203 166.6083 51.1849 48.5447 -72.6266 171.9499 166.8304 45.6591 -69.7644 -67.1246 172.6209 53.7994 171.0202 50.7657 -68.0557 55.0133 -65.2412 175.9373 166.7606 -71.6969 45.0517 -72.2477 49.2947 166.0433 43.6411 165.1835 -78.0679 166.189 -15.7193 -69.8697 108.2221 48.8847 -133.0236 -67.8133 170.8201 53.1448 170.246 48.8794 -68.7958 55.0613 -66.3053 176.0194 -65.8231 55.3678 174.19 -177.363 -56.1721 62.6501 56.1226 177.3135 -63.8643 60.7195 -59.5581 -179.4039 177.0606 56.7829 -63.0628 -55.6461 -175.9237 64.2305 -52.9892 68.3702 -171.8672 -174.8925 -53.5331 66.2296 58.5144 179.8739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.0421"
                                 y3="1.8875"
                                 z3="-0.7059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.9641" y3="0.9176" z3="1.3435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.4892"
                                 y3="2.1099"
                                 z3="-0.5279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.5256"
                                 y3="0.7512"
                                 z3="1.2219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.5506"
                                 y3="-2.6824"
                                 z3="1.1845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.9919"
                                 y3="0.9462"
                                 z3="-0.5228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.2436"
                                 y3="-3.2919"
                                 z3="-0.6575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5308"
                                 y3="-0.9638"
                                 z3="-0.8103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4649"
                                 y3="-2.0451"
                                 z3="-1.0270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0821"
                                 y3="0.2093"
                                 z3="0.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9468"
                                 y3="-2.6560"
                                 z3="0.2790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3406"
                                 y3="2.1810"
                                 z3="-0.1780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0765"
                                 y3="-3.7622"
                                 z3="0.0369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2211"
                                 y3="1.1946"
                                 z3="0.2397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1713"
                                 y3="2.9804"
                                 z3="1.1131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0880"
                                 y3="3.0036"
                                 z3="-1.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.0666"
                                 y3="0.8631"
                                 z3="0.0885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.2207"
                                 y3="1.1559"
                                 z3="0.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3652"
                                 y3="-2.7987"
                                 z3="-0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.4182"
                                 y3="-1.4286"
                                 z3="-0.3611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.8497"
                                 y3="-0.5930"
                                 z3="-1.7936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.8963"
                                 y3="-2.8371"
                                 z3="-1.6515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6335"
                                 y3="-1.6153"
                                 z3="-1.5979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7884"
                                 y3="-0.1296"
                                 z3="1.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7883"
                                 y3="-3.0671"
                                 z3="0.8487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.4795"
                                 y3="-1.8855"
                                 z3="0.9004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3838"
                                 y3="-4.1922"
                                 z3="0.9967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.3623"
                                 y3="-4.5644"
                                 z3="-0.5659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.1267"
                                 y3="1.3597"
                                 z3="-1.4410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8808"
                                 y3="2.3850"
                                 z3="1.9823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.4169"
                                 y3="3.7665"
                                 z3="0.9923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.1164"
                                 y3="3.4628"
                                 z3="1.3903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.1676"
                                 y3="2.4511"
                                 z3="-2.1686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.5446"
                                 y3="3.9279"
                                 z3="-1.4531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.0970"
                                 y3="3.2679"
                                 z3="-0.8928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.9553"
                                 y3="0.1792"
                                 z3="-0.7606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.7289"
                                 y3="0.3293"
                                 z3="0.9800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.1384"
                                 y3="1.0401"
                                 z3="0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.2408"
                                 y3="-3.3216"
                                 z3="-1.6729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.7143"
                                 y3="1.5415"
                                 z3="1.4449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.1289"
                                 y3="-2.5008"
                                 z3="-0.7572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.495706 0.000000 4.540245 2.269195 0.000000 2.296598 4.494428 4.585465 0.000000 5.170413 7.444904 7.897951 3.986431 0.000000 2.248717 3.509682 2.755128 2.320519 5.350787 0.000000 5.183544 6.988850 7.183010 4.516008 2.339381 4.793443 0.000000 4.572354 3.198886 3.232014 4.051252 5.723062 2.469609 4.437284 0.000000 4.674772 4.543442 4.648754 4.103527 4.628296 3.070150 3.004499 1.533725 0.000000 3.628715 2.384181 2.437396 2.904777 5.575168 1.440226 4.882338 1.529526 2.578853 0.000000 5.056594 4.796653 5.461565 3.829626 3.612815 3.690632 2.465614 2.561088 1.532078 3.089608 0.000000 1.432104 6.607600 5.840724 2.701532 5.055014 3.570599 5.602318 5.832676 5.750005 4.848274 5.866210 0.000000 5.779554 6.319350 6.893096 4.687931 2.933279 4.860429 1.437183 3.917500 2.540911 4.520291 1.526248 6.363486 0.000000 4.421441 1.359100 1.224280 3.898600 7.016858 2.369059 6.392746 2.497540 3.896720 1.516411 4.472260 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3380801 0.3055029 0.1824528</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3172 1.2981 -5.6153 -10.3743 13.2563 14.2210</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.1395 -27.6776 -11.3491 9.1915 32.4495 12.1582 18.5503 -0.8533 -12.4873 -2.9865</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3399.3009 -3422.9631 -596.5126 82.9590 207.9760 -9.9194 80.0738 7.3070 13.1844 -1231.4775 -727.1137 -667.9426 151.1183 97.0226 38.4990</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.973601"
                                 y3="2.039586"
                                 z3="-0.661401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.410184"
                                 y3="0.578297"
                                 z3="0.851038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.568813"
                                 y3="2.303988"
                                 z3="-0.459007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.608075"
                                 y3="0.162539"
                                 z3="0.741969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.858383"
                                 y3="-4.31777"
                                 z3="0.21342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.088786"
                                 y3="1.133422"
                                 z3="-0.544639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.240404"
                                 y3="-2.666551"
                                 z3="0.588584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.504167"
                                 y3="-0.940663"
                                 z3="-0.92145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.365602"
                                 y3="-1.986233"
                                 z3="-0.944498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.179538"
                                 y3="0.302357"
                                 z3="-0.025512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.228153"
                                 y3="-2.778817"
                                 z3="0.378617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.465317"
                                 y3="2.172551"
                                 z3="-0.35163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.085941"
                                 y3="-3.579326"
                                 z3="0.481107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.418862"
                                 y3="1.187586"
                                 z3="0.08615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.650046"
                                 y3="2.447401"
                                 z3="1.153497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.849119"
                                 y3="3.395162"
                                 z3="-1.20232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.200259"
                                 y3="0.903334"
                                 z3="-0.824224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.204649"
                                 y3="1.037797"
                                 z3="-0.082969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.528675"
                                 y3="-3.115928"
                                 z3="0.446615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.433808"
                                 y3="-1.404077"
                                 z3="-0.538918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.709646"
                                 y3="-0.578662"
                                 z3="-1.947609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.558514"
                                 y3="-2.698879"
                                 z3="-1.77041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.409757"
                                 y3="-1.486244"
                                 z3="-1.187701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.900725"
                                 y3="-0.050512"
                                 z3="0.983724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.079331"
                                 y3="-3.480037"
                                 z3="0.477412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.28555"
                                 y3="-2.092643"
                                 z3="1.247052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.057931"
                                 y3="-4.250399"
                                 z3="1.36277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.228873"
                                 y3="-4.231914"
                                 z3="-0.401592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.336769"
                                 y3="1.928782"
                                 z3="-1.140447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.329137"
                                 y3="1.584382"
                                 z3="1.757615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.069434"
                                 y3="3.3361"
                                 z3="1.458172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.717264"
                                 y3="2.647229"
                                 z3="1.359987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.661689"
                                 y3="3.200128"
                                 z3="-2.272118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.261763"
                                 y3="4.278786"
                                 z3="-0.89961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.921692"
                                 y3="3.621705"
                                 z3="-1.068043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.969299"
                                 y3="0.691983"
                                 z3="-1.883159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.923035"
                                 y3="0.028284"
                                 z3="-0.215932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.290883"
                                 y3="1.058118"
                                 z3="-0.735532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.063352"
                                 y3="-1.665653"
                                 z3="0.769674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.218698"
                                 y3="1.158585"
                                 z3="0.880989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.280182"
                                 y3="-2.297795"
                                 z3="0.559131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.779963 0.000000 4.554601 2.324248 0.000000 2.371995 5.036633 4.845053 0.000000 6.688325 8.786928 9.252496 5.041470 0.000000 2.255705 3.645238 2.743737 2.340365 6.772761 0.000000 4.876615 6.521279 6.995161 2.902950 2.342034 4.598817 0.000000 4.587415 3.013611 3.446024 3.697305 6.438146 2.539117 4.390981 0.000000 4.664679 4.366949 4.847250 3.369984 4.961742 3.157334 3.099103 1.545988 0.000000 3.655763 2.412523 2.474779 2.894712 6.839832 1.466254 4.570288 1.566265 2.597050 0.000000 5.398738 4.649593 5.658198 3.486450 4.369833 4.022119 2.480013 2.587895 1.548455 3.249936 0.000000 1.529332 7.159649 6.036517 2.947110 6.526718 3.707923 5.079501 5.891738 5.685325 5.017834 6.220212 0.000000 5.802192 6.134967 6.989594 3.787114 2.881560 4.964084 1.475634 3.954538 2.584042 4.522888 1.542129 6.280046 0.000000 4.536349 1.392482 1.251413 4.206785 8.350385 2.414556 6.067584 2.526136 3.918065 1.527096 4.540605 5.982088 5.929847 0.000000 2.504124 7.309711 6.426114 3.091859 6.833351 4.311505 5.334672 6.507710 6.339095 5.414439 6.553947 1.541127 6.583934 6.289515 0.000000 2.376499 8.052856 6.552330 4.387754 7.841793 4.588585 6.522244 6.894631 6.840304 6.019777 7.565813 1.538101 7.688469 6.769131 2.547107 0.000000 2.505112 7.799423 6.922106 3.117877 5.334184 4.304302 4.310585 5.995854 5.404735 5.471867 5.883528 1.540908 5.612229 6.687477 2.568707 2.544692 0.000000 1.389047 4.730771 3.997957 1.268602 5.984334 1.376684 3.904609 3.457606 3.514638 2.495701 4.102747 2.543711 4.652967 3.630547 3.081525 3.715284 3.088887 0.000000 5.497751 7.871380 8.208227 3.811073 1.267877 5.667943 1.371763 5.650918 4.286816 5.837365 3.772535 5.348758 2.486539 7.350058 5.609370 6.724281 4.268550 4.789048 0.000000 5.594557 2.610574 3.711382 4.520152 6.974760 3.455150 4.971253 1.106940 2.186522 2.179150 2.756210 6.901234 4.261548 2.666017 7.396717 7.933976 7.029680 4.405566 6.281155 0.000000 4.698496 3.473156 3.356155 4.334799 7.046554 2.743491 5.137553 1.107370 2.189508 2.179832 3.528007 6.074255 4.766336 2.785461 6.892040 6.873617 6.195587 3.818762 6.293650 1.786094 0.000000 5.485850 5.073845 5.548852 4.381081 5.105425 4.050887 3.660579 2.169405 1.107795 3.526721 2.175740 6.475723 2.923824 4.691729 7.262603 7.542366 6.042941 4.463065 4.668430 2.590331 2.419055 0.000000 3.823891 4.941882 4.987633 2.734610 4.545483 2.781592 2.696543 2.180620 1.105792 2.771624 2.189491 4.727774 2.722431 4.222176 5.506102 5.869294 4.344470 2.822891 3.736474 3.093955 2.586630 1.769089 0.000000 3.916209 2.590443 3.226090 2.529409 6.438320 2.096864 4.106883 2.187739 2.784136 1.104903 2.874397 5.078140 4.080686 2.154824 5.194025 6.261986 5.495319 2.599009 5.413394 2.549691 3.086424 3.836172 2.999900 0.000000 6.409643 4.694949 6.045691 4.534368 5.015227 4.828019 3.419760 2.930140 2.182357 3.816998 1.107236 7.300198 2.167550 4.871768 7.613055 8.624353 6.984430 5.093271 4.622471 2.679019 3.833536 2.436013 3.087926 3.471296 0.000000 5.081463 4.129660 5.239684 2.987770 4.815783 3.695452 2.672713 2.741257 2.195592 2.855636 1.108291 5.900565 2.162842 4.081496 6.009132 7.294581 5.778283 3.713395 4.029407 2.877295 3.811306 3.089840 2.657584 2.148972 1.774062 0.000000 6.670804 6.598654 7.709224 4.490220 3.027883 5.825693 2.122777 4.768267 3.532192 5.259390 2.188178 7.070288 1.108356 6.579478 7.184941 8.533758 6.420136 5.484224 2.868962 4.889806 5.665664 3.851873 3.790012 4.649630 2.438279 2.544453 0.000000 6.320904 6.799122 7.559347 4.556615 2.701839 5.526619 2.110451 4.309535 2.807166 5.147960 2.200714 6.783904 1.107004 6.550941 7.272800 8.104267 5.947985 5.279390 2.693319 4.629336 4.936731 2.723712 2.926520 4.892690 2.581815 3.096447 1.772721 0.000000 2.362112 3.903294 2.363717 3.231953 7.645369 1.024247 5.545130 3.105558 3.920022 2.144435 4.947812 3.890696 5.915472 2.527652 4.628805 4.435737 4.662206 2.070769 6.550536 3.983386 2.970451 4.675604 3.538925 2.957660 5.694224 4.677033 6.811283 6.399322 0.000000 2.810041 6.874049 6.341692 2.452597 6.123728 4.145593 4.541191 6.075696 5.805326 5.015106 5.795987 2.193947 5.772806 5.999228 1.101246 3.508635 2.808660 2.863557 4.883795 6.885964 6.617915 6.775480 5.060156 4.600382 6.835339 5.181424 6.273672 6.550007 4.685750 0.000000 2.715583 7.068207 6.044060 3.566512 7.794458 4.340207 6.121708 6.698592 6.774919 5.427585 7.030771 2.187682 7.260305 6.051443 1.104411 2.773015 3.522278 3.336875 6.546970 7.532817 7.054383 7.746401 6.033410 5.239886 8.039519 6.385276 7.849218 8.007573 4.509500 1.796004 0.000000 3.461637 8.402079 7.517544 4.027740 7.110802 5.386774 5.913219 7.535525 7.253630 6.495407 7.406904 2.173090 7.261469 7.394425 1.105226 2.806866 2.842400 4.124422 5.954911 8.435447 7.915286 8.137204 6.372489 6.243491 8.480734 6.892553 7.808201 7.911678 5.684329 1.792944 1.788722 0.000000 2.605937 8.163302 6.550542 4.746472 7.920567 4.617524 6.679940 6.756961 6.699253 6.073039 7.609537 2.186950 7.757302 6.825310 3.507360 1.103465 2.767981 3.937651 6.877627 7.833121 6.575394 7.270496 5.707173 6.479413 8.640705 7.481890 8.689207 8.040691 4.345650 4.354306 3.779460 3.822581 0.000000 2.594248 7.827724 6.171675 4.730005 8.688818 4.609284 7.176043 7.068041 7.239492 6.025047 7.976411 2.185850 8.269855 6.541921 2.778485 1.103364 3.504302 3.924618 7.520994 8.053853 7.029083 8.002538 6.360470 6.294129 8.996700 7.601755 9.095176 8.764284 4.304643 3.784864 2.546523 3.144239 1.790872 0.000000 3.370416 9.075537 7.629873 5.120745 8.112216 5.618754 7.033910 7.882154 7.708419 7.023529 8.341488 2.175850 8.304680 7.819260 2.816259 1.104429 2.823022 4.632857 7.044884 8.924228 7.898821 8.394984 6.698277 7.182998 9.425256 8.070242 9.099864 8.704045 5.524730 3.830308 3.145503 2.624257 1.793078 1.793179 0.000000 2.700285 7.870549 6.882854 3.570293 5.431903 4.295877 4.514238 5.792172 5.181245 5.487549 5.897516 2.188987 5.669885 6.703164 3.522030 2.790190 1.104245 3.317162 4.485775 6.870243 5.819718 5.657893 4.079995 5.699777 6.961804 5.971274 6.590847 5.826640 4.541313 3.802818 4.354952 3.860109 2.556698 3.785912 3.186650 0.000000 2.836207 7.430817 6.883458 2.508912 4.367689 4.174217 3.277290 5.557979 4.793902 5.113475 5.046352 2.196771 4.642178 6.454060 2.793204 3.509172 1.101174 2.902829 3.237368 6.524219 5.924035 5.471572 3.787563 4.971322 6.149203 4.934657 5.385931 5.044032 4.755266 2.582450 3.804328 3.158037 3.789036 4.355624 3.825714 1.795072 0.000000 3.460222 8.857539 7.962630 4.067941 5.643823 5.383581 4.993182 7.085365 6.427096 6.552988 6.813455 2.173023 6.377118 7.754488 2.861972 2.785381 1.105117 4.138062 4.682468 8.109989 7.290788 7.028616 5.364164 6.520806 7.914904 6.704815 7.106413 6.678015 5.708982 3.215771 3.864760 2.691749 3.098963 3.810111 2.611292 1.788208 1.789288 0.000000 3.973013 5.916210 6.222915 1.884233 3.250427 3.767485 1.032443 4.014064 2.990147 3.875787 2.577413 4.237292 2.168121 5.357091 4.425170 5.717480 3.702240 2.961928 2.086823 4.690980 4.775008 3.793912 2.456330 3.382344 3.640585 2.434656 2.836114 2.941754 4.725370 3.625048 5.148181 5.098301 5.956762 6.289599 6.285179 4.028475 2.701715 4.483473 0.000000 6.442025 0.995653 2.414468 5.912928 9.781377 4.369121 7.512467 3.876119 5.297983 3.285021 5.628495 7.848029 7.123686 1.967745 7.978247 8.627406 8.593704 5.509673 8.859002 3.430627 4.161049 5.941960 5.865194 3.532904 5.615631 5.116066 7.571792 7.770361 4.443960 7.610492 7.628341 9.071765 8.729862 8.298402 9.665010 8.654567 8.292685 9.646520 6.888604 0.000000 5.061906 8.215768 8.313949 3.636871 2.092302 5.663871 2.073051 6.123122 4.892983 6.075454 4.537516 4.634381 3.442613 7.566292 4.823612 5.974804 3.488164 4.582289 1.116585 6.861640 6.716934 5.385221 4.162413 5.663246 5.488966 4.621821 3.852454 3.738220 6.486044 4.172788 5.832235 5.028487 6.214955 6.812967 6.172497 3.873010 2.477685 3.736285 2.314793 9.180474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3267132 0.2799119 0.1635926</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= 225 225 225 225 226 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 63300 LenC2= 11139 LenP2D= 35024.</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= 234 RedAO= T EigKep= 2.22D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41.</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">-954.365497278992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.179943920800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.185553358192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.716759493421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536815572621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.628865726745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087893766676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.872920285502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244054558757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.932637057704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059716772202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.934542590731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001905533028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935212897486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000670306755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935237815434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024917948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935435218641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197403207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935434379016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000839625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935435878196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001499179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935435983418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935436048952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935436055962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935436056282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935436056298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.935436056291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-954.935436056</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">9.517668911662e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.398923114542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.909860919191e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 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">9.93151365e-01 -6.12287288e-01 -1.53433681e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021667108 0.006478946 -0.033640441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004901326 -0.015379715 0.023088602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008048809 0.031720019 -0.026470141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001716106 -0.021770544 0.043553072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066914 0.000773400 0.051788080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014533786 -0.000507894 -0.009552347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015831806 0.002720119 -0.004076624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006275715 -0.010073206 -0.005953228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000660610 0.003583636 0.004474124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001253 0.006656049 0.007393269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002074724 0.002515234 -0.001743605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033053367 0.002458132 0.023328960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010380185 -0.006908800 0.007840668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006196888 -0.020085685 0.004470075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007399175 0.012340584 0.013013875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007873478 0.001639444 -0.009111715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015398188 -0.008544642 0.003064960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025683542 0.001263435 -0.023026516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001752529 -0.001429941 -0.047541695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005342953 -0.001457101 0.004554278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002487612 0.005100836 -0.005349685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004067789 -0.005406316 -0.004845464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006418089 0.003049715 -0.002611920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004047686 -0.002217385 0.002828034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006078357 -0.003054900 0.004617763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003325911 0.004310449 0.004388937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002635008 -0.002139331 0.004874607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005341761 -0.006751885 -0.002240194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207197 0.003871608 -0.003589751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002627162 -0.006284201 -0.000585366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003067303 0.005819360 -0.002790966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005846312 0.004435850 -0.001610291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529329 -0.004597344 -0.004727427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002877160 0.006007098 0.000430379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003538432 -0.000476410 0.003989232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559272 -0.002630195 -0.007027268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005397910 0.000500875 0.002789892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006530912 0.002604147 -0.002121205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596842 0.001248477 -0.004163148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009294512 0.008038948 0.000404290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006993459 0.002579133 -0.008114103</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051788080</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012108947</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-954.964592984196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970469121431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005876137235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970443691884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025429547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970488043470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044351586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970501182337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013138867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477170860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024011477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477137033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477408986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477514245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477545296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477547220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477547563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477547525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970477547564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-954.970477548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.504859576254e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.332691976734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877146344081e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.504859576254D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11560.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T07:56:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.293719 -0.393169 -0.219870 -0.275405 -0.225185 -0.402578 -0.295536 -0.454263 -0.362701 -0.176813 -0.378793 0.355440 -0.450827 0.152705 -0.761279 -0.734849 -0.739594 0.316290 -0.053983 0.222113 0.225163 0.197219 0.218132 0.305372 0.209528 0.273970 0.264540 0.209612 0.329077 0.283697 0.222502 0.214502 0.222279 0.227850 0.215578 0.200591 0.300045 0.213434 0.305284 0.384077 0.149566</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="234">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">1.13237 0.85932 0.94517 0.90723 1.02526 1.16389 1.23302 0.24830 0.36405 0.44021 1.13236 0.85937 0.95511 0.88591 1.02901 1.20721 1.21127 0.24106 0.43287 0.44981 1.13255 0.85915 0.97778 0.85386 1.26463 1.04710 1.06182 0.43757 0.23443 0.36291 1.13242 0.85931 0.95829 0.87038 1.25816 1.08709 1.06506 0.44042 0.32832 0.34611 1.13253 0.85922 0.97262 0.86182 1.29167 1.05477 1.02555 0.44918 0.24653 0.39316 1.15909 0.83119 0.81876 0.71858 0.94987 1.06848 1.11225 0.10430 0.29439 0.34479 1.15920 0.83115 0.83066 0.69034 0.95927 1.00440 1.14398 0.06473 0.18949 0.47022 1.17432 0.81417 0.72651 0.64275 0.90599 0.84936 0.89501 0.15178 0.06517 0.15858 1.17428 0.81422 0.72278 0.63383 0.89595 0.88229 0.88216 0.14321 0.11832 0.12356 1.17431 0.81407 0.73317 0.59246 0.80467 0.86629 0.94186 0.02043 0.02891 0.17165 1.17428 0.81423 0.72258 0.63513 0.88308 0.89661 0.88302 0.14089 0.14910 0.13746 1.17463 0.81393 0.75768 0.44394 0.63761 0.90837 0.90601 0.02391 -0.00093 0.00300 1.17431 0.81430 0.73200 0.63140 0.80275 0.87159 0.95991 0.05425 0.09576 0.21620 1.17468 0.81385 0.80969 0.24366 0.85131 0.83845 0.73293 0.13012 0.11391 0.14669 1.17422 0.81430 0.72488 0.70048 0.92445 0.93864 0.85804 0.21320 0.23351 0.12606 1.17424 0.81425 0.72688 0.69829 0.92271 0.88310 0.90960 0.20693 0.16374 0.19855 1.17422 0.81427 0.72449 0.70306 0.90762 0.88606 0.92656 0.19549 0.15277 0.21925 1.17451 0.81432 0.80206 0.13490 0.85314 0.81131 0.80649 0.03552 0.10175 0.12190 1.17455 0.81438 0.79637 0.35293 0.88584 0.89001 0.73395 0.13475 0.09193 0.18390 0.51073 0.26862 0.51222 0.27194 0.51331 0.26805 0.51314 0.25519 0.50552 0.21678 0.51337 0.27423 0.51497 0.27122 0.51326 0.25182 0.51046 0.25523 0.48012 0.16840 0.50699 0.22945 0.50899 0.26781 0.50839 0.27620 0.50933 0.26100 0.50922 0.26034 0.50853 0.28418 0.50857 0.26453 0.50953 0.24429 0.50815 0.27375 0.47358 0.15264 0.47042 0.13888 0.51298 0.33249</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.318824 -0.403980 -0.231791 -0.345569 -0.287053 -0.401704 -0.343452 -0.383645 -0.390615 -0.147822 -0.436384 0.331861 -0.352473 0.144706 -0.707783 -0.698283 -0.703812 0.344094 -0.058621 0.220651 0.215831 0.218643 0.231666 0.277701 0.212396 0.213810 0.234918 0.234311 0.351473 0.263558 0.223200 0.215407 0.229671 0.230440 0.207291 0.226900 0.246174 0.218099 0.373777 0.390700 0.154534</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.54586900e+00 1.90818697e+00 -1.13783257e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9292 4.8501 -0.2892</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2487</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3215 -140.1953 -113.9473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-27.6363 3.5014 3.0823</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.1665 -20.7073 5.5407 -27.6363 3.5014 3.0823</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">110.0957 150.5253 16.0759 84.4545 96.2421 24.0851 9.7464 10.6282 12.2910 13.2582</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3577.0959 -4411.4673 -514.5659 -153.3499 115.0970 -584.8755 195.8023 -9.8912 160.4653 -1631.1710 -774.4795 -704.1876 122.8014 34.6562 6.7033</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">-954.9704775</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.823E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.063E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.2759527,-15.3953641,4.1194114,-20.5469172,2.603206,2.2915852</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H22N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.545869 1.908187 -0.1137833</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.97360073"
                        y3="2.03958577"
                        z3="-0.66140129">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033755 -0.000071522 -0.000022834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020391 0.000001781 -0.000020954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002808 -0.000145909 0.000049806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000050132 0.000021027 -0.000043971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019596 0.000062318 0.000036506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000075849 -0.000056486 0.000029740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000113402 -0.000167628 -0.000025917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001629 0.000060141 0.000073786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000048457 -0.000034678 0.000042632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000042924 0.000036116 -0.000127605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000054517 -0.000088371 -0.000045591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000076479 0.000047793 0.000039784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000072426 0.000222675 0.000070975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028747 0.000173991 0.000044943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000035355 -0.000013117 -0.000055593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012483 0.000001963 -0.000014057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007146 -0.000079049 0.000018214</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005443 -0.000023891 0.000084800</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015757 -0.000012051 0.000019081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003520 0.000047671 -0.000008691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000041953 0.000001851 -0.000011189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000023136 0.000027749 -0.000030344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004274 -0.000020683 0.000013533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000050893 -0.000002556 -0.000041450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010603 -0.000012551 -0.000015831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000028060 0.000007537 -0.000018456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011701 -0.000000793 0.000018513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000029323 0.000008472 0.000010860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012068 -0.000011502 0.000002030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001763 -0.000025689 0.000007945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010208 0.000006215 0.000022116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007114 -0.000003600 -0.000003874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009590 0.000007282 0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005519 0.000018962 0.000005438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000613 0.000029387 -0.000016855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000027146 0.000019654 -0.000009512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000009969 0.000089196 0.000011579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000018523 -0.000007883 0.000011245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001407 -0.000078627 0.000019493</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.41018426"
                        y3="0.57829722"
                        z3="0.85103788"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.56881289"
                        y3="2.30398786"
                        z3="-0.45900665"/>
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                        id="a4"
                        x3="-0.60807486"
                        y3="0.16253907"
                        z3="0.74196852"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.85838254"
                        y3="-4.31777008"
                        z3="0.2134197"/>
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                        x3="1.08878614"
                        y3="1.13342172"
                        z3="-0.54463903"/>
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                        id="a7"
                        x3="-1.24040411"
                        y3="-2.66655141"
                        z3="0.58858369"/>
                  <atom elementType="C"
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                        x3="2.50416737"
                        y3="-0.94066255"
                        z3="-0.92145036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36560218"
                        y3="-1.98623304"
                        z3="-0.94449774"/>
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                        id="a10"
                        x3="2.17953794"
                        y3="0.30235676"
                        z3="-0.02551163"/>
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                        x3="1.2281534"
                        y3="-2.77881725"
                        z3="0.37861692"/>
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                        z3="-0.35162974"/>
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                        x3="3.41886193"
                        y3="1.18758559"
                        z3="0.08614978"/>
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                        x3="-2.6500457"
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                        z3="1.15349709"/>
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                        z3="-1.20231998"/>
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                        z3="-0.40159242"/>
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                        id="a29"
                        x3="1.33676919"
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                        z3="-1.14044721"/>
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                        id="a30"
                        x3="-2.32913742"
                        y3="1.58438235"
                        z3="1.75761544"/>
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                        id="a31"
                        x3="-2.06943441"
                        y3="3.33610046"
                        z3="1.45817153"/>
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                        id="a32"
                        x3="-3.71726433"
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                        z3="1.35998697"/>
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                        id="a33"
                        x3="-2.66168946"
                        y3="3.20012809"
                        z3="-2.27211797"/>
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                        x3="-2.26176275"
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                        y3="0.02828392"
                        z3="-0.21593247"/>
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                        id="a38"
                        x3="-4.29088291"
                        y3="1.05811827"
                        z3="-0.73553174"/>
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                        id="a39"
                        x3="-1.06335244"
                        y3="-1.66565347"
                        z3="0.76967435"/>
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                        id="a40"
                        x3="5.21869775"
                        y3="1.15858479"
                        z3="0.8809888"/>
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                        id="a41"
                        x3="-3.28018181"
                        y3="-2.29779543"
                        z3="0.55913058"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100095</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H22N2O5)]</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">
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                        x3="4.41018"
                        y3="0.5783"
                        z3="0.85104"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.56881"
                        y3="2.30399"
                        z3="-0.45901"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.60808"
                        y3="0.16254"
                        z3="0.74197"/>
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                        id="a5"
                        x3="-2.85838"
                        y3="-4.31777"
                        z3="0.21342"/>
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                        id="a6"
                        x3="1.08879"
                        y3="1.13342"
                        z3="-0.54464"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.2404"
                        y3="-2.66655"
                        z3="0.58858"/>
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                        x3="2.50417"
                        y3="-0.94066"
                        z3="-0.92145"/>
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                        x3="1.3656"
                        y3="-1.98623"
                        z3="-0.9445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.17954"
                        y3="0.30236"
                        z3="-0.02551"/>
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                        id="a11"
                        x3="1.22815"
                        y3="-2.77882"
                        z3="0.37862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.46532"
                        y3="2.17255"
                        z3="-0.35163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.08594"
                        y3="-3.57933"
                        z3="0.48111"/>
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                        id="a14"
                        x3="3.41886"
                        y3="1.18759"
                        z3="0.08615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65005"
                        y3="2.4474"
                        z3="1.1535"/>
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                        id="a16"
                        x3="-2.84912"
                        y3="3.39516"
                        z3="-1.20232"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.20026"
                        y3="0.90333"
                        z3="-0.82422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.20465"
                        y3="1.0378"
                        z3="-0.08297"/>
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                        id="a19"
                        x3="-2.52868"
                        y3="-3.11593"
                        z3="0.44662"/>
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                        id="a20"
                        x3="3.43381"
                        y3="-1.40408"
                        z3="-0.53892"/>
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                        id="a21"
                        x3="2.70965"
                        y3="-0.57866"
                        z3="-1.94761"/>
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                        id="a22"
                        x3="1.55851"
                        y3="-2.69888"
                        z3="-1.77041"/>
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                        id="a23"
                        x3="0.40976"
                        y3="-1.48624"
                        z3="-1.1877"/>
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                        id="a24"
                        x3="1.90073"
                        y3="-0.05051"
                        z3="0.98372"/>
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                        id="a25"
                        x3="2.07933"
                        y3="-3.48004"
                        z3="0.47741"/>
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                        x3="1.28555"
                        y3="-2.09264"
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                        x3="-0.05793"
                        y3="-4.2504"
                        z3="1.36277"/>
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                        y3="-4.23191"
                        z3="-0.40159"/>
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                        y3="1.92878"
                        z3="-1.14045"/>
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                        id="a30"
                        x3="-2.32914"
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                        x3="-2.06943"
                        y3="3.3361"
                        z3="1.45817"/>
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                        id="a32"
                        x3="-3.71726"
                        y3="2.64723"
                        z3="1.35999"/>
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                        id="a33"
                        x3="-2.66169"
                        y3="3.20013"
                        z3="-2.27212"/>
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                        id="a34"
                        x3="-2.26176"
                        y3="4.27879"
                        z3="-0.89961"/>
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                        id="a35"
                        x3="-3.92169"
                        y3="3.62171"
                        z3="-1.06804"/>
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                        id="a36"
                        x3="-2.9693"
                        y3="0.69198"
                        z3="-1.88316"/>
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                        id="a37"
                        x3="-2.92304"
                        y3="0.02828"
                        z3="-0.21593"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.29088"
                        y3="1.05812"
                        z3="-0.73553"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.06335"
                        y3="-1.66565"
                        z3="0.76967"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2187"
                        y3="1.15858"
                        z3="0.88099"/>
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                        id="a41"
                        x3="-3.28018"
                        y3="-2.2978"
                        z3="0.55913"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/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-14931.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=000100095-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">000100095</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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">0.000241 0.000073 0.143708 0.026636</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">-9.589311e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1550.0891885780</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.973601"
                                 y3="2.039586"
                                 z3="-0.661401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.410184"
                                 y3="0.578297"
                                 z3="0.851038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.568813"
                                 y3="2.303988"
                                 z3="-0.459007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.608075"
                                 y3="0.162539"
                                 z3="0.741969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.858383"
                                 y3="-4.31777"
                                 z3="0.21342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.088786"
                                 y3="1.133422"
                                 z3="-0.544639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.240404"
                                 y3="-2.666551"
                                 z3="0.588584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.504167"
                                 y3="-0.940663"
                                 z3="-0.92145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.365602"
                                 y3="-1.986233"
                                 z3="-0.944498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.179538"
                                 y3="0.302357"
                                 z3="-0.025512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.228153"
                                 y3="-2.778817"
                                 z3="0.378617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.465317"
                                 y3="2.172551"
                                 z3="-0.35163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.085941"
                                 y3="-3.579326"
                                 z3="0.481107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.418862"
                                 y3="1.187586"
                                 z3="0.08615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.650046"
                                 y3="2.447401"
                                 z3="1.153497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.849119"
                                 y3="3.395162"
                                 z3="-1.20232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.200259"
                                 y3="0.903334"
                                 z3="-0.824224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.204649"
                                 y3="1.037797"
                                 z3="-0.082969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.528675"
                                 y3="-3.115928"
                                 z3="0.446615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.433808"
                                 y3="-1.404077"
                                 z3="-0.538918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.709646"
                                 y3="-0.578662"
                                 z3="-1.947609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.558514"
                                 y3="-2.698879"
                                 z3="-1.77041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.409757"
                                 y3="-1.486244"
                                 z3="-1.187701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.900725"
                                 y3="-0.050512"
                                 z3="0.983724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.079331"
                                 y3="-3.480037"
                                 z3="0.477412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.28555"
                                 y3="-2.092643"
                                 z3="1.247052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.057931"
                                 y3="-4.250399"
                                 z3="1.36277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.228873"
                                 y3="-4.231914"
                                 z3="-0.401592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.336769"
                                 y3="1.928782"
                                 z3="-1.140447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.329137"
                                 y3="1.584382"
                                 z3="1.757615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.069434"
                                 y3="3.3361"
                                 z3="1.458172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.717264"
                                 y3="2.647229"
                                 z3="1.359987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.661689"
                                 y3="3.200128"
                                 z3="-2.272118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.261763"
                                 y3="4.278786"
                                 z3="-0.89961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.921692"
                                 y3="3.621705"
                                 z3="-1.068043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.969299"
                                 y3="0.691983"
                                 z3="-1.883159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.923035"
                                 y3="0.028284"
                                 z3="-0.215932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.290883"
                                 y3="1.058118"
                                 z3="-0.735532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.063352"
                                 y3="-1.665653"
                                 z3="0.769674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.218698"
                                 y3="1.158585"
                                 z3="0.880989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.280182"
                                 y3="-2.297795"
                                 z3="0.559131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.779964 0.000000 4.554602 2.324249 0.000000 2.371995 5.036633 4.845053 0.000000 6.688325 8.786928 9.252496 5.041470 0.000000 2.255705 3.645238 2.743737 2.340366 6.772761 0.000000 4.876615 6.521278 6.995161 2.902950 2.342035 4.598817 0.000000 4.587415 3.013611 3.446024 3.697305 6.438146 2.539118 4.390980 0.000000 4.664679 4.366949 4.847250 3.369984 4.961742 3.157335 3.099103 1.545988 0.000000 3.655763 2.412522 2.474779 2.894713 6.839833 1.466254 4.570288 1.566265 2.597050 0.000000 5.398737 4.649593 5.658198 3.486450 4.369833 4.022119 2.480013 2.587894 1.548456 3.249936 0.000000 1.529331 7.159649 6.036516 2.947110 6.526718 3.707923 5.079500 5.891737 5.685325 5.017834 6.220211 0.000000 5.802192 6.134967 6.989594 3.787113 2.881560 4.964084 1.475634 3.954538 2.584042 4.522889 1.542129 6.280045 0.000000 4.536350 1.392482 1.251413 4.206785 8.350386 2.414556 6.067584 2.526137 3.918066 1.527096 4.540605 5.982087 5.929847 0.000000 2.504124 7.309711 6.426114 3.091860 6.833351 4.311505 5.334672 6.507710 6.339095 5.414440 6.553947 1.541128 6.583934 6.289516 0.000000 2.376499 8.052856 6.552330 4.387754 7.841794 4.588585 6.522244 6.894631 6.840304 6.019777 7.565813 1.538101 7.688469 6.769131 2.547107 0.000000 2.505112 7.799423 6.922106 3.117877 5.334183 4.304302 4.310584 5.995853 5.404734 5.471867 5.883527 1.540908 5.612228 6.687477 2.568707 2.544693 0.000000 1.389047 4.730771 3.997957 1.268602 5.984334 1.376683 3.904608 3.457606 3.514638 2.495700 4.102746 2.543711 4.652967 3.630547 3.081525 3.715284 3.088886 0.000000 5.497752 7.871380 8.208228 3.811074 1.267877 5.667944 1.371764 5.650918 4.286817 5.837366 3.772536 5.348759 2.486539 7.350059 5.609371 6.724282 4.268551 4.789049 0.000000 5.594557 2.610574 3.711382 4.520152 6.974761 3.455150 4.971253 1.106940 2.186522 2.179150 2.756210 6.901233 4.261548 2.666018 7.396718 7.933976 7.029679 4.405566 6.281155 0.000000 4.698496 3.473155 3.356155 4.334799 7.046554 2.743491 5.137553 1.107370 2.189507 2.179832 3.528007 6.074254 4.766335 2.785461 6.892040 6.873616 6.195586 3.818761 6.293650 1.786094 0.000000 5.485851 5.073844 5.548852 4.381081 5.105425 4.050888 3.660579 2.169405 1.107795 3.526720 2.175740 6.475723 2.923824 4.691729 7.262603 7.542366 6.042940 4.463065 4.668431 2.590331 2.419054 0.000000 3.823892 4.941882 4.987634 2.734610 4.545483 2.781593 2.696543 2.180620 1.105792 2.771624 2.189491 4.727774 2.722431 4.222177 5.506103 5.869294 4.344469 2.822890 3.736474 3.093955 2.586630 1.769089 0.000000 3.916209 2.590442 3.226091 2.529410 6.438320 2.096864 4.106883 2.187738 2.784136 1.104903 2.874397 5.078140 4.080685 2.154824 5.194026 6.261987 5.495319 2.599009 5.413395 2.549690 3.086423 3.836171 2.999900 0.000000 6.409643 4.694949 6.045691 4.534369 5.015228 4.828019 3.419760 2.930140 2.182358 3.816999 1.107237 7.300198 2.167550 4.871769 7.613056 8.624354 6.984430 5.093272 4.622472 2.679019 3.833536 2.436014 3.087926 3.471296 0.000000 5.081464 4.129659 5.239684 2.987770 4.815783 3.695452 2.672713 2.741256 2.195592 2.855636 1.108291 5.900565 2.162842 4.081497 6.009132 7.294581 5.778282 3.713395 4.029407 2.877295 3.811305 3.089840 2.657584 2.148972 1.774062 0.000000 6.670804 6.598653 7.709224 4.490220 3.027883 5.825693 2.122777 4.768266 3.532192 5.259390 2.188178 7.070287 1.108356 6.579478 7.184941 8.533758 6.420135 5.484223 2.868962 4.889806 5.665664 3.851873 3.790012 4.649630 2.438279 2.544453 0.000000 6.320904 6.799122 7.559347 4.556615 2.701839 5.526619 2.110451 4.309535 2.807166 5.147960 2.200714 6.783904 1.107004 6.550942 7.272801 8.104267 5.947985 5.279390 2.693319 4.629336 4.936731 2.723713 2.926520 4.892690 2.581816 3.096447 1.772720 0.000000 2.362112 3.903294 2.363718 3.231953 7.645369 1.024246 5.545129 3.105558 3.920022 2.144434 4.947812 3.890696 5.915471 2.527652 4.628805 4.435736 4.662206 2.070769 6.550536 3.983385 2.970451 4.675604 3.538925 2.957660 5.694224 4.677033 6.811282 6.399322 0.000000 2.810040 6.874048 6.341692 2.452596 6.123727 4.145592 4.541190 6.075695 5.805325 5.015105 5.795986 2.193947 5.772805 5.999228 1.101246 3.508635 2.808660 2.863556 4.883795 6.885963 6.617913 6.775479 5.060155 4.600382 6.835338 5.181424 6.273671 6.550006 4.685749 0.000000 2.715582 7.068206 6.044060 3.566512 7.794458 4.340207 6.121707 6.698592 6.774919 5.427585 7.030770 2.187682 7.260304 6.051442 1.104411 2.773015 3.522279 3.336875 6.546970 7.532816 7.054382 7.746400 6.033410 5.239886 8.039519 6.385275 7.849217 8.007573 4.509499 1.796003 0.000000 3.461636 8.402078 7.517544 4.027740 7.110802 5.386773 5.913219 7.535524 7.253630 6.495407 7.406903 2.173091 7.261468 7.394424 1.105226 2.806866 2.842401 4.124422 5.954911 8.435446 7.915285 8.137204 6.372489 6.243491 8.480734 6.892553 7.808201 7.911677 5.684328 1.792944 1.788722 0.000000 2.605937 8.163301 6.550541 4.746472 7.920567 4.617523 6.679939 6.756961 6.699253 6.073038 7.609537 2.186950 7.757301 6.825310 3.507360 1.103465 2.767981 3.937651 6.877628 7.833120 6.575393 7.270496 5.707173 6.479413 8.640705 7.481890 8.689207 8.040691 4.345649 4.354305 3.779460 3.822581 0.000000 2.594248 7.827724 6.171675 4.730006 8.688818 4.609284 7.176044 7.068042 7.239493 6.025047 7.976411 2.185850 8.269855 6.541922 2.778486 1.103364 3.504302 3.924618 7.520995 8.053854 7.029083 8.002538 6.360471 6.294130 8.996701 7.601756 9.095176 8.764284 4.304643 3.784864 2.546524 3.144239 1.790872 0.000000 3.370415 9.075536 7.629873 5.120745 8.112215 5.618754 7.033909 7.882154 7.708418 7.023528 8.341487 2.175850 8.304679 7.819260 2.816259 1.104430 2.823022 4.632857 7.044884 8.924228 7.898820 8.394984 6.698277 7.182998 9.425256 8.070242 9.099864 8.704045 5.524730 3.830308 3.145503 2.624257 1.793079 1.793179 0.000000 2.700285 7.870548 6.882854 3.570292 5.431903 4.295877 4.514238 5.792171 5.181244 5.487548 5.897515 2.188986 5.669884 6.703164 3.522030 2.790190 1.104244 3.317162 4.485776 6.870242 5.819717 5.657893 4.079994 5.699776 6.961804 5.971273 6.590847 5.826640 4.541312 3.802817 4.354952 3.860108 2.556698 3.785912 3.186650 0.000000 2.836207 7.430817 6.883459 2.508912 4.367689 4.174217 3.277290 5.557979 4.793902 5.113475 5.046352 2.196771 4.642178 6.454060 2.793204 3.509173 1.101174 2.902829 3.237369 6.524219 5.924034 5.471572 3.787563 4.971322 6.149204 4.934657 5.385931 5.044033 4.755266 2.582449 3.804327 3.158036 3.789036 4.355624 3.825713 1.795072 0.000000 3.460222 8.857539 7.962630 4.067941 5.643823 5.383581 4.993182 7.085365 6.427096 6.552988 6.813454 2.173024 6.377118 7.754488 2.861972 2.785381 1.105118 4.138062 4.682468 8.109988 7.290788 7.028616 5.364164 6.520806 7.914904 6.704815 7.106413 6.678015 5.708982 3.215771 3.864761 2.691749 3.098964 3.810112 2.611292 1.788208 1.789288 0.000000 3.973012 5.916209 6.222914 1.884232 3.250428 3.767484 1.032443 4.014063 2.990146 3.875786 2.577412 4.237291 2.168121 5.357091 4.425170 5.717480 3.702239 2.961927 2.086824 4.690979 4.775007 3.793911 2.456329 3.382344 3.640586 2.434656 2.836115 2.941754 4.725368 3.625047 5.148181 5.098301 5.956761 6.289599 6.285178 4.028474 2.701715 4.483473 0.000000 6.442026 0.995654 2.414468 5.912928 9.781378 4.369121 7.512467 3.876120 5.297984 3.285021 5.628495 7.848029 7.123686 1.967745 7.978248 8.627405 8.593704 5.509673 8.859003 3.430627 4.161050 5.941960 5.865195 3.532905 5.615631 5.116067 7.571792 7.770362 4.443960 7.610492 7.628341 9.071765 8.729861 8.298402 9.665010 8.654567 8.292685 9.646521 6.888604 0.000000 5.061906 8.215768 8.313949 3.636871 2.092302 5.663871 2.073052 6.123122 4.892983 6.075454 4.537516 4.634381 3.442613 7.566293 4.823611 5.974804 3.488164 4.582289 1.116586 6.861640 6.716934 5.385221 4.162414 5.663246 5.488967 4.621821 3.852454 3.738220 6.486043 4.172787 5.832234 5.028486 6.214955 6.812967 6.172496 3.873009 2.477684 3.736284 2.314793 9.180475 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H22N2O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.589325"
                                 y3="-2.2888"
                                 z3="-0.37729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.481291"
                                 y3="0.163138"
                                 z3="0.920719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.935387"
                                 y3="-1.799736"
                                 z3="-0.197872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.53792"
                                 y3="-0.244057"
                                 z3="0.823853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.475145"
                                 y3="3.739989"
                                 z3="-0.133491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.300155"
                                 y3="-1.056701"
                                 z3="-0.375479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.61528"
                                 y3="2.416476"
                                 z3="0.390285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.366396"
                                 y3="1.167937"
                                 z3="-0.976503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.074913"
                                 y3="2.009631"
                                 z3="-1.093554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.240357"
                                 y3="-0.012958"
                                 z3="0.044667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.804413"
                                 y3="2.900869"
                                 z3="0.143474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.042111"
                                 y3="-2.626772"
                                 z3="-0.039589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.621706"
                                 y3="3.486658"
                                 z3="0.178117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.605043"
                                 y3="-0.672035"
                                 z3="0.232474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.188982"
                                 y3="-2.772505"
                                 z3="1.487587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.219784"
                                 y3="-3.97549"
                                 z3="-0.757326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.968526"
                                 y3="-1.546732"
                                 z3="-0.630915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.005509"
                                 y3="-1.122959"
                                 z3="0.087941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.958141"
                                 y3="2.636703"
                                 z3="0.217192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.20738"
                                 y3="1.81096"
                                 z3="-0.653107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.633219"
                                 y3="0.740666"
                                 z3="-1.962664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.155678"
                                 y3="2.65586"
                                 z3="-1.989699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.213136"
                                 y3="1.34073"
                                 z3="-1.27435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.902716"
                                 y3="0.391868"
                                 z3="1.01571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.531411"
                                 y3="3.735812"
                                 z3="0.161275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.966212"
                                 y3="2.325088"
                                 z3="1.076537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.706852"
                                 y3="4.240032"
                                 z3="0.986591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.862457"
                                 y3="4.0143"
                                 z3="-0.764799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.676017"
                                 y3="-1.858673"
                                 z3="-0.88992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.014246"
                                 y3="-1.812086"
                                 z3="1.997299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.475008"
                                 y3="-3.520843"
                                 z3="1.874825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.211454"
                                 y3="-3.118638"
                                 z3="1.724788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.05994"
                                 y3="-3.863227"
                                 z3="-1.843366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.499957"
                                 y3="-4.717966"
                                 z3="-0.37263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.242838"
                                 y3="-4.356085"
                                 z3="-0.589183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.768399"
                                 y3="-1.410363"
                                 z3="-1.708276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.838863"
                                 y3="-0.581076"
                                 z3="-0.117805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.020653"
                                 y3="-1.864423"
                                 z3="-0.515224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.280905"
                                 y3="1.480686"
                                 z3="0.670337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.372282"
                                 y3="-0.273942"
                                 z3="1.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.569211"
                                 y3="1.724532"
                                 z3="0.420416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3267132 0.2799119 0.1635926</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= 12561 NPrTT= 63300 LenC2= 11139 LenP2D= 35024.</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= 234 RedAO= T EigKep= 2.22D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41.</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">-954.433025480387</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.718327484348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.714697996039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.324986581634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.606659097286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.861403751062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.463582830571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.864354485597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.002950734535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.808434235130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055920250467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.964122076217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155687841087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.966861474749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002739398532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970196990800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003335516051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970343967754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146976954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970354650405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010682650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970483353825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128703420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970480162865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003190960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970484102710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003939846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970484128699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970484151732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970484164365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970484164620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970484164676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.970484164690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-954.970484165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.504858689217e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.332691710431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877146168767e+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=384676180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186100 IEndB=      186100 NGot=   939524096 MDV=   561336737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336737 LenY=   561281540</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=  27495 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523448 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=384502061.</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= 27495 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.03D+02 6.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 9.03D+01 3.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.42D-01 5.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.86D-04 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.76D-08 1.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.08D-12 1.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.29D-16 1.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 565 with 126 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 163.27 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">192.481 -1.180 178.063 -1.401 2.595 119.272</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">289.926 15.015 292.606 -0.210 19.050 207.535</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">PT3460.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T08:11:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.83830 -18.80555 -18.79541 -18.76075 -18.71245 -14.04460 -14.00248 -10.06433 -10.06258 -9.98508 -9.98050 -9.97061 -9.92368 -9.91987 -9.90353 -9.90232 -9.89665 -9.89500 -9.89343 -1.04592 -1.01557 -0.96629 -0.93657 -0.91893 -0.87287 -0.82347 -0.75695 -0.73635 -0.70492 -0.65546 -0.63530 -0.63435 -0.60404 -0.58879 -0.55686 -0.54486 -0.53258 -0.52176 -0.47528 -0.46336 -0.45834 -0.45469 -0.44009 -0.43307 -0.42167 -0.41886 -0.41260 -0.40359 -0.40064 -0.39478 -0.38903 -0.37381 -0.37120 -0.35868 -0.35263 -0.35184 -0.34640 -0.34427 -0.33136 -0.32361 -0.31846 -0.31679 -0.31431 -0.30512 -0.30352 -0.30181 -0.29657 -0.28893 -0.26321 -0.26092 -0.24130 -0.23770 -0.19714 -0.18066</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.07770 -0.02635 -0.00450 0.01299 0.03441 0.06024 0.07242 0.07822 0.08517 0.08848 0.09346 0.10136 0.10627 0.11388 0.11823 0.12461 0.12744 0.13174 0.13935 0.14469 0.15077 0.15325 0.15473 0.16137 0.16338 0.16729 0.17074 0.17831 0.18565 0.18950 0.19521 0.20250 0.20647 0.21129 0.22146 0.22883 0.22986 0.23770 0.24422 0.24837 0.25389 0.25982 0.26996 0.27170 0.27789 0.28270 0.29073 0.30045 0.30662 0.31408 0.32159 0.32787 0.33064 0.33797 0.34976 0.36091 0.36332 0.36724 0.36967 0.37425 0.37955 0.38330 0.38866 0.40008 0.41841 0.43315 0.43808 0.44566 0.45383 0.46043 0.46948 0.48478 0.48819 0.50986 0.52069 0.53344 0.54599 0.55597 0.56800 0.57383 0.59708 0.61374 0.62621 0.63768 0.64897 0.66668 0.68649 0.71224 0.72659 0.75474 0.76740 0.79061 0.80368 0.81262 0.81649 0.82859 0.85012 0.85428 0.86829 0.87399 0.87783 0.89870 0.90690 0.92493 0.95091 0.95607 0.95894 0.98366 0.98868 1.00612 1.01675 1.03185 1.04829 1.05958 1.07026 1.07809 1.10716 1.11049 1.12272 1.13197 1.14768 1.15220 1.17895 1.19892 1.21551 1.22917 1.23904 1.26424 1.26980 1.29567 1.32967 1.35486 1.37461 1.38733 1.45919 1.48638 1.58350 1.66251 1.67161 1.71666 1.77970 22.35442 22.37792 22.41900 22.47867 22.51548 22.57564 22.61449 22.61906 22.62629 22.63706 22.64735 22.66815 31.48787 31.49060 41.43636 41.50132 41.53734 41.54659 41.55340</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.318881 -0.403979 -0.231795 -0.345546 -0.287055 -0.401556 -0.343475 -0.383555 -0.390607 -0.148193 -0.436400 0.332179 -0.352552 0.144763 -0.707759 -0.698310 -0.704032 0.343942 -0.058551 0.220691 0.215805 0.218648 0.231663 0.277835 0.212404 0.213829 0.234923 0.234323 0.351482 0.263521 0.223164 0.215386 0.229670 0.230421 0.207278 0.226936 0.246227 0.218129 0.373806 0.390709 0.154510</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.318881 -0.013270 -0.231795 -0.345546 -0.287055 -0.050074 0.030331 0.052941 0.059704 0.129641 -0.010167 0.332179 0.116694 0.144763 -0.005688 -0.030941 -0.012739 0.343942 0.095959</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.83269642e+00 -1.63744745e+00 6.42972730e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92480902e+02 -1.17956894e+00 1.78063178e+02 -1.40092505e+00 2.59467706e+00 1.19271524e+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">-10.1426 -4.6881 -0.0007 -0.0006 -0.0004 4.3713 19.4241 31.4802 40.3119</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">19.1097 31.4396 40.2386 53.3262 58.3891 65.7918 78.3738 105.3503 123.6516 129.5643 152.6918 170.6837 175.9194 190.0471 215.6548 234.6791 242.8660 244.6715 251.0260 279.2205 290.3536 306.8035 329.5941 347.0059 364.3842 390.6275 405.5229 432.4355 439.6082 498.6742 535.1666 573.3056 603.5033 622.9790 688.0944 698.9196 707.6177 718.4733 746.2483 753.9243 792.7452 808.6696 825.3370 849.1176 900.4504 914.7387 920.5527 938.1032 952.5566 960.6318 963.0781 990.7684 1028.4927 1030.7600 1046.0036 1062.6431 1079.5600 1089.9460 1098.2201 1144.4065 1162.3785 1185.4805 1205.2108 1222.9883 1228.8570 1235.0747 1257.5885 1259.5164 1270.8679 1292.7216 1302.7256 1325.2643 1334.1930 1341.8954 1347.4701 1366.8324 1369.4963 1374.9592 1377.8705 1400.3491 1445.0704 1458.0964 1463.6508 1466.0653 1466.9262 1469.4226 1477.3646 1483.0103 1488.3497 1491.9877 1501.0758 1517.9090 1616.5814 1638.3418 1654.8592 2904.9532 2975.0184 2981.8316 2986.4761 2991.6996 2993.1702 2995.1553 2998.0542 3023.5830 3032.7320 3037.6521 3052.7521 3060.3067 3084.2958 3087.5670 3099.4547 3101.5830 3113.1902 3116.9212 3366.5875 3516.4597 3525.5591</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.6020 3.7926 4.2721 8.1717 5.1701 5.9607 4.5660 4.0871 4.6582 4.6451 3.5807 1.6829 1.6851 5.3849 2.9005 1.0866 1.4097 1.7239 2.8010 3.4507 4.5807 3.8033 2.6012 2.5165 2.4593 3.2830 2.7763 2.8112 2.5097 2.7953 3.3676 1.8226 2.1430 1.2926 3.3515 5.7643 9.0463 3.1506 1.9452 3.1264 1.1244 2.7051 2.3544 1.9832 3.4355 1.5914 1.6928 2.3949 1.2157 1.5730 2.0220 4.1263 1.4208 1.4322 2.5760 2.8431 2.2319 2.7022 2.4122 2.5425 2.0547 1.4791 1.3523 1.6545 1.5744 1.8869 3.0116 1.4116 2.8726 1.2709 1.3399 1.3122 1.3448 1.4322 1.8345 1.2653 1.4473 1.2334 1.2343 1.2150 1.0473 1.1083 1.1028 1.0524 1.0558 1.0678 1.0533 1.0864 1.0790 1.7131 1.1176 1.5868 7.8496 5.3323 8.6342 1.0848 1.0608 1.0624 1.0605 1.0361 1.0357 1.0615 1.0366 1.0987 1.0983 1.0873 1.1008 1.1014 1.0994 1.0993 1.0993 1.1005 1.1000 1.0992 1.0835 1.0643 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0010 0.0022 0.0041 0.0137 0.0104 0.0152 0.0165 0.0267 0.0420 0.0459 0.0492 0.0289 0.0307 0.1146 0.0795 0.0353 0.0490 0.0608 0.1040 0.1585 0.2275 0.2109 0.1665 0.1785 0.1924 0.2952 0.2690 0.3097 0.2858 0.4096 0.5683 0.3529 0.4599 0.2956 0.9349 1.6590 2.6688 0.9582 0.6382 1.0470 0.4163 1.0423 0.9449 0.8425 1.6412 0.7845 0.8452 1.2417 0.6499 0.8552 1.1050 2.3865 0.8855 0.8965 1.6606 1.8916 1.5326 1.8914 1.7141 1.9619 1.6357 1.2247 1.1573 1.4580 1.4008 1.6958 2.8063 1.3194 2.7336 1.2514 1.3398 1.3578 1.4104 1.5195 1.9625 1.3928 1.5993 1.3739 1.3806 1.4038 1.2885 1.3883 1.3920 1.3327 1.3386 1.3585 1.3544 1.4078 1.4083 2.2468 1.4837 2.1541 12.0863 8.4329 13.9315 5.3938 5.5315 5.5655 5.5731 5.4638 5.4668 5.6107 5.4895 5.9178 5.9518 5.9111 6.0444 6.0774 6.1620 6.1744 6.2220 6.2376 6.2815 6.2920 7.2353 7.7540 7.8856</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">2.9120 0.3742 1.4166 0.3550 2.4344 1.7523 1.9969 2.2893 4.8724 5.6079 8.0444 2.4362 2.3316 0.7882 16.7126 0.0768 0.0347 1.5301 1.9336 0.6569 0.7087 13.3425 2.3367 10.3709 21.5017 14.3521 6.1411 4.3261 6.7298 2.3838 10.7453 63.5604 93.4245 73.2471 60.5911 5.2495 37.5244 13.9844 26.7976 10.4337 131.0299 8.0172 12.4733 7.4551 43.3103 1.1582 3.5881 18.2066 0.2844 0.3961 4.2660 172.0993 0.3123 10.4247 73.5487 108.9660 7.4224 5.1487 0.3203 102.0882 286.3064 3.0416 9.6253 36.7393 35.3431 38.2901 26.6741 34.2017 5.6481 11.1636 13.1103 35.8686 3.6550 7.9823 143.4682 15.5547 2.9981 41.4198 40.1008 30.6723 0.5149 70.0350 5.1598 11.3679 2.7122 19.5816 5.0094 22.1145 7.6112 229.5942 94.9426 210.5269 428.4001 223.1151 163.4926 153.0927 20.2740 18.7755 39.5338 19.3400 11.2324 30.0350 21.7510 20.8769 19.7778 4.0691 47.5821 59.0650 9.1397 12.6637 47.9707 26.3948 5.9658 23.6597 430.4066 40.9519 70.0549</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a33"
                        x3="-2.661689"
                        y3="3.200128"
                        z3="-2.272118"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.261763"
                        y3="4.278786"
                        z3="-0.89961"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.921692"
                        y3="3.621705"
                        z3="-1.068043"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.969299"
                        y3="0.691983"
                        z3="-1.883159"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.923035"
                        y3="0.028284"
                        z3="-0.215932"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.290883"
                        y3="1.058118"
                        z3="-0.735532"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.063352"
                        y3="-1.665653"
                        z3="0.769674"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.218698"
                        y3="1.158585"
                        z3="0.880989"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.280182"
                        y3="-2.297795"
                        z3="0.559131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9,13-14,16H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,9,11,8,13,19,10,14,18,12,7,6,5,2,3,4,1/E:(1,2,3)/CRV:8.3,10.3,11.3,15.1,17.1,18.1/rA:41OOO1O1O1NNCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s9;s1;s7s11;s2s3s10;s12;s12;s12;s1s4s6;s5s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s7;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
