<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100057</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="-2.4420"
                        y3="-0.2863"
                        z3="1.6228"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.7100"
                        y3="2.0912"
                        z3="-0.0316"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.8767"
                        y3="-2.8730"
                        z3="1.3707"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.5068"
                        y3="1.8144"
                        z3="-1.1736"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.4992"
                        y3="4.1599"
                        z3="0.9562"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.2714"
                        y3="-2.3118"
                        z3="-1.5443"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.7111"
                        y3="-1.6862"
                        z3="0.8011"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.0083"
                        y3="0.9060"
                        z3="-0.6920"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.5064"
                        y3="3.4622"
                        z3="0.0779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7309"
                        y3="-1.5349"
                        z3="-0.3964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3530"
                        y3="-2.9710"
                        z3="-0.2478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7832"
                        y3="-0.7264"
                        z3="0.4406"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1234"
                        y3="-3.0756"
                        z3="0.6084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0221"
                        y3="0.4228"
                        z3="-0.3049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5241"
                        y3="-1.1439"
                        z3="0.5236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4271"
                        y3="0.0392"
                        z3="-0.0820"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2188"
                        y3="-2.7707"
                        z3="-2.5315"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3466"
                        y3="1.8174"
                        z3="0.2296"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.8104"
                        y3="-1.7894"
                        z3="0.8006"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.6122"
                        y3="0.7611"
                        z3="-0.5529"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0375"
                        y3="-1.0419"
                        z3="0.3695"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.9532"
                        y3="0.1500"
                        z3="-0.2598"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.3291"
                        y3="-1.7408"
                        z3="0.7024"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.1767"
                        y3="3.3120"
                        z3="0.3849"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.2807"
                        y3="2.2313"
                        z3="-0.2053"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.5286"
                        y3="2.7843"
                        z3="-0.8663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7651"
                        y3="-1.2267"
                        z3="-0.3726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1068"
                        y3="-3.7242"
                        z3="-0.0789"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3650"
                        y3="-3.5260"
                        z3="1.5761"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3570"
                        y3="-3.6786"
                        z3="0.1108"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2404"
                        y3="0.3813"
                        z3="-1.3799"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.2151"
                        y3="-2.9709"
                        z3="-2.1201"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8573"
                        y3="-3.6897"
                        z3="-3.0038"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.3311"
                        y3="-2.0157"
                        z3="-3.3162"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6328"
                        y3="-1.0768"
                        z3="2.1558"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.7378"
                        y3="2.5711"
                        z3="-0.2821"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.1434"
                        y3="1.8900"
                        z3="1.3054"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.2158"
                        y3="-1.1451"
                        z3="0.4709"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.4053"
                        y3="-2.6801"
                        z3="0.1445"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.3733"
                        y3="-1.9684"
                        z3="1.7731"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.8426"
                        y3="0.3649"
                        z3="-0.9040"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.4556"
                        y3="2.9214"
                        z3="-0.4033"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.4314"
                        y3="2.2050"
                        z3="0.8804"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.0249"
                        y3="2.7305"
                        z3="-0.3963"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.0113"
                        y3="4.3092"
                        z3="0.3158"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.4001"
                        y3="2.1559"
                        z3="-0.6534"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.4085"
                        y3="2.8328"
                        z3="-1.9538"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.7400"
                        y3="3.7938"
                        z3="-0.4998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.20569999999975</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/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,17,25,13,18,21,14,11,16,22,15,19,20,10,24,12,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6s10;s1s7s10;s7s11;s12;s7;s14s15;s6;s2s14;s3s15;s4s16;s19;s8s20s21;s21;s2s5s9;s8;s25;s10;s11;s13;s13;s14;s17;s17;s17;s1;s18;s18;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/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-26293.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=000100057.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000100057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 14 14 14 14 12 12 12 12 12 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="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="48">0 0 0 0 0 2 2 2 2 0 0 0 0 0 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="48">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 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="51">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 21 21 23 23 23 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 35 18 24 19 20 24 10 11 17 12 13 15 22 25 41 24 44 45 11 12 27 13 28 14 29 30 16 18 31 16 19 20 32 33 34 36 37 21 22 22 23 38 39 40 26 42 43 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4231 0.9723 1.4149 1.3717 1.2262 1.2271 1.2265 1.4603 1.4567 1.4432 1.4834 1.462 1.3772 1.3681 1.4379 1.0168 1.3729 1.0144 1.0144 1.4924 1.5008 1.0794 1.502 1.0789 1.5671 1.0944 1.0948 1.5156 1.5284 1.0977 1.3326 1.4656 1.4654 1.0963 1.0947 1.0947 1.0957 1.0972 1.5001 1.5025 1.3505 1.5058 1.093 1.0951 1.0955 1.5166 1.0937 1.0964 1.0953 1.0952 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">12 18 10 11 12 12 13 22 22 25 24 24 44 6 6 11 11 12 6 6 10 10 13 1 1 1 7 7 10 7 7 7 11 11 29 12 12 12 16 16 18 7 7 16 14 14 15 6 6 6 32 32 33 2 2 2 14 14 36 3 3 15 4 4 16 19 19 22 8 8 20 21 21 21 38 38 39 2 2 5 8 8 8 26 26 42 25 25 25 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">35 24 17 17 13 15 15 25 41 41 44 45 45 12 27 12 27 27 13 28 13 28 28 7 10 14 10 14 14 11 29 30 29 30 30 16 18 31 18 31 31 16 19 19 15 20 20 32 33 34 33 34 34 14 36 37 36 37 37 15 21 21 16 22 22 22 23 23 20 21 21 38 39 40 39 40 40 5 9 9 26 42 43 42 43 43 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">107.1452 116.3594 120.0217 115.3496 112.2735 110.1479 126.9096 123.2653 113.8677 113.9314 121.3755 121.3986 117.2258 121.7567 118.0816 107.6356 121.0087 116.034 119.5378 119.628 109.3337 120.6936 115.7287 109.4372 109.7285 113.1562 104.0842 103.8324 115.877 103.8757 109.6832 112.7005 110.6093 110.6312 109.2544 102.0539 113.5575 109.9725 112.4908 108.9421 109.5576 112.0774 125.1442 122.7376 111.1702 126.967 121.6365 113.4501 110.2 109.7779 107.9811 107.5598 107.6744 108.4572 108.4256 110.282 110.266 111.3428 108.0277 121.6371 121.9865 116.3688 121.06 121.6298 117.3056 121.5093 114.0053 124.4854 113.6998 125.9302 120.3691 113.3316 110.1904 110.31 107.6442 106.7083 108.4751 124.6626 111.038 124.2994 110.1479 112.1708 109.8223 108.1661 109.1012 107.3427 111.1485 111.0208 110.4432 107.7984 108.0815 108.2292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">35 35 35 24 24 24 18 18 17 17 17 17 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 25 25 41 41 22 22 22 41 41 41 44 44 45 45 12 12 27 27 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 28 28 28 1 1 1 7 7 7 10 10 10 12 12 18 18 31 31 12 12 12 16 16 16 31 31 31 7 7 19 19 7 7 16 16 14 14 15 15 3 3 15 15 4 4 16 16 19 19 23 23 19 19 19 22 22 22 8 8 8 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">12 12 12 18 18 18 24 24 10 10 11 11 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 22 22 22 22 25 25 25 25 25 25 24 24 24 24 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">7 10 14 14 36 37 5 9 12 27 13 28 32 33 34 32 33 34 1 10 14 1 10 14 11 29 30 11 29 30 16 19 16 19 20 21 20 21 26 42 43 26 42 43 2 5 2 5 13 28 13 28 1 7 14 1 7 14 1 7 14 7 29 30 7 29 30 7 29 30 16 18 31 16 18 31 16 18 31 15 20 15 20 15 20 2 36 37 2 36 37 2 36 37 14 20 14 20 3 21 3 21 4 22 4 22 22 23 22 23 8 21 8 21 8 20 8 20 38 39 40 38 39 40 46 47 48 46 47 48 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-46.9151 66.7066 -162.1717 179.9974 -60.261 57.8304 0.0082 -179.9926 -162.9923 -6.7433 151.9889 -1.6837 -30.7155 -151.9236 89.6463 39.6999 -81.5082 160.0617 99.6776 -17.5544 -139.2347 -113.0176 129.7504 8.0701 15.396 -102.8618 135.1815 -125.2416 116.5006 -5.4561 -4.7983 177.4792 136.508 -41.2144 61.9325 -118.4036 -152.906 26.7579 179.102 -60.3595 58.9184 33.9601 154.4986 -86.2235 0.0113 -179.9895 -179.9955 0.0037 -3.4205 134.5905 -140.1748 -2.1639 -168.9476 -51.9179 61.3893 -104.844 12.1858 125.493 34.3481 151.3778 -95.315 58.067 175.6842 -63.115 -6.9558 110.6614 -128.1378 -147.2699 -29.6527 91.5481 110.6177 -10.703 -133.8654 -7.9405 -129.2611 107.5765 -121.3924 117.2869 -5.8755 5.7789 -179.6629 127.8339 -57.6079 -110.488 64.0702 -65.194 176.2224 56.3238 179.5231 60.9395 -58.9591 58.1957 -60.3879 179.7135 -0.9544 -175.8485 176.8316 1.9375 -3.2139 177.7681 179.2953 0.2774 1.9486 -177.2873 175.9866 -3.2493 179.8874 -0.0851 -1.0984 178.9291 2.8491 -176.8354 -177.9197 2.3958 -179.9319 -0.2886 0.0377 179.6809 -174.4723 64.8423 -54.9017 5.5562 -115.1292 125.1267 -60.0944 59.89 179.9488 176.9875 -63.0281 57.0307 60.5236 -179.4921 -59.4333</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">286</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 16951 LenP2D= 52173.</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= 304 RedAO= T EigKep= 1.25D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 18 out of a maximum of 286</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="138">0.00110 0.00285 0.00413 0.00482 0.00557 0.00700 0.00986 0.01145 0.01157 0.01233 0.01337 0.01340 0.01426 0.01487 0.01551 0.01637 0.01762 0.02040 0.02049 0.02056 0.02065 0.02153 0.02184 0.02284 0.03420 0.03842 0.04071 0.04132 0.04401 0.04673 0.04703 0.05308 0.05436 0.05490 0.05533 0.05773 0.05781 0.05934 0.06103 0.06279 0.06928 0.07147 0.07202 0.07326 0.07467 0.07877 0.08219 0.08326 0.09144 0.09551 0.09722 0.11014 0.11194 0.12630 0.13210 0.13451 0.13727 0.15509 0.15803 0.15925 0.15983 0.15999 0.16001 0.16004 0.16011 0.16037 0.16048 0.16140 0.16223 0.16298 0.17389 0.17952 0.19312 0.21322 0.21937 0.21998 0.22562 0.23235 0.24091 0.24500 0.24650 0.24772 0.24987 0.25000 0.25038 0.25184 0.25283 0.26603 0.27267 0.28819 0.29541 0.30141 0.30699 0.31100 0.31504 0.31708 0.32333 0.32588 0.33304 0.33939 0.34016 0.34071 0.34114 0.34181 0.34183 0.34222 0.34234 0.34237 0.34270 0.34282 0.34297 0.34303 0.34352 0.34376 0.35282 0.35445 0.35658 0.36073 0.36130 0.36779 0.38816 0.39561 0.41673 0.42432 0.45020 0.45247 0.45261 0.46683 0.48247 0.50317 0.50574 0.51731 0.52945 0.55710 0.65343 0.85905 0.91924 0.92507</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.56737795D-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">0.00139729 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000075 0.00000048 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="276">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
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                     </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">0.000124 0.000020 0.006169 0.001397</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">-4.759019e-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="51">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 21 21 23 23 23 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 35 18 24 19 20 24 10 11 17 12 13 15 22 25 41 24 44 45 11 12 27 13 28 14 29 30 16 18 31 16 19 20 32 33 34 36 37 21 22 22 23 38 39 40 26 42 43 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4648 0.992 1.4918 1.404 1.2902 1.2888 1.2553 1.5084 1.5124 1.4862 1.5049 1.482 1.3736 1.3753 1.4817 1.0238 1.3826 1.0164 1.0155 1.5295 1.526 1.095 1.5324 1.096 1.5638 1.107 1.1012 1.5313 1.5287 1.1085 1.3918 1.4975 1.4321 1.1148 1.1037 1.1037 1.103 1.1 1.4494 1.5322 1.4109 1.515 1.11 1.1097 1.1019 1.5384 1.1048 1.1036 1.1059 1.1069 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">12 18 10 11 12 12 13 22 22 25 24 24 44 6 6 11 11 12 6 6 10 10 13 1 1 1 7 7 10 7 7 7 11 11 29 12 12 12 16 16 18 7 7 16 14 14 15 6 6 6 32 32 33 2 2 2 14 14 36 3 3 15 4 4 16 19 19 22 8 8 20 21 21 21 38 38 39 2 2 5 8 8 8 26 26 42 25 25 25 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">35 24 17 17 13 15 15 25 41 41 44 45 45 12 27 12 27 27 13 28 13 28 28 7 10 14 10 14 14 11 29 30 29 30 30 16 18 31 18 31 31 16 19 19 15 20 20 32 33 34 33 34 34 14 36 37 36 37 37 15 21 21 16 22 22 22 23 23 20 21 21 38 39 40 39 40 40 5 9 9 26 42 43 42 43 43 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">109.0389 115.3308 115.6404 116.1598 114.387 110.063 130.5286 129.9658 115.2772 114.7544 120.628 118.4218 120.8975 113.5889 120.1477 108.1708 123.0491 118.567 112.7885 119.2535 109.2353 121.5298 119.9912 111.1084 109.9857 108.0056 102.672 104.029 120.6429 102.4576 111.709 109.8007 111.2382 113.7177 107.9147 102.1935 114.9437 107.9505 114.8097 108.4962 108.0798 111.6643 124.5016 123.8248 109.4037 128.6527 121.3204 114.4096 108.4275 108.4259 108.4995 108.4456 108.495 105.8783 108.9349 109.2177 109.7746 112.6329 110.2559 119.7536 124.3171 115.9271 123.6385 120.6607 115.6599 120.7014 117.8429 121.4459 118.3772 119.3671 122.2411 112.3658 112.4167 108.7308 107.9075 107.5373 107.6687 125.1495 109.2348 125.6157 109.2558 109.8814 109.6496 111.1085 111.1536 105.7405 111.4726 111.5708 109.7732 108.5696 107.7787 107.5216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">35 35 35 24 24 24 18 18 17 17 17 17 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 25 25 41 41 22 22 22 41 41 41 44 44 45 45 12 12 27 27 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 28 28 28 1 1 1 7 7 7 10 10 10 12 12 18 18 31 31 12 12 12 16 16 16 31 31 31 7 7 19 19 7 7 16 16 14 14 15 15 3 3 15 15 4 4 16 16 19 19 23 23 19 19 19 22 22 22 8 8 8 42 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">12 12 12 18 18 18 24 24 10 10 11 11 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 22 22 22 22 25 25 25 25 25 25 24 24 24 24 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">7 10 14 14 36 37 5 9 12 27 13 28 32 33 34 32 33 34 1 10 14 1 10 14 11 29 30 11 29 30 16 19 16 19 20 21 20 21 26 42 43 26 42 43 2 5 2 5 13 28 13 28 1 7 14 1 7 14 1 7 14 7 29 30 7 29 30 7 29 30 16 18 31 16 18 31 16 18 31 15 20 15 20 15 20 2 36 37 2 36 37 2 36 37 14 20 14 20 3 21 3 21 4 22 4 22 22 23 22 23 8 21 8 21 8 20 8 20 38 39 40 38 39 40 46 47 48 46 47 48 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-61.5939 51.3988 -175.091 165.7205 -76.2811 44.1966 -0.8096 179.1975 -155.0196 -6.0365 154.2474 5.2927 -35.037 -156.2675 86.1232 33.4674 -87.7632 154.6275 99.2846 -18.252 -144.7399 -103.0243 139.4391 12.9512 17.234 -101.9263 138.3888 -134.7892 106.0505 -13.6344 -4.1973 176.8778 148.7467 -30.1782 2.0313 -179.3309 -178.5987 0.039 172.3308 -65.5297 50.2833 -7.0418 115.0976 -129.0894 -1.9106 178.0965 -179.2953 0.7119 -1.5315 145.1045 -146.0181 0.6179 -171.3456 -53.0153 61.9451 -107.1883 11.142 126.1024 39.1422 157.4725 -87.567 55.1424 174.6324 -63.2807 -8.9246 110.5654 -127.3477 -156.1567 -36.6667 85.4202 102.4645 -22.5623 -143.2568 -15.6695 -140.6963 98.6092 -129.9268 105.0464 -15.6481 14.186 -174.9095 139.3012 -49.7943 -99.6907 71.2138 -72.0298 170.5333 47.2689 169.8297 52.3928 -70.8715 48.5938 -68.8432 167.8925 -6.8579 -178.5489 172.0756 0.3846 1.0655 -178.4192 -177.7318 2.7835 2.8415 -174.8412 172.7898 -4.8929 179.6174 -1.5029 -0.9242 177.9555 7.5712 -171.0251 -174.6715 6.7321 177.6158 -3.8013 -1.2231 177.3598 -117.3344 120.7 1.5853 61.5365 -60.4291 -179.5438 -61.1954 60.3711 179.4586 177.4058 -61.0276 58.0598 59.9426 -178.4909</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.4420"
                                 y3="-0.2863"
                                 z3="1.6228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.7100"
                                 y3="2.0912"
                                 z3="-0.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.8767"
                                 y3="-2.8730"
                                 z3="1.3707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.5068"
                                 y3="1.8144"
                                 z3="-1.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.4992"
                                 y3="4.1599"
                                 z3="0.9562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.2714"
                                 y3="-2.3118"
                                 z3="-1.5443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.7111"
                                 y3="-1.6862"
                                 z3="0.8011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.0083"
                                 y3="0.9060"
                                 z3="-0.6920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.5064"
                                 y3="3.4622"
                                 z3="0.0779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7309"
                                 y3="-1.5349"
                                 z3="-0.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3530"
                                 y3="-2.9710"
                                 z3="-0.2478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7832"
                                 y3="-0.7264"
                                 z3="0.4406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1234"
                                 y3="-3.0756"
                                 z3="0.6084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0221"
                                 y3="0.4228"
                                 z3="-0.3049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5241"
                                 y3="-1.1439"
                                 z3="0.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.4271"
                                 y3="0.0392"
                                 z3="-0.0820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.2188"
                                 y3="-2.7707"
                                 z3="-2.5315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3466"
                                 y3="1.8174"
                                 z3="0.2296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.8104"
                                 y3="-1.7894"
                                 z3="0.8006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.6122"
                                 y3="0.7611"
                                 z3="-0.5529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.0375"
                                 y3="-1.0419"
                                 z3="0.3695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.9532"
                                 y3="0.1500"
                                 z3="-0.2598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.3291"
                                 y3="-1.7408"
                                 z3="0.7024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.1767"
                                 y3="3.3120"
                                 z3="0.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.2807"
                                 y3="2.2313"
                                 z3="-0.2053">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.5286"
                                 y3="2.7843"
                                 z3="-0.8663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7651"
                                 y3="-1.2267"
                                 z3="-0.3726">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.1068"
                                 y3="-3.7242"
                                 z3="-0.0789">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.3650"
                                 y3="-3.5260"
                                 z3="1.5761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.3570"
                                 y3="-3.6786"
                                 z3="0.1108">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.2404"
                                 y3="0.3813"
                                 z3="-1.3799">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.2151"
                                 y3="-2.9709"
                                 z3="-2.1201">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.8573"
                                 y3="-3.6897"
                                 z3="-3.0038">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.3311"
                                 y3="-2.0157"
                                 z3="-3.3162">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.6328"
                                 y3="-1.0768"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.7378"
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                                 z3="-0.2821">
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.1434"
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                                 z3="1.3054">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.2158"
                                 y3="-1.1451"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.4053"
                                 y3="-2.6801"
                                 z3="0.1445">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.3733"
                                 y3="-1.9684"
                                 z3="1.7731">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.8426"
                                 y3="0.3649"
                                 z3="-0.9040">
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                           <atom elementType="H"
                                 id="a42"
                                 x3="3.4556"
                                 y3="2.9214"
                                 z3="-0.4033">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.4314"
                                 y3="2.2050"
                                 z3="0.8804">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.0249"
                                 y3="2.7305"
                                 z3="-0.3963">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.0113"
                                 y3="4.3092"
                                 z3="0.3158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4001"
                                 y3="2.1559"
                                 z3="-0.6534">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.4085"
                                 y3="2.8328"
                                 z3="-1.9538">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.7400"
                                 y3="3.7938"
                                 z3="-0.4998">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.20569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,17,25,13,18,21,14,11,16,22,15,19,20,10,24,12,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6s10;s1s7s10;s7s11;s12;s7;s14s15;s6;s2s14;s3s15;s4s16;s19;s8s20s21;s21;s2s5s9;s8;s25;s10;s11;s13;s13;s14;s17;s17;s17;s1;s18;s18;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.4672 -159.9690 -155.8127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8021 4.9861 0.7427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">36.9491 -20.5527 -16.3964 12.8021 4.9861 0.7427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.0820 -59.7145 8.3278 -62.5866 55.4139 -26.5971 -26.5176 -20.0168 -34.0134 27.1926</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6327.9587 -4750.4751 -932.5953 -377.9597 12.1273 46.0967 -31.4836 -1.1200 4.6568 -1639.9999 -1440.1901 -968.1500 6.6990 18.7778 45.8231</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"
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                                 x3="-2.180854"
                                 y3="-0.225268"
                                 z3="1.84405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.774769"
                                 y3="2.080143"
                                 z3="-0.226097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
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                                 x3="1.907495"
                                 y3="-3.164045"
                                 z3="0.96685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.589952"
                                 y3="2.052149"
                                 z3="-0.868554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.009311"
                                 y3="3.915302"
                                 z3="1.241328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.362858"
                                 y3="-2.217695"
                                 z3="-1.393845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="4.143704"
                                 y3="0.915691"
                                 z3="-0.318019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-4.714933"
                                 y3="3.262379"
                                 z3="-0.232882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.819693"
                                 y3="-1.500032"
                                 z3="-0.148252">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 y3="-2.985814"
                                 z3="-0.094658">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.709813"
                                 y3="-0.716824"
                                 z3="0.547058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.104759"
                                 y3="-3.152783"
                                 z3="0.599596">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 z3="-0.183765">
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.598265"
                                 y3="-1.201317"
                                 z3="0.458808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.488829"
                                 y3="0.116317"
                                 z3="0.023986">
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                                 x3="-1.392766"
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.900315"
                                 y3="-1.927741"
                                 z3="0.598053">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="1.64566"
                                 y3="0.880122"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.091496"
                                 y3="-1.154539"
                                 z3="0.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.994412"
                                 y3="0.1932"
                                 z3="-0.097791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.434967"
                                 y3="-1.833092"
                                 z3="0.481212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.463297"
                                 y3="3.161806"
                                 z3="0.345892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.315437"
                                 y3="2.328407"
                                 z3="-0.730415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.80544"
                                 y3="2.702701"
                                 z3="-0.650508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.847782"
                                 y3="-1.131034"
                                 z3="-0.071968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.230671"
                                 y3="-3.757973"
                                 z3="0.014348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.218126"
                                 y3="-3.632721"
                                 z3="1.590695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.379225"
                                 y3="-3.743102"
                                 z3="0.018372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.218609"
                                 y3="0.386097"
                                 z3="-1.265395">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.41982"
                                 y3="-2.729993"
                                 z3="-1.965888">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.097718"
                                 y3="-3.351143"
                                 z3="-3.018395">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.522033"
                                 y3="-1.611096"
                                 z3="-3.052786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.570962"
                                 y3="-0.981196"
                                 z3="2.354326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.720151"
                                 y3="2.612244"
                                 z3="-0.152698">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.396867"
                                 y3="1.94874"
                                 z3="1.386362">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.056391"
                                 y3="-1.346831"
                                 z3="1.261905">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.023128"
                                 y3="-1.853166"
                                 z3="-0.459604">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.26685"
                                 y3="-2.876593"
                                 z3="0.792875">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.017436"
                                 y3="0.404164"
                                 z3="-0.166312">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.923573"
                                 y3="2.471458"
                                 z3="-1.753427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.705572"
                                 y3="2.980968"
                                 z3="-0.082241">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.994902"
                                 y3="2.626701"
                                 z3="-0.974934">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.330148"
                                 y3="4.010235"
                                 z3="0.072859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.19242"
                                 y3="2.605803"
                                 z3="0.380906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.420422"
                                 y3="2.069781"
                                 z3="-1.318648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.944371"
                                 y3="3.751046"
                                 z3="-0.965379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.20569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,17,25,13,18,21,14,11,16,22,15,19,20,10,24,12,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6s10;s1s7s10;s7s11;s12;s7;s14s15;s6;s2s14;s3s15;s4s16;s19;s8s20s21;s21;s2s5s9;s8;s25;s10;s11;s13;s13;s14;s17;s17;s17;s1;s18;s18;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.103681 6.402536 6.331279 6.899358 7.361952 7.629308 8.443522 7.339658 9.614937 11.023708 3.764692 3.062795 4.985565 4.094604 4.535529 1.800431 0.000000 5.262915 4.708909 6.931732 6.657524 7.017362 2.112755 4.753719 8.522155 5.755487 2.990307 3.430306 4.128286 4.643265 4.353250 5.429187 5.342050 1.103661 5.267448 6.544520 6.347822 7.432638 7.379128 8.709321 5.859612 9.074086 10.553746 3.036749 3.755168 5.563890 4.884127 3.534022 1.799805 1.791365 0.000000 0.991965 4.008980 5.171701 6.074648 5.040497 3.952344 2.651137 7.471703 5.412781 2.567870 3.166732 2.019328 3.153509 3.321280 3.699384 3.999668 5.061857 3.703116 4.896198 5.336627 6.023263 6.193987 7.301871 4.689833 8.239636 9.631419 2.745838 3.690691 3.073090 4.229481 4.098869 5.014061 5.895782 5.526135 0.000000 3.764589 2.123671 6.443867 2.482485 2.980188 5.250452 4.452563 5.153902 4.048134 4.617240 5.862663 3.542850 5.826612 2.166672 4.081104 2.778939 6.199409 1.103005 5.295463 2.937809 5.378645 4.433144 6.836526 2.841735 5.076561 6.545177 4.878598 6.849108 6.502844 6.366782 2.538166 6.746458 7.030436 5.839320 4.756415 0.000000 2.355934 2.125066 6.102079 3.743852 2.547229 5.101164 3.838568 5.888126 3.918821 4.034043 5.260683 2.812045 5.170094 2.200295 3.842366 2.961367 6.179462 1.100047 5.149751 3.655644 5.562190 4.956608 7.009411 2.612324 6.103713 7.522667 4.197466 6.149133 5.588060 5.941722 3.083089 6.501258 7.098136 6.074109 3.301512 1.807453 0.000000 7.346735 8.676714 3.647583 5.301709 9.630473 7.928220 5.728956 2.906572 10.906785 8.002793 7.812284 6.832966 6.454447 6.473137 4.532220 4.953369 9.305265 7.267049 3.277037 4.375400 2.192522 2.910709 1.110000 9.682559 4.245672 4.540606 9.006113 8.720401 6.686027 6.069136 6.983259 10.105956 9.424846 9.606027 7.713856 7.144495 7.247125 0.000000 7.736552 8.736856 3.668834 5.215881 10.034364 7.453756 5.777808 2.908608 11.002274 7.856938 7.577755 6.901966 6.353103 6.447883 4.565939 4.967151 8.687485 7.449951 3.297903 4.346672 2.192934 2.904171 1.109717 9.890307 4.249672 4.626486 8.908691 8.483992 6.806159 5.743322 6.680036 9.602447 8.645201 8.933251 8.145473 7.281437 7.686248 1.794735 0.000000 7.050347 8.671329 2.383160 5.849669 9.963607 7.012056 5.026820 3.953564 10.927561 7.280092 6.786629 6.359680 5.382177 6.302336 4.046809 4.880794 8.332833 7.396268 2.557102 4.717710 2.140500 3.440351 1.101949 9.819227 5.423541 5.964825 8.345190 7.589187 5.594034 4.789229 6.706109 9.115399 8.305892 8.778229 7.265420 7.476070 7.464165 1.784246 1.785515 0.000000 7.500209 7.970631 4.867022 3.867382 8.873456 7.927782 6.112104 1.023759 10.143610 8.065164 8.210860 6.857215 7.121781 6.006025 4.743144 4.541734 9.197622 6.588922 3.967175 3.409405 2.522709 2.035148 2.400807 8.932512 2.124553 2.477633 8.997657 9.240524 7.633201 6.808662 6.332185 10.105603 9.385757 9.236641 8.115210 6.147821 6.777890 2.259935 2.276310 3.499541 0.000000 7.581438 6.881400 6.574448 2.530733 7.688832 7.850903 6.687109 2.128207 8.806895 7.988802 8.561022 6.869674 7.902717 5.534099 5.425950 4.528063 8.889493 5.728435 5.382934 3.119574 4.253343 2.965625 4.876913 7.710355 1.104796 2.193474 8.729216 9.649562 8.653394 7.763639 5.570363 9.834248 9.208765 8.590264 8.424574 4.913891 6.199886 4.995481 4.646005 5.933224 2.826512 0.000000 6.974278 6.544234 6.488055 2.440664 6.907566 8.097669 6.470862 2.124364 8.426552 7.915984 8.580467 6.587570 7.824774 5.327803 5.238282 4.308706 9.281436 5.233705 5.274199 2.953123 4.199052 2.877089 4.901497 7.183918 1.103586 2.193127 8.600106 9.671304 8.413228 7.868215 5.690410 10.108669 9.746866 9.063634 7.812201 4.441615 5.408990 4.728772 5.024660 5.949108 2.892746 1.760679 0.000000 4.898904 2.405924 9.216634 6.610728 3.242666 5.529133 6.409844 9.320580 1.016421 4.737601 6.220760 4.928228 7.142464 4.622007 6.927688 6.113197 5.545097 3.894321 8.411970 6.896120 9.018553 8.397645 10.532452 2.092065 9.318325 10.805481 4.031352 6.697406 7.747699 7.928777 4.400575 5.477853 6.596185 4.944262 5.475069 4.353135 4.356742 11.037250 10.986159 10.917484 10.287879 8.953734 8.753322 0.000000 5.567284 3.216300 10.230004 7.253147 2.600118 7.052881 7.463598 9.974109 1.015507 6.059234 7.563533 5.973004 8.333078 5.612882 7.902868 7.001820 7.217269 4.492249 9.370964 7.656778 9.882024 9.159540 11.387216 2.068698 9.824007 11.235401 5.352665 8.047129 8.810637 9.199393 5.641812 7.100412 8.290324 6.681190 6.142685 4.822585 4.630955 11.747007 11.910219 11.834238 10.960541 9.556909 9.095476 1.767605 0.000000 8.959212 9.003070 7.210759 4.801083 9.334183 9.980414 8.105088 2.746309 10.944322 9.917463 10.313449 8.573958 9.298278 7.515003 6.767185 6.233449 11.232331 7.622456 6.246786 4.915714 4.874544 4.034484 4.775196 9.671775 2.198874 1.105874 10.722626 11.376583 9.762119 9.144755 7.909536 12.107757 11.547602 11.132973 9.672529 6.933139 7.683746 4.205952 4.685733 5.825307 2.554848 3.117866 2.557278 11.269202 11.611929 0.000000 9.447321 9.259877 7.278939 4.851427 9.943807 9.774156 8.277001 2.741647 11.251547 9.974624 10.292225 8.794701 9.358590 7.665530 6.910640 6.387682 10.902001 7.979876 6.331295 5.017990 4.911716 4.092627 4.734338 10.082218 2.200879 1.106888 10.827532 11.352674 9.966455 9.045023 7.822559 11.872978 11.084699 10.742835 10.180579 7.255445 8.272952 4.493671 4.252046 5.793360 2.463844 2.566054 3.119195 11.434069 11.990728 1.796604 0.000000 9.472235 8.908527 8.237011 4.675103 9.223066 10.238140 8.739980 3.420630 10.695611 10.249406 10.806808 8.990876 9.990107 7.712809 7.425298 6.629708 11.348016 7.680594 7.144741 5.207481 5.816005 4.702471 5.962678 9.516871 2.175439 1.103391 10.978121 11.896496 10.599759 9.854840 7.919670 12.264637 11.679697 11.078025 10.292009 6.809784 7.916613 5.633618 5.701901 7.059117 3.563612 2.518330 2.526890 10.996905 11.325188 1.784823 1.782716 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2482788 0.1464781 0.1030300</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= 292 293 293 293 293 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 16814 LenP2D= 51644.</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= 304 RedAO= T EigKep= 1.29D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 290 291 291 291 291 MxSgAt= 48 MxSgA2= 48.</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">-1253.93377967429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.09744799689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163668322597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20128803748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103840040591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1251.97363677944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.227651258038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.09661087857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.122974099132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.13703108008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040420201504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.45746100123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320429921152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.46242085379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004959852563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47119760989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008776756099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47221319555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001015585660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47225009188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036896331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47226848616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018394274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250050879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232022630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250333940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002830615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47248993037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013409034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250598475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016054380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250684861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000863862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250686125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250686214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250686232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47250686234</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">-1254.47250686227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000074</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">-1254.47250686</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.250724211105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.884207678917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.903345580159e+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">IVT=      299542 IEndB=      299542 NGot=   402653184 MDV=   402463003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402463003 LenY=   402370146</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">Fock matrices will be formed incrementally for  20 cycles.</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">-9.47036121e-01 -1.54672540e+00 -5.53338751e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 7 7 7 7 6 6 6 6 6 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">-0.006763128 0.024986223 0.004290457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034080293 -0.012888462 -0.016164213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004561803 -0.062774339 0.034356001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004231706 0.059936498 -0.039525104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027633422 0.030999265 0.021816728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041087609 0.002026888 -0.015126141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004970602 -0.006926315 0.004322480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015519128 -0.018299247 -0.014618235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016306037 -0.005424391 -0.007308142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031595463 0.008625772 0.009917261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011172182 -0.023024387 0.021841443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020776353 0.008109538 -0.026196412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008619757 -0.010304682 -0.000909794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000577808 0.006257821 0.010097188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004682262 -0.027912259 0.008485828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010164152 0.045722982 -0.019755472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006719954 0.004949133 -0.013282967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029825833 -0.002734067 0.004220555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015538897 0.052731594 -0.033192032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020333273 -0.045228462 0.039479954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001830486 -0.039541990 0.015059356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020194301 0.022422335 -0.004241680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118606 0.003171544 -0.000634464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023695944 -0.005403127 -0.008221166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001647473 0.023415990 0.000932274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004631477 0.002962373 -0.003265319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011913927 0.004623403 0.001322345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010665495 -0.009113126 -0.001735834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001827655 -0.008480100 0.004542978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007544314 -0.000927238 0.001925141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003879097 0.000430815 -0.004647179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012746681 -0.003191355 0.004199255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003884695 -0.004693916 -0.001066188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000348972 0.004533093 -0.004649806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004603895 -0.011748406 0.012443062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007545162 0.001612201 -0.002313220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923380 -0.001210491 0.004768422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005306270 0.005399113 -0.002532990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001267371 -0.007321955 -0.000128441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843960 -0.005213227 0.004701928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008677550 -0.001686597 0.001449862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007246935 -0.001316871 -0.001506458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000961986 0.001287552 0.011409766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001418837 -0.004114620 -0.001190365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005571690 0.003124944 0.002918206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007615517 -0.003683824 0.001680241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468796 0.000791727 -0.005926765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001916365 0.005042649 0.001957654</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062774339</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016746264</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">-1254.52697055213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52700905218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038500055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52699407881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014973372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52701165757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017578760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52723728099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225623417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724032776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003046776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52723012206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010205705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724135387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011231812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724215509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000801221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724220652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724221025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724221046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724221060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724221057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1254.52724221</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">1.248752607260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.815645873671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.870539534535e+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">IVT=      299542 IEndB=      299542 NGot=   402653184 MDV=   402463003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402463003 LenY=   402370146</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">Fock matrices will be formed incrementally for  20 cycles.</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="304">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="304">-18.784367 -18.775327 -18.737016 -18.733931 -18.730938 -14.042279 -14.040048 -14.021499 -14.017228 -10.035811 -10.006399 -9.978738 -9.973612 -9.963930 -9.958136 -9.954954 -9.949657 -9.948682 -9.935267 -9.933601 -9.930507 -9.918719 -9.903402 -9.903379 -9.900560 -9.888938 -0.990980 -0.963600 -0.929245 -0.923756 -0.913126 -0.910702 -0.876048 -0.870880 -0.826670 -0.764473 -0.736781 -0.714842 -0.690695 -0.676939 -0.669613 -0.636904 -0.622150 -0.599218 -0.582303 -0.571576 -0.554092 -0.546672 -0.531419 -0.523875 -0.501019 -0.496559 -0.491664 -0.473510 -0.462917 -0.455437 -0.445840 -0.435843 -0.421977 -0.418432 -0.415658 -0.405543 -0.399229 -0.396005 -0.387223 -0.383296 -0.374193 -0.371229 -0.365890 -0.361519 -0.355536 -0.353454 -0.350740 -0.347326 -0.345982 -0.337110 -0.336847 -0.331216 -0.327589 -0.316558 -0.312863 -0.312030 -0.305848 -0.292970 -0.286072 -0.281646 -0.271926 -0.246118 -0.232656 -0.225466 -0.213607 -0.203977 -0.194669 -0.192481 -0.191577 -0.171506 -0.119711 -0.018446 -0.001056 0.007475 0.024369 0.037711 0.050631 0.051719 0.063621 0.078244 0.082314 0.085904 0.087890 0.090335 0.096644 0.106610 0.108871 0.112384 0.113211 0.118179 0.122543 0.126116 0.134312 0.140139 0.144853 0.148548 0.153965 0.156997 0.160423 0.162362 0.172782 0.173704 0.174716 0.177216 0.190378 0.191565 0.195160 0.196746 0.200094 0.202716 0.212664 0.216095 0.220969 0.230737 0.243037 0.245199 0.248115 0.254303 0.256712 0.259798 0.260553 0.265428 0.266987 0.272147 0.274504 0.278945 0.280984 0.287000 0.291094 0.294908 0.302084 0.304246 0.317069 0.325247 0.330975 0.333886 0.339455 0.346730 0.352922 0.354890 0.368389 0.371342 0.375454 0.380143 0.387185 0.391007 0.398106 0.413715 0.418212 0.423845 0.425163 0.431134 0.439183 0.446288 0.455149 0.459026 0.466248 0.470842 0.479792 0.489899 0.494077 0.501136 0.506162 0.511899 0.520681 0.528676 0.536555 0.547872 0.553759 0.568092 0.578860 0.581213 0.599103 0.604802 0.608777 0.610964 0.614642 0.626661 0.638450 0.646433 0.678272 0.685519 0.687666 0.722233 0.731284 0.743676 0.759317 0.772384 0.790264 0.799624 0.812109 0.822248 0.838381 0.846817 0.855229 0.865512 0.868233 0.873898 0.883235 0.890809 0.895979 0.911538 0.916610 0.918553 0.922798 0.944460 0.947527 0.961105 0.972240 0.981762 0.992500 1.008062 1.024472 1.035539 1.045126 1.058871 1.064099 1.067708 1.069755 1.078998 1.085525 1.093000 1.101672 1.106862 1.112260 1.124591 1.133031 1.154053 1.162747 1.174228 1.188524 1.194808 1.208378 1.217703 1.239484 1.253741 1.272789 1.306535 1.317698 1.351174 1.387105 1.418815 1.428023 1.452159 1.484661 1.494076 1.638674 1.660224 1.696932 1.760980 1.784406 1.823906 22.322508 22.366540 22.460156 22.525418 22.537111 22.551402 22.568062 22.591652 22.604867 22.613005 22.626980 22.642237 22.655943 22.664867 22.709923 22.760365 22.808288 31.448274 31.488220 31.509308 31.576250 41.528317 41.541932 41.556293 41.566691 41.594151</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">29.116246 29.116676 29.117230 29.117630 29.117859 22.044203 22.045636 22.048587 22.046310 15.960473 15.959800 15.954682 15.954703 15.954856 15.951832 15.956591 15.954747 15.957581 15.959056 15.957963 15.957666 15.955394 15.950629 15.953916 15.956618 15.955926 2.423339 2.179968 2.486776 2.504921 2.003745 2.763558 2.005016 1.968998 2.076178 1.604962 1.552903 1.671792 1.548059 1.600750 1.600962 1.705851 1.629027 1.720531 1.598044 1.475999 1.543649 1.500229 1.634021 1.664683 1.447444 1.541919 1.545288 1.343932 1.534204 1.429300 1.723450 1.366510 0.981350 1.589665 1.362835 1.271248 1.369429 1.250674 1.382881 1.196277 1.621078 1.864891 1.508562 1.467163 1.694197 1.774495 1.363968 1.448660 1.394146 1.425656 1.367845 1.537750 1.388815 1.514332 1.753477 1.869311 1.599458 1.801423 1.902483 1.533560 1.766074 2.267217 2.293773 1.959084 2.442381 1.794712 2.275465 2.386236 1.878998 1.657918 2.046135 1.631945 2.058208 2.408904 1.651013 1.663370 1.750453 1.323810 1.619067 1.487635 1.441114 1.239774 1.744963 1.659019 1.677297 1.548809 1.628220 1.458054 1.241282 1.472397 1.339300 1.703128 1.755922 1.366969 1.533977 2.011072 1.407637 1.266643 1.370689 1.228626 1.636817 1.542268 1.577189 1.460023 1.389798 1.394013 1.598366 1.546174 1.342615 1.567805 1.466798 1.746639 1.439528 1.966261 1.295345 1.673743 1.852485 1.365913 1.873583 1.810447 1.471088 1.541958 1.391461 1.406939 1.649891 1.348991 1.810195 1.789864 1.832745 2.010202 1.943175 1.839628 1.950726 1.663079 1.768284 2.249966 2.287835 1.764212 1.986208 2.123485 2.050431 2.087054 1.811723 2.011861 2.251565 1.876787 2.110349 2.247001 2.157434 2.280918 1.931098 2.024913 1.737965 2.277497 2.354990 2.470031 2.473284 2.439921 2.124481 2.772681 2.400930 2.117842 2.351442 2.093101 2.539160 1.893625 2.424488 2.106555 2.135463 1.998740 1.913122 2.850763 2.233369 2.331319 2.855286 2.041698 2.290609 2.181493 2.082145 2.120728 2.264847 2.261153 2.261343 2.372829 2.254656 2.553751 2.580048 2.677675 2.478805 2.647440 2.654811 2.822307 2.677133 2.764566 2.604306 2.783726 2.842296 2.844222 2.996450 2.839713 2.864448 2.814753 2.754140 2.780320 2.959852 2.923459 2.934090 2.784672 2.714744 2.851480 2.788525 2.687941 2.767512 2.748829 2.647862 2.551413 2.590735 2.711927 2.714757 2.737373 2.680136 2.709697 2.734184 2.810752 2.845492 2.831822 2.853383 2.868196 2.970580 2.707106 2.783763 2.793379 2.840202 2.880755 2.907516 2.909263 2.945936 3.185215 3.166829 3.262508 2.809470 3.323121 3.432760 3.753421 3.697823 3.643680 4.115466 5.022014 5.171402 5.154949 5.133062 5.175144 57.415878 57.395717 57.416146 57.406792 57.395336 57.413762 57.405575 57.399068 57.404106 57.394507 57.388372 57.393973 57.386490 57.394198 57.397613 57.396932 57.389090 80.074444 80.073504 80.070906 80.071000 105.848666 105.846614 105.843325 105.844480 105.840173</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.248752607260D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16083.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T10:39:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O N N N N C C C C C 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="48">-0.395618 -0.259298 -0.174968 -0.176296 -0.265488 -0.117233 -0.205650 -0.341870 -0.623310 -0.307838 -0.196999 0.195707 -0.436169 -0.241462 0.105810 0.140008 -0.649864 -0.328918 -0.052529 -0.168335 0.269026 0.124859 -0.793309 0.278585 -0.359506 -0.708537 0.299392 0.269367 0.228532 0.256043 0.292940 0.191266 0.241857 0.246592 0.348020 0.274829 0.250100 0.191340 0.249421 0.256890 0.281967 0.272206 0.209944 0.321771 0.336232 0.200751 0.240093 0.229648</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.04228 -14.04005 -14.02150 -14.01723 -10.03581 -10.00640 -9.97874 -9.97361 -9.96393 -9.95814 -9.95495 -9.94966 -9.94868 -9.93527 -9.93360 -9.93051 -9.91872 -9.90340 -9.90338 -9.90056 -9.88894 -0.99098 -0.96360 -0.92924 -0.92376 -0.91313 -0.91070 -0.87605 -0.87088 -0.82667 -0.76447 -0.73678 -0.71484 -0.69069 -0.67694 -0.66961 -0.63690 -0.62215 -0.59922 -0.58230 -0.57158 -0.55409 -0.54667 -0.53142 -0.52387 -0.50102 -0.49656 -0.49166 -0.47351 -0.46292 -0.45544 -0.44584 -0.43584 -0.42198 -0.41843 -0.41566 -0.40554 -0.39923 -0.39601 -0.38722 -0.38330 -0.37419 -0.37123 -0.36589 -0.36152 -0.35554 -0.35345 -0.35074 -0.34733 -0.34598 -0.33711 -0.33685 -0.33122 -0.32759 -0.31656 -0.31286 -0.31203 -0.30585 -0.29297 -0.28607 -0.28165 -0.27193 -0.24612 -0.23266 -0.22547 -0.21361 -0.20398 -0.19467 -0.19248 -0.19158 -0.17151</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.11971 -0.01845 -0.00106 0.00748 0.02437 0.03771 0.05063 0.05172 0.06362 0.07824 0.08231 0.08590 0.08789 0.09033 0.09664 0.10661 0.10887 0.11238 0.11321 0.11818 0.12254 0.12612 0.13431 0.14014 0.14485 0.14855 0.15396 0.15700 0.16042 0.16236 0.17278 0.17370 0.17472 0.17722 0.19038 0.19156 0.19516 0.19675 0.20009 0.20272 0.21266 0.21610 0.22097 0.23074 0.24304 0.24520 0.24811 0.25430 0.25671 0.25980 0.26055 0.26543 0.26699 0.27215 0.27450 0.27895 0.28098 0.28700 0.29109 0.29491 0.30208 0.30425 0.31707 0.32525 0.33098 0.33389 0.33946 0.34673 0.35292 0.35489 0.36839 0.37134 0.37545 0.38014 0.38718 0.39101 0.39811 0.41372 0.41821 0.42385 0.42516 0.43113 0.43918 0.44629 0.45515 0.45903 0.46625 0.47084 0.47979 0.48990 0.49408 0.50114 0.50616 0.51190 0.52068 0.52868 0.53655 0.54787 0.55376 0.56809 0.57886 0.58121 0.59910 0.60480 0.60878 0.61096 0.61464 0.62666 0.63845 0.64643 0.67827 0.68552 0.68767 0.72223 0.73128 0.74368 0.75932 0.77238 0.79026 0.79962 0.81211 0.82225 0.83838 0.84682 0.85523 0.86551 0.86823 0.87390 0.88324 0.89081 0.89598 0.91154 0.91661 0.91855 0.92280 0.94446 0.94753 0.96111 0.97224 0.98176 0.99250 1.00806 1.02447 1.03554 1.04513 1.05887 1.06410 1.06771 1.06975 1.07900 1.08553 1.09300 1.10167 1.10686 1.11226 1.12459 1.13303 1.15405 1.16275 1.17423 1.18852 1.19481 1.20838 1.21770 1.23948 1.25374 1.27279 1.30654 1.31770 1.35117 1.38711 1.41881 1.42802 1.45216 1.48466 1.49408 1.63867 1.66022 1.69693 1.76098 1.78441 1.82391 22.32251 22.36654 22.46016 22.52542 22.53711 22.55140 22.56806 22.59165 22.60487 22.61301 22.62698 22.64224 22.65594 22.66487 22.70992 22.76036 22.80829 31.44827 31.48822 31.50931 31.57625 41.52832 41.54193 41.55629 41.56669 41.59415</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="304">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="304">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="304">-18.78437 -18.77533 -18.73702 -18.73393 -18.73094 -14.04228 -14.04005 -14.02150 -14.01723 -10.03581 -10.00640 -9.97874 -9.97361 -9.96393 -9.95814 -9.95495 -9.94966 -9.94868 -9.93527 -9.93360 -9.93051 -9.91872 -9.90340 -9.90338 -9.90056 -9.88894 -0.99098 -0.96360 -0.92924 -0.92376 -0.91313 -0.91070 -0.87605 -0.87088 -0.82667 -0.76447 -0.73678 -0.71484 -0.69069 -0.67694 -0.66961 -0.63690 -0.62215 -0.59922 -0.58230 -0.57158 -0.55409 -0.54667 -0.53142 -0.52387 -0.50102 -0.49656 -0.49166 -0.47351 -0.46292 -0.45544 -0.44584 -0.43584 -0.42198 -0.41843 -0.41566 -0.40554 -0.39923 -0.39601 -0.38722 -0.38330 -0.37419 -0.37123 -0.36589 -0.36152 -0.35554 -0.35345 -0.35074 -0.34733 -0.34598 -0.33711 -0.33685 -0.33122 -0.32759 -0.31656 -0.31286 -0.31203 -0.30585 -0.29297 -0.28607 -0.28165 -0.27193 -0.24612 -0.23266 -0.22547 -0.21361 -0.20398 -0.19467 -0.19248 -0.19158 -0.17151 -0.11971 -0.01845 -0.00106 0.00748 0.02437 0.03771 0.05063 0.05172 0.06362 0.07824 0.08231 0.08590 0.08789 0.09033 0.09664 0.10661 0.10887 0.11238 0.11321 0.11818 0.12254 0.12612 0.13431 0.14014 0.14485 0.14855 0.15396 0.15700 0.16042 0.16236 0.17278 0.17370 0.17472 0.17722 0.19038 0.19156 0.19516 0.19675 0.20009 0.20272 0.21266 0.21610 0.22097 0.23074 0.24304 0.24520 0.24811 0.25430 0.25671 0.25980 0.26055 0.26543 0.26699 0.27215 0.27450 0.27895 0.28098 0.28700 0.29109 0.29491 0.30208 0.30425 0.31707 0.32525 0.33098 0.33389 0.33946 0.34673 0.35292 0.35489 0.36839 0.37134 0.37545 0.38014 0.38718 0.39101 0.39811 0.41372 0.41821 0.42385 0.42516 0.43113 0.43918 0.44629 0.45515 0.45903 0.46625 0.47084 0.47979 0.48990 0.49408 0.50114 0.50616 0.51190 0.52068 0.52868 0.53655 0.54787 0.55376 0.56809 0.57886 0.58121 0.59910 0.60480 0.60878 0.61096 0.61464 0.62666 0.63845 0.64643 0.67827 0.68552 0.68767 0.72223 0.73128 0.74368 0.75932 0.77238 0.79026 0.79962 0.81211 0.82225 0.83838 0.84682 0.85523 0.86551 0.86823 0.87390 0.88324 0.89081 0.89598 0.91154 0.91661 0.91855 0.92280 0.94446 0.94753 0.96111 0.97224 0.98176 0.99250 1.00806 1.02447 1.03554 1.04513 1.05887 1.06410 1.06771 1.06975 1.07900 1.08553 1.09300 1.10167 1.10686 1.11226 1.12459 1.13303 1.15405 1.16275 1.17423 1.18852 1.19481 1.20838 1.21770 1.23948 1.25374 1.27279 1.30654 1.31770 1.35117 1.38711 1.41881 1.42802 1.45216 1.48466 1.49408 1.63867 1.66022 1.69693 1.76098 1.78441 1.82391 22.32251 22.36654 22.46016 22.52542 22.53711 22.55140 22.56806 22.59165 22.60487 22.61301 22.62698 22.64224 22.65594 22.66487 22.70992 22.76036 22.80829 31.44827 31.48822 31.50931 31.57625 41.52832 41.54193 41.55629 41.56669 41.59415</array>
                        <matrix cols="304"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        </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="304">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="304">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="304">1.13237 0.85936 0.94633 0.93020 1.27166 1.13488 1.02969 0.45996 0.36227 0.28828 1.13236 0.85937 0.94667 0.88945 1.04393 1.15143 1.23102 0.26205 0.35185 0.43735 1.13253 0.85917 0.97170 0.87859 1.33672 1.02838 0.99561 0.44234 0.23938 0.36828 1.13252 0.85917 0.97036 0.88469 1.34168 1.02536 0.99750 0.43524 0.24737 0.35356 1.13252 0.85920 0.97424 0.84875 1.22617 1.10981 1.04741 0.41437 0.35604 0.31337 1.15984 0.83030 0.87239 0.85205 1.10424 0.93363 0.85612 0.31697 0.19428 0.02661 1.15923 0.83089 0.82131 0.75565 0.95849 0.94442 1.16073 0.07764 0.07457 0.41780 1.15915 0.83112 0.82157 0.75599 0.98014 0.98531 1.13508 0.15064 0.14662 0.43191 1.15907 0.83139 0.82244 0.70964 0.98829 1.07832 1.08994 0.23816 0.34206 0.36487 1.17431 0.81402 0.74504 0.58146 0.93742 0.85366 0.82774 0.22771 0.06136 0.08566 1.17434 0.81411 0.74720 0.55670 0.90855 0.87563 0.81847 0.10528 0.11111 0.06851 1.17456 0.81369 0.75197 0.52938 0.84155 0.85660 0.76890 0.00285 0.04388 0.00439 1.17431 0.81417 0.73788 0.64260 0.89523 0.79601 0.95006 0.09498 0.08539 0.21242 1.17426 0.81392 0.72403 0.60783 0.85512 0.86283 0.93267 0.03535 0.01650 0.17935 1.17442 0.81366 0.76896 0.38608 0.87014 0.92877 0.76694 -0.01330 -0.02374 0.14212 1.17422 0.81380 0.73800 0.45528 0.88747 0.89819 0.85520 -0.08646 -0.10013 0.20453 1.17430 0.81435 0.73937 0.69657 0.85554 0.95144 0.87013 0.16181 0.23249 0.12974 1.17440 0.81409 0.74563 0.66152 0.70559 0.91260 0.96889 0.03121 0.11851 0.19179 1.17450 0.81371 0.77953 0.35539 0.92057 0.84707 0.74369 0.21328 0.09082 0.18926 1.17451 0.81367 0.77704 0.39685 0.91817 0.83690 0.75316 0.25809 0.10391 0.17590 1.17424 0.81397 0.73618 0.43410 0.88778 0.87864 0.85943 -0.08021 -0.15635 0.23296 1.17445 0.81375 0.76303 0.42411 0.85685 0.91233 0.77235 -0.01700 -0.11343 0.15158 1.17417 0.81432 0.71752 0.74531 0.87945 0.94334 0.91410 0.18367 0.28939 0.20398 1.17456 0.81440 0.80350 0.12642 0.83394 0.80335 0.81809 0.07800 0.13101 0.11465 1.17432 0.81429 0.73719 0.60678 0.91011 0.76542 0.95559 0.04595 0.06778 0.21265 1.17422 0.81434 0.72182 0.70643 0.86552 0.92629 0.92400 0.13024 0.25069 0.21877 0.51034 0.19966 0.51217 0.22975 0.51183 0.26255 0.50558 0.22284 0.50729 0.20610 0.51081 0.29876 0.51116 0.24651 0.51116 0.24615 0.48668 0.16834 0.50911 0.22102 0.50733 0.22083 0.50750 0.27428 0.50761 0.27423 0.50348 0.20141 0.49688 0.16718 0.51046 0.24362 0.51005 0.24061 0.48934 0.18435 0.48894 0.17456 0.50924 0.26730 0.50957 0.27484 0.50837 0.25341</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O N N N N C C C C C 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="48">-0.415008 -0.305460 -0.252690 -0.247448 -0.281885 -0.146417 -0.200723 -0.397519 -0.624187 -0.308387 -0.179912 0.212229 -0.403056 -0.201864 0.185966 0.159905 -0.625754 -0.324233 -0.127842 -0.208209 0.219250 0.261975 -0.865242 0.302090 -0.290064 -0.732328 0.289996 0.258080 0.225616 0.271584 0.286615 0.190430 0.242325 0.242693 0.344975 0.269868 0.271831 0.218216 0.218162 0.295116 0.335941 0.245919 0.249334 0.326312 0.336509 0.223468 0.215592 0.238227</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">-8.88897553e-01 -1.10004198e+00 -1.00351370e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2594 -2.7960 -2.5507</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4078</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.3360 -163.2949 -154.6935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.2690 5.8997 -5.7123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">41.1055 -24.8535 -16.2520 21.2690 5.8997 -5.7123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.9725 -30.6049 -7.5902 -56.6645 64.2850 -52.3939 -20.1296 -19.6736 -43.8225 35.6442</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6675.1531 -4711.6636 -846.8332 -197.4673 108.1375 207.2677 -65.3490 18.3112 0.8614 -1786.1993 -1496.0174 -947.6369 -91.2921 63.0117 79.3712</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">-1254.5272422</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.684E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.838E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">30.5609222,-18.4779369,-12.0829853,15.8129924,4.3862518,-4.2469683</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H22N4O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8888976 -1.100042 -1.0035137</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="-2.18085443"
                        y3="-0.22526794"
                        z3="1.84404964">
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                  <bond atomRefs2="a2 a24" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
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                  <bond atomRefs2="a8 a41" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
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                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.20569999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100057</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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H22N4O5)]</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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                        z3="-0.2261"/>
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                        id="a3"
                        x3="1.9075"
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                        z3="0.96685"/>
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                        x3="1.58995"
                        y3="2.05215"
                        z3="-0.86855"/>
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                        id="a5"
                        x3="-3.00931"
                        y3="3.9153"
                        z3="1.24133"/>
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                        x3="-2.36286"
                        y3="-2.21769"
                        z3="-1.39385"/>
                  <atom elementType="N"
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                        x3="-0.63229"
                        y3="-1.75326"
                        z3="0.71909"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.1437"
                        y3="0.91569"
                        z3="-0.31802"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.71493"
                        y3="3.26238"
                        z3="-0.23288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.81969"
                        y3="-1.50003"
                        z3="-0.14825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46061"
                        y3="-2.98581"
                        z3="-0.09466"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.70981"
                        y3="-0.71682"
                        z3="0.54706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.10476"
                        y3="-3.15278"
                        z3="0.5996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.98828"
                        y3="0.46245"
                        z3="-0.18377"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.59827"
                        y3="-1.20132"
                        z3="0.45881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.48883"
                        y3="0.11632"
                        z3="0.02399"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42039"
                        y3="-2.4955"
                        z3="-2.40044"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.39277"
                        y3="1.85845"
                        z3="0.29003"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.90032"
                        y3="-1.92774"
                        z3="0.59805"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.64566"
                        y3="0.88012"
                        z3="-0.3355"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0915"
                        y3="-1.15454"
                        z3="0.3083"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.99441"
                        y3="0.1932"
                        z3="-0.09779"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.43497"
                        y3="-1.83309"
                        z3="0.48121"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.4633"
                        y3="3.16181"
                        z3="0.34589"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.31544"
                        y3="2.32841"
                        z3="-0.73042"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.80544"
                        y3="2.7027"
                        z3="-0.65051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84778"
                        y3="-1.13103"
                        z3="-0.07197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.23067"
                        y3="-3.75797"
                        z3="0.01435"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.21813"
                        y3="-3.63272"
                        z3="1.5907"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.37923"
                        y3="-3.7431"
                        z3="0.01837"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.21861"
                        y3="0.3861"
                        z3="-1.2654"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.41982"
                        y3="-2.72999"
                        z3="-1.96589"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.09772"
                        y3="-3.35114"
                        z3="-3.01839"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.52203"
                        y3="-1.6111"
                        z3="-3.05279"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.57096"
                        y3="-0.9812"
                        z3="2.35433"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.72015"
                        y3="2.61224"
                        z3="-0.1527"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.39687"
                        y3="1.94874"
                        z3="1.38636"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.05639"
                        y3="-1.34683"
                        z3="1.26191"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.02313"
                        y3="-1.85317"
                        z3="-0.4596"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.26685"
                        y3="-2.87659"
                        z3="0.79288"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.01744"
                        y3="0.40416"
                        z3="-0.16631"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.92357"
                        y3="2.47146"
                        z3="-1.75343"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.70557"
                        y3="2.98097"
                        z3="-0.08224"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.9949"
                        y3="2.6267"
                        z3="-0.97493"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.33015"
                        y3="4.01023"
                        z3="0.07286"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.19242"
                        y3="2.6058"
                        z3="0.38091"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.42042"
                        y3="2.06978"
                        z3="-1.31865"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.94437"
                        y3="3.75105"
                        z3="-0.96538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.20569999999975</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/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,17,25,13,18,21,14,11,16,22,15,19,20,10,24,12,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6s10;s1s7s10;s7s11;s12;s7;s14s15;s6;s2s14;s3s15;s4s16;s19;s8s20s21;s21;s2s5s9;s8;s25;s10;s11;s13;s13;s14;s17;s17;s17;s1;s18;s18;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/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-963.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=000100057-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">000100057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 14 14 14 14 12 12 12 12 12 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="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="48">0 0 0 0 0 2 2 2 2 0 0 0 0 0 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="48">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 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">0.000152 0.000039 0.115487 0.024878</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">-3.094962e-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">2441.8264427946</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">712</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-2.180854"
                                 y3="-0.225268"
                                 z3="1.84405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.774769"
                                 y3="2.080143"
                                 z3="-0.226097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.907495"
                                 y3="-3.164045"
                                 z3="0.96685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.589952"
                                 y3="2.052149"
                                 z3="-0.868554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.009311"
                                 y3="3.915302"
                                 z3="1.241328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.362858"
                                 y3="-2.217695"
                                 z3="-1.393845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.632291"
                                 y3="-1.753256"
                                 z3="0.719087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.143704"
                                 y3="0.915691"
                                 z3="-0.318019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.714933"
                                 y3="3.262379"
                                 z3="-0.232882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.819693"
                                 y3="-1.500032"
                                 z3="-0.148252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.460607"
                                 y3="-2.985814"
                                 z3="-0.094658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.709813"
                                 y3="-0.716824"
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                           <atom elementType="C"
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="1.900315"
                                 y3="-1.927741"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="1.64566"
                                 y3="0.880122"
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                                 x3="3.091496"
                                 y3="-1.154539"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="2.994412"
                                 y3="0.1932"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="4.434967"
                                 y3="-1.833092"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.463297"
                                 y3="3.161806"
                                 z3="0.345892">
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                           <atom elementType="C"
                                 id="a25"
                                 x3="4.315437"
                                 y3="2.328407"
                                 z3="-0.730415">
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                           <atom elementType="C"
                                 id="a26"
                                 x3="5.80544"
                                 y3="2.702701"
                                 z3="-0.650508">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.847782"
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                                 y3="-3.632721"
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.379225"
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                                 z3="0.018372">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-1.218609"
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                                 id="a44"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.330148"
                                 y3="4.010235"
                                 z3="0.072859">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.19242"
                                 y3="2.605803"
                                 z3="0.380906">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
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                                 y3="2.069781"
                                 z3="-1.318648">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.944371"
                                 y3="3.751046"
                                 z3="-0.965379">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.20569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,17,25,13,18,21,14,11,16,22,15,19,20,10,24,12,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6s10;s1s7s10;s7s11;s12;s7;s14s15;s6;s2s14;s3s15;s4s16;s19;s8s20s21;s21;s2s5s9;s8;s25;s10;s11;s13;s13;s14;s17;s17;s17;s1;s18;s18;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.896942 0.000000 8.864351 8.613228 7.226931 4.270960 9.096663 9.564724 7.948316 2.462787 10.543524 9.607713 10.049662 8.343042 9.143320 7.168766 6.602016 5.950687 10.733102 7.308320 6.184650 4.552449 4.812806 3.808539 4.871592 9.333439 1.538373 0.000000 2.696328 3.389214 6.191566 6.351075 5.281410 2.265654 3.369319 8.253089 4.481063 1.094964 2.316242 2.263995 3.473131 3.275430 4.478169 4.513456 2.732434 3.885253 5.841600 5.855946 6.949729 6.969210 8.330836 4.330232 8.890412 10.402737 0.000000 4.114600 5.860824 5.259350 7.601016 7.773907 2.260213 3.356654 8.736991 7.179798 2.300791 1.095952 3.441711 2.286541 4.783257 4.625450 5.370744 2.731484 5.915923 5.478821 6.738911 6.843542 7.374009 7.917394 6.931622 9.723294 11.128057 2.699831 0.000000 3.549897 6.193600 3.221544 6.800805 7.765504 3.495739 2.152973 7.285634 7.943267 3.183915 2.191498 3.135824 1.107009 4.469001 3.239162 4.407217 4.698122 5.645814 3.690118 5.681308 5.134079 5.935835 6.035485 7.263327 8.458305 9.720650 3.992240 2.559472 0.000000 4.353633 6.301474 2.542441 6.184596 8.189269 2.873330 2.124743 6.501876 8.242467 3.318887 2.217749 3.347885 1.101225 4.254231 2.758649 3.955839 4.081153 5.698991 2.971173 5.059604 4.339426 5.185498 5.199885 7.569447 7.711275 8.958005 4.343034 2.851488 1.785536 0.000000 3.311847 2.524196 5.230579 3.289563 4.684609 2.847023 2.976368 5.471050 4.643637 2.714583 3.779281 2.177775 4.001853 1.108515 2.965433 2.156532 3.799969 2.148843 4.307432 3.051687 4.840153 4.376078 6.319680 3.916558 5.889349 7.421725 3.261672 4.781156 4.930329 4.404873 0.000000 5.079591 5.373125 6.987436 7.758246 7.512371 2.195626 4.744310 9.452007 6.244912 2.716065 2.721298 4.208549 4.213085 5.014292 5.779029 6.012979 1.114755 5.941892 6.867424 7.244386 8.004615 8.185700 9.230384 6.400981 10.169490 11.653340 2.543783 2.528271 4.869810 4.614118 4.521997 0.000000 5.852786 6.115561 6.400730 7.469380 8.423436 2.112791 4.753982 8.828142 7.356163 3.426606 3.014567 4.645253 4.135347 5.198880 5.511169 5.843174 1.103681 6.402536 6.331280 6.899358 7.361952 7.629308 8.443522 7.339658 9.614937 11.023708 3.764693 3.062796 4.985565 4.094605 4.535529 1.800431 0.000000 5.262916 4.708909 6.931731 6.657524 7.017362 2.112755 4.753719 8.522155 5.755487 2.990307 3.430306 4.128285 4.643265 4.353250 5.429187 5.342050 1.103661 5.267447 6.544520 6.347822 7.432638 7.379128 8.709321 5.859612 9.074085 10.553745 3.036750 3.755168 5.563890 4.884128 3.534022 1.799805 1.791365 0.000000 0.991964 4.008979 5.171702 6.074648 5.040497 3.952344 2.651137 7.471703 5.412780 2.567870 3.166732 2.019329 3.153509 3.321281 3.699384 3.999668 5.061857 3.703115 4.896199 5.336627 6.023263 6.193987 7.301871 4.689833 8.239635 9.631419 2.745837 3.690691 3.073090 4.229482 4.098869 5.014062 5.895783 5.526135 0.000000 3.764589 2.123670 6.443867 2.482485 2.980188 5.250452 4.452563 5.153902 4.048134 4.617241 5.862662 3.542850 5.826612 2.166672 4.081104 2.778939 6.199409 1.103006 5.295463 2.937810 5.378645 4.433144 6.836527 2.841735 5.076561 6.545176 4.878598 6.849108 6.502844 6.366782 2.538166 6.746459 7.030436 5.839320 4.756415 0.000000 2.355934 2.125066 6.102079 3.743852 2.547229 5.101164 3.838568 5.888126 3.918821 4.034043 5.260683 2.812045 5.170093 2.200295 3.842365 2.961367 6.179463 1.100047 5.149752 3.655645 5.562190 4.956608 7.009411 2.612325 6.103713 7.522667 4.197466 6.149133 5.588059 5.941722 3.083090 6.501259 7.098136 6.074109 3.301512 1.807453 0.000000 7.346735 8.676714 3.647584 5.301709 9.630473 7.928220 5.728956 2.906572 10.906786 8.002794 7.812284 6.832967 6.454447 6.473138 4.532221 4.953369 9.305266 7.267050 3.277037 4.375400 2.192522 2.910709 1.110000 9.682560 4.245671 4.540606 9.006114 8.720401 6.686027 6.069136 6.983259 10.105957 9.424846 9.606027 7.713857 7.144495 7.247125 0.000000 7.736552 8.736855 3.668834 5.215882 10.034364 7.453756 5.777807 2.908608 11.002274 7.856939 7.577755 6.901966 6.353102 6.447883 4.565939 4.967151 8.687485 7.449951 3.297902 4.346672 2.192934 2.904171 1.109717 9.890307 4.249673 4.626487 8.908691 8.483992 6.806158 5.743321 6.680036 9.602447 8.645200 8.933251 8.145473 7.281437 7.686248 1.794735 0.000000 7.050346 8.671328 2.383160 5.849669 9.963607 7.012055 5.026819 3.953564 10.927561 7.280091 6.786628 6.359680 5.382176 6.302335 4.046809 4.880793 8.332833 7.396267 2.557101 4.717710 2.140500 3.440351 1.101949 9.819228 5.423541 5.964825 8.345189 7.589187 5.594033 4.789228 6.706108 9.115399 8.305892 8.778228 7.265420 7.476070 7.464165 1.784247 1.785515 0.000000 7.500208 7.970630 4.867022 3.867382 8.873455 7.927782 6.112103 1.023759 10.143610 8.065165 8.210859 6.857214 7.121781 6.006024 4.743144 4.541734 9.197622 6.588923 3.967175 3.409404 2.522708 2.035148 2.400807 8.932512 2.124553 2.477634 8.997657 9.240524 7.633200 6.808662 6.332185 10.105603 9.385757 9.236641 8.115209 6.147821 6.777890 2.259935 2.276311 3.499541 0.000000 7.581438 6.881399 6.574448 2.530733 7.688831 7.850902 6.687109 2.128207 8.806895 7.988802 8.561021 6.869673 7.902716 5.534099 5.425950 4.528063 8.889493 5.728435 5.382934 3.119574 4.253343 2.965625 4.876914 7.710355 1.104796 2.193474 8.729216 9.649562 8.653394 7.763640 5.570363 9.834248 9.208765 8.590264 8.424574 4.913891 6.199886 4.995481 4.646006 5.933224 2.826513 0.000000 6.974278 6.544234 6.488055 2.440664 6.907566 8.097669 6.470862 2.124363 8.426553 7.915984 8.580466 6.587570 7.824774 5.327803 5.238282 4.308706 9.281437 5.233706 5.274199 2.953123 4.199051 2.877089 4.901497 7.183918 1.103585 2.193127 8.600106 9.671304 8.413228 7.868215 5.690410 10.108669 9.746865 9.063634 7.812201 4.441615 5.408990 4.728772 5.024660 5.949108 2.892745 1.760678 0.000000 4.898904 2.405925 9.216634 6.610728 3.242666 5.529133 6.409844 9.320580 1.016420 4.737601 6.220761 4.928228 7.142464 4.622007 6.927688 6.113197 5.545098 3.894320 8.411970 6.896120 9.018553 8.397645 10.532452 2.092064 9.318325 10.805481 4.031353 6.697406 7.747700 7.928778 4.400575 5.477854 6.596185 4.944263 5.475069 4.353134 4.356743 11.037250 10.986159 10.917483 10.287879 8.953734 8.753322 0.000000 5.567284 3.216301 10.230004 7.253147 2.600119 7.052882 7.463598 9.974109 1.015508 6.059234 7.563533 5.973004 8.333078 5.612882 7.902867 7.001820 7.217269 4.492249 9.370965 7.656779 9.882025 9.159540 11.387216 2.068698 9.824007 11.235401 5.352666 8.047129 8.810637 9.199394 5.641813 7.100413 8.290325 6.681190 6.142685 4.822585 4.630956 11.747007 11.910219 11.834238 10.960540 9.556909 9.095476 1.767605 0.000000 8.959212 9.003069 7.210760 4.801083 9.334183 9.980414 8.105087 2.746309 10.944322 9.917463 10.313448 8.573957 9.298277 7.515003 6.767186 6.233449 11.232331 7.622456 6.246786 4.915714 4.874543 4.034484 4.775195 9.671775 2.198874 1.105874 10.722626 11.376584 9.762119 9.144755 7.909536 12.107758 11.547602 11.132972 9.672529 6.933139 7.683746 4.205953 4.685734 5.825307 2.554848 3.117867 2.557277 11.269202 11.611929 0.000000 9.447320 9.259876 7.278939 4.851426 9.943807 9.774155 8.277000 2.741647 11.251547 9.974624 10.292224 8.794700 9.358589 7.665529 6.910640 6.387682 10.902001 7.979876 6.331295 5.017989 4.911715 4.092627 4.734337 10.082218 2.200879 1.106888 10.827532 11.352673 9.966455 9.045022 7.822559 11.872978 11.084699 10.742835 10.180579 7.255445 8.272952 4.493670 4.252047 5.793360 2.463844 2.566054 3.119195 11.434068 11.990728 1.796605 0.000000 9.472236 8.908527 8.237012 4.675103 9.223067 10.238140 8.739980 3.420631 10.695612 10.249407 10.806808 8.990877 9.990107 7.712809 7.425298 6.629709 11.348016 7.680595 7.144741 5.207481 5.816005 4.702471 5.962678 9.516872 2.175439 1.103392 10.978121 11.896496 10.599759 9.854841 7.919670 12.264638 11.679698 11.078025 10.292009 6.809785 7.916613 5.633618 5.701902 7.059117 3.563613 2.518331 2.526890 10.996906 11.325189 1.784823 1.782716 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H22N4O5</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="2.16961"
                                 y3="-0.277189"
                                 z3="-1.822822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.755707"
                                 y3="2.050552"
                                 z3="0.224439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.923444"
                                 y3="-3.204882"
                                 z3="-0.930631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.611672"
                                 y3="2.030986"
                                 z3="0.848893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.997053"
                                 y3="3.869465"
                                 z3="-1.261986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.337347"
                                 y3="-2.234116"
                                 z3="1.437417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.615799"
                                 y3="-1.792278"
                                 z3="-0.687695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.163515"
                                 y3="0.889387"
                                 z3="0.300145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.696257"
                                 y3="3.232171"
                                 z3="0.226405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.799648"
                                 y3="-1.530275"
                                 z3="0.185967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.440246"
                                 y3="-3.016439"
                                 z3="0.147134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.692971"
                                 y3="-0.754369"
                                 z3="-0.522511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.087252"
                                 y3="-3.190564"
                                 z3="-0.550919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.968819"
                                 y3="0.433065"
                                 z3="0.192337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.615633"
                                 y3="-1.23713"
                                 z3="-0.438624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.507534"
                                 y3="0.08515"
                                 z3="-0.017793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.390558"
                                 y3="-2.501227"
                                 z3="2.451404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.375793"
                                 y3="1.823669"
                                 z3="-0.295014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.917354"
                                 y3="-1.964618"
                                 z3="-0.575358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.665579"
                                 y3="0.853213"
                                 z3="0.328472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.109454"
                                 y3="-1.18791"
                                 z3="-0.299072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.013576"
                                 y3="0.164161"
                                 z3="0.092649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.452438"
                                 y3="-1.867886"
                                 z3="-0.470168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.447015"
                                 y3="3.12567"
                                 z3="-0.356466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.336455"
                                 y3="2.306587"
                                 z3="0.696334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.825974"
                                 y3="2.68046"
                                 z3="0.606101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.828182"
                                 y3="-1.162462"
                                 z3="0.109953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.210477"
                                 y3="-3.789991"
                                 z3="0.049808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.204587"
                                 y3="-3.681357"
                                 z3="-1.536224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.359079"
                                 y3="-3.774254"
                                 z3="0.033689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.194596"
                                 y3="0.36848"
                                 z3="1.275692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.391712"
                                 y3="-2.740779"
                                 z3="2.023635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.064994"
                                 y3="-3.34995"
                                 z3="3.077334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.489797"
                                 y3="-1.609767"
                                 z3="3.094457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.561572"
                                 y3="-1.038781"
                                 z3="-2.323158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.701608"
                                 y3="2.582474"
                                 z3="0.136624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.384511"
                                 y3="1.901949"
                                 z3="-1.392237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.070415"
                                 y3="-1.3900"
                                 z3="-1.25873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.044535"
                                 y3="-1.877474"
                                 z3="0.468341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.283401"
                                 y3="-2.914789"
                                 z3="-0.769687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.036792"
                                 y3="0.376509"
                                 z3="0.15039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.948819"
                                 y3="2.460701"
                                 z3="1.71935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.723647"
                                 y3="2.951819"
                                 z3="0.043616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.972889"
                                 y3="2.604564"
                                 z3="0.976535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.313018"
                                 y3="3.97644"
                                 z3="-0.084924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.208673"
                                 y3="2.572402"
                                 z3="-0.425801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.443975"
                                 y3="2.055087"
                                 z3="1.278548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.965837"
                                 y3="3.732232"
                                 z3="0.908897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a44" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.20569999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,17,25,13,18,21,14,11,16,22,15,19,20,10,24,12,9,8,6,7,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,22.1,23.1,24.1/rA:48OOO1O1O1NNNNCCCCCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6s10;s1s7s10;s7s11;s12;s7;s14s15;s6;s2s14;s3s15;s4s16;s19;s8s20s21;s21;s2s5s9;s8;s25;s10;s11;s13;s13;s14;s17;s17;s17;s1;s18;s18;s23;s23;s23;s8;s25;s25;s9;s9;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2482787 0.1464781 0.1030300</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= 20100 NPrTT= 102990 LenC2= 16814 LenP2D= 51644.</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= 304 RedAO= T EigKep= 1.29D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 290 291 291 291 291 MxSgAt= 48 MxSgA2= 48.</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">-1253.97035400033</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.10998618134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139632181014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.21603861020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106052428858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44687455061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.769164059584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.47261485984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.025740309231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.50277635926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030161499419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.51408825219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011311892926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52567846666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011590214469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52697916640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001300699740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52701670900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037542601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52703980944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023100439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724461719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204807749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724962740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005010208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52724518194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004445455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52725016064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004978699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52725065042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52725070735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52725071347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52725071479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52725071481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.52725071490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1254.52725071</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.248752552192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.815645690737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.870539445035e+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">IVT=      300046 IEndB=      300046 NGot=   939524096 MDV=   939333411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333411 LenY=   939240554</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">Fock matrices will be formed incrementally for  20 cycles.</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523308 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.01D+03 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 4.17D+02 4.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.31D+00 8.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.10D-03 2.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.28D-07 2.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.01D-11 2.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.77D-15 6.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 694 with 147 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 245.23 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">297.361 -35.517 277.130 -4.691 21.514 161.189</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.107 -174.132 791.747 -57.680 156.166 330.894</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">PT8611.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T11:16:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.78437 -18.77533 -18.73702 -18.73393 -18.73094 -14.04228 -14.04005 -14.02150 -14.01723 -10.03581 -10.00640 -9.97874 -9.97361 -9.96393 -9.95814 -9.95496 -9.94966 -9.94868 -9.93527 -9.93360 -9.93051 -9.91872 -9.90340 -9.90338 -9.90056 -9.88894 -0.99098 -0.96360 -0.92924 -0.92376 -0.91313 -0.91070 -0.87605 -0.87088 -0.82667 -0.76447 -0.73678 -0.71484 -0.69070 -0.67694 -0.66961 -0.63690 -0.62215 -0.59922 -0.58230 -0.57158 -0.55409 -0.54667 -0.53142 -0.52387 -0.50102 -0.49656 -0.49166 -0.47351 -0.46292 -0.45544 -0.44584 -0.43584 -0.42198 -0.41843 -0.41566 -0.40554 -0.39923 -0.39601 -0.38722 -0.38330 -0.37419 -0.37123 -0.36589 -0.36152 -0.35554 -0.35345 -0.35074 -0.34733 -0.34598 -0.33711 -0.33685 -0.33122 -0.32759 -0.31656 -0.31286 -0.31203 -0.30585 -0.29297 -0.28607 -0.28165 -0.27193 -0.24612 -0.23266 -0.22547 -0.21361 -0.20398 -0.19467 -0.19248 -0.19158 -0.17151</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.11971 -0.01845 -0.00106 0.00748 0.02437 0.03771 0.05063 0.05172 0.06362 0.07824 0.08231 0.08590 0.08789 0.09033 0.09664 0.10661 0.10887 0.11238 0.11321 0.11818 0.12254 0.12612 0.13431 0.14014 0.14485 0.14855 0.15396 0.15700 0.16042 0.16236 0.17278 0.17370 0.17472 0.17722 0.19038 0.19156 0.19516 0.19675 0.20009 0.20272 0.21267 0.21609 0.22097 0.23074 0.24304 0.24520 0.24811 0.25430 0.25671 0.25980 0.26055 0.26543 0.26699 0.27215 0.27451 0.27894 0.28098 0.28700 0.29110 0.29491 0.30208 0.30425 0.31707 0.32524 0.33097 0.33389 0.33945 0.34673 0.35292 0.35489 0.36839 0.37134 0.37545 0.38014 0.38719 0.39101 0.39810 0.41371 0.41821 0.42384 0.42516 0.43114 0.43918 0.44629 0.45515 0.45903 0.46625 0.47084 0.47979 0.48990 0.49407 0.50113 0.50616 0.51190 0.52068 0.52868 0.53655 0.54787 0.55376 0.56809 0.57886 0.58121 0.59910 0.60480 0.60878 0.61096 0.61464 0.62666 0.63845 0.64643 0.67827 0.68551 0.68767 0.72223 0.73128 0.74368 0.75932 0.77238 0.79026 0.79962 0.81211 0.82225 0.83838 0.84682 0.85523 0.86551 0.86823 0.87390 0.88324 0.89081 0.89598 0.91154 0.91661 0.91855 0.92280 0.94446 0.94753 0.96110 0.97224 0.98176 0.99250 1.00806 1.02447 1.03554 1.04512 1.05887 1.06410 1.06771 1.06976 1.07900 1.08552 1.09300 1.10167 1.10686 1.11226 1.12459 1.13303 1.15405 1.16275 1.17423 1.18852 1.19481 1.20838 1.21770 1.23948 1.25374 1.27279 1.30654 1.31770 1.35117 1.38710 1.41881 1.42802 1.45216 1.48466 1.49408 1.63867 1.66022 1.69693 1.76098 1.78441 1.82390 22.32251 22.36654 22.46015 22.52542 22.53711 22.55140 22.56806 22.59165 22.60487 22.61300 22.62698 22.64224 22.65594 22.66487 22.70992 22.76036 22.80829 31.44827 31.48822 31.50931 31.57625 41.52832 41.54193 41.55629 41.56669 41.59415</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O N N N N C C C C C 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="48">-0.415013 -0.305457 -0.252685 -0.247450 -0.281888 -0.146426 -0.200731 -0.397527 -0.624188 -0.308382 -0.179951 0.212255 -0.403038 -0.201854 0.185961 0.159885 -0.625746 -0.324239 -0.127849 -0.208189 0.219235 0.261975 -0.865244 0.302096 -0.290055 -0.732324 0.290001 0.258095 0.225612 0.271586 0.286614 0.190433 0.242325 0.242692 0.344974 0.269868 0.271833 0.218217 0.218164 0.295117 0.335943 0.245919 0.249332 0.326313 0.336509 0.223467 0.215592 0.238225</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.070039 -0.305457 -0.252685 -0.247450 -0.281888 -0.146426 -0.200731 -0.061584 0.038634 -0.018381 0.078144 0.212255 0.094160 0.084761 0.185961 0.159885 0.049703 0.217462 -0.127849 -0.208189 0.219235 0.261975 -0.133747 0.302096 0.205196 -0.055040</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">8.84291072e-01 -1.08928905e+00 1.01917501e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97360916e+02 -3.55170734e+01 2.77129776e+02 -4.69128902e+00 2.15137954e+01 1.61188884e+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">-2.3376 0.0001 0.0005 0.0006 4.9432 8.3356 12.3697 26.2472 32.4300</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">11.4419 26.1998 32.3155 39.9446 51.4263 63.1210 89.5048 98.5240 112.7161 124.3765 131.4557 149.4405 164.1976 173.2172 190.2554 198.3058 208.6267 218.5113 221.2085 246.1812 251.9681 258.6914 262.0954 284.8830 294.9459 303.6753 326.6390 340.8547 357.5830 389.8441 395.7162 409.4271 432.4588 445.3122 453.5956 465.3649 470.3385 496.5843 505.6315 526.8563 534.4503 590.0344 610.9417 631.9155 652.4642 692.3557 702.2448 705.4941 724.9096 740.7670 749.3129 789.3455 793.7264 806.2322 819.5894 838.6605 869.5127 884.4687 919.4967 933.4141 942.6920 980.2399 982.5712 986.3466 1006.1940 1035.2397 1038.4594 1050.5179 1053.6203 1055.3033 1064.9317 1071.2803 1085.2850 1112.1018 1115.7851 1126.2023 1130.3446 1135.5899 1150.6282 1171.8136 1184.6935 1189.8453 1209.6735 1240.6197 1257.3660 1273.1094 1288.9972 1298.8995 1304.8550 1323.3910 1337.3885 1341.0732 1360.5232 1368.0331 1373.5910 1381.1029 1395.3364 1404.8911 1424.2297 1431.7462 1457.9463 1468.9007 1469.2943 1470.0058 1474.6652 1475.7925 1477.6641 1480.4892 1488.9818 1491.2540 1506.5150 1539.9696 1565.0709 1584.6153 1591.6818 1682.6914 2908.2948 2943.4088 2979.0003 2987.8785 2997.4424 3009.6209 3014.4699 3041.7180 3043.5746 3052.8421 3081.3171 3088.6691 3091.9035 3093.4863 3094.6091 3121.9447 3123.7743 3140.1268 3510.4057 3543.7729 3561.1651 3720.8585</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">7.8260 4.1872 5.1527 4.8375 4.1499 3.9594 4.5065 3.1495 3.1022 3.8750 2.8822 5.1443 4.0560 4.2306 1.7542 1.1052 1.9391 2.7607 4.7093 1.7371 2.3700 1.8933 1.7440 2.8618 3.6744 3.3716 3.0831 3.8862 4.1577 5.6334 5.1290 4.5280 5.2715 3.1408 3.5595 1.2065 5.5204 4.0921 1.0687 4.3312 4.5058 3.0033 3.5701 4.8486 3.9126 4.6997 5.2083 8.1490 5.7842 8.0261 5.8762 1.2291 3.2712 5.7514 3.9936 5.2663 1.8282 3.2164 2.1396 2.6590 2.6110 1.8588 2.5360 2.1772 6.9055 3.9598 1.4654 1.8948 2.0516 1.9816 2.4220 2.4970 1.7514 2.9655 1.9345 1.8547 1.5700 2.1907 2.8675 3.5388 1.4288 1.3902 1.1924 1.3655 1.1061 1.4426 1.5170 2.4147 1.7586 1.3705 3.4196 2.4427 3.0508 3.2624 1.7949 1.6710 1.2334 7.3700 1.1803 1.3552 3.7120 1.0484 1.0469 1.0903 1.1726 1.0821 1.0575 1.2369 1.2775 1.0492 4.2042 7.8547 5.9223 1.2229 5.8910 7.3563 1.0497 1.0396 1.0373 1.0822 1.0671 1.0978 1.0618 1.0594 1.0804 1.1005 1.1020 1.0936 1.0965 1.1018 1.0978 1.0888 1.1067 1.0951 1.0751 1.0657 1.0442 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0006 0.0017 0.0032 0.0045 0.0065 0.0093 0.0213 0.0180 0.0232 0.0353 0.0293 0.0677 0.0644 0.0748 0.0374 0.0256 0.0497 0.0777 0.1358 0.0620 0.0887 0.0747 0.0706 0.1368 0.1883 0.1832 0.1938 0.2660 0.3132 0.5044 0.4732 0.4472 0.5809 0.3670 0.4315 0.1539 0.7195 0.5945 0.1610 0.7083 0.7583 0.6160 0.7851 1.1407 0.9814 1.3273 1.5133 2.3897 1.7909 2.5949 1.9439 0.4512 1.2142 2.2026 1.5805 2.1824 0.8144 1.4825 1.0658 1.3650 1.3671 1.0523 1.4425 1.2480 4.1192 2.5004 0.9311 1.2320 1.3419 1.3002 1.6183 1.6884 1.2154 2.1609 1.4190 1.3860 1.1819 1.6645 2.2367 2.8630 1.1815 1.1596 1.0281 1.2383 1.0303 1.3777 1.4850 2.4003 1.7642 1.4142 3.6037 2.5884 3.3272 3.5974 1.9953 1.8779 1.4148 8.5705 1.4106 1.6368 4.6488 1.3328 1.3315 1.3882 1.5024 1.3885 1.3605 1.5974 1.6688 1.3747 5.6219 10.9750 8.5469 1.8092 8.7933 12.2721 5.2309 5.3067 5.4239 5.6922 5.6488 5.8588 5.6847 5.7750 5.8964 6.0430 6.1645 6.1469 6.1760 6.2121 6.1941 6.2522 6.3628 6.3624 7.8058 7.8855 7.8021 9.0202</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">1.0567 2.9553 2.0512 4.4176 0.6795 1.1126 4.9899 0.6727 1.9958 0.6840 0.7781 8.3341 3.3419 2.5821 1.5523 0.7693 22.8282 1.1472 4.8287 1.9683 44.5755 15.3517 47.9040 3.4151 9.4988 13.7034 2.3312 6.8817 7.3325 47.8595 1.2547 7.5663 5.2430 12.0357 20.3562 297.1695 5.2735 4.6067 0.9378 15.3781 6.9726 10.7714 45.9388 15.7220 23.6985 11.2749 21.4353 10.2866 1.1090 3.6600 4.2582 5.7662 25.0641 2.3480 15.7906 21.0721 1.3610 6.3987 53.4934 71.2701 2.3663 9.4173 37.4462 29.5665 136.4531 54.0584 1.2256 16.2657 10.4557 10.2958 17.6781 91.3659 6.0253 47.4343 18.0871 23.2732 3.1243 38.6241 31.9908 20.3636 31.2006 10.0279 0.9832 18.7347 2.0375 44.7908 46.4079 387.8373 57.8470 8.1512 49.1253 87.8237 8.8671 15.5971 84.1069 0.0902 23.8390 285.6187 4.0437 4.2342 206.4631 12.7538 11.5185 5.4464 18.9151 16.5014 16.4955 47.9479 32.3464 18.9588 205.4334 411.4882 194.0535 121.8472 16.0810 341.5210 117.6288 49.4756 36.0780 4.6259 40.1762 28.0396 11.6464 3.8802 30.3924 1.6962 47.7912 1.6344 3.6211 17.4130 26.4196 18.7116 3.3380 19.5869 51.1071 12.1478 51.8118 45.1633</array>
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                        y3="0.404164"
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                        z3="-0.082241"/>
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                        z3="0.380906"/>
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                        x3="5.944371"
                        y3="3.751046"
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                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.20569999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N4O5/c1-4-19-11-7(2)13(22)12-10(14(11)23)8(6-26-16(18)24)17(25)15-9(20(15)3)5-21(12)17/h8-9,15,19,25H,4-6,18H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
