<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034189</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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="-0.4461"
                        y3="0.9222"
                        z3="-2.1950"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.3003"
                        y3="-2.4468"
                        z3="0.3146"/>
                  <atom elementType="O" id="a3" x3="2.7355" y3="1.9100" z3="1.0400"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.0443"
                        y3="1.4978"
                        z3="-0.5002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.9624"
                        y3="-0.2702"
                        z3="0.8148"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1392"
                        y3="-0.6463"
                        z3="-0.3904"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1487"
                        y3="-0.3360"
                        z3="0.7303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7632"
                        y3="-1.6800"
                        z3="-1.3438"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4768"
                        y3="0.2071"
                        z3="0.1807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1340"
                        y3="0.6470"
                        z3="-1.1440"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1087"
                        y3="-1.2315"
                        z3="0.2546"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3988"
                        y3="-1.5998"
                        z3="1.5516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4793"
                        y3="0.5936"
                        z3="1.2709"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1798"
                        y3="-2.0053"
                        z3="-2.4800"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9584"
                        y3="1.1103"
                        z3="0.5071"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7418"
                        y3="1.1973"
                        z3="0.6740"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.1477"
                        y3="2.8698"
                        z3="-0.9859"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0228"
                        y3="-0.7394"
                        z3="1.7006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7316"
                        y3="0.4196"
                        z3="1.4099"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6873"
                        y3="-1.3218"
                        z3="-1.8073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.0007"
                        y3="-2.6234"
                        z3="-0.8418"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9761"
                        y3="-0.5297"
                        z3="-0.4565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.2991"
                        y3="1.0967"
                        z3="-0.4328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9730"
                        y3="-1.3527"
                        z3="2.4521"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4900"
                        y3="-2.0669"
                        z3="1.9370"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.9829"
                        y3="-2.3533"
                        z3="1.0150"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0238"
                        y3="1.3160"
                        z3="1.9579"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7721"
                        y3="-0.2818"
                        z3="1.8592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.4045"
                        y3="-1.1480"
                        z3="-3.1194"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.1300"
                        y3="-2.4291"
                        z3="-2.1449"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2842"
                        y3="-2.7587"
                        z3="-3.1276"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.5126"
                        y3="2.1038"
                        z3="0.1048"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.2387"
                        y3="0.4872"
                        z3="0.0052"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.4456"
                        y3="1.4651"
                        z3="1.4684"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.2744"
                        y3="3.1555"
                        z3="-1.5781"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.0467"
                        y3="2.9468"
                        z3="-1.6055"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.2471"
                        y3="3.5571"
                        z3="-0.1401"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.1168"
                        y3="-0.0641"
                        z3="2.5567"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.9647"
                        y3="-0.7289"
                        z3="1.1431"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8281"
                        y3="-1.7520"
                        z3="2.0637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-5985.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=000034189.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000034189</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 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="40">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 2 2 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 11 15 10 15 17 11 15 18 7 8 10 11 9 12 19 14 20 21 13 22 23 24 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2316 1.2318 1.2359 1.4025 1.4144 1.4591 1.4024 1.4144 1.4592 1.5399 1.5385 1.5216 1.5218 1.5365 1.5278 1.0985 1.512 1.0941 1.0947 1.5307 1.0946 1.0951 1.0962 1.0921 1.094 1.5214 1.096 1.0946 1.0928 1.0931 1.0965 1.0947 1.0947 1.0946 1.0932 1.0945 1.0944 1.0944 1.0946 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 9 9 12 6 6 6 14 14 20 7 7 7 13 13 22 1 1 4 2 2 5 7 7 7 24 24 25 9 9 9 16 16 27 8 8 8 29 29 30 3 3 4 13 13 13 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">15 17 17 15 18 18 8 10 11 10 11 11 9 12 19 12 19 19 14 20 21 20 21 21 13 22 23 22 23 23 4 6 6 5 6 6 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 4 5 5 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">125.4655 117.6205 116.6728 125.4803 117.675 116.6132 108.6933 107.8712 107.8548 109.6942 109.6874 112.9265 112.1816 109.3809 109.8722 110.07 107.8396 107.371 110.9336 112.6515 112.5101 106.1926 107.1275 107.047 113.6155 111.3811 110.3191 106.6082 107.467 107.1387 124.1865 121.8707 113.8794 124.2049 121.8444 113.8851 109.9302 114.0344 113.1695 104.0289 106.1713 108.8328 111.3615 109.9178 110.858 109.2231 107.8323 107.5416 113.5241 113.2795 109.1312 107.7453 106.2879 106.4109 122.4252 122.4109 115.0989 111.0302 111.0363 110.2372 108.3322 108.0232 108.073 111.683 108.2273 109.8593 109.336 109.0936 108.5856 109.8077 108.2443 111.718 108.5775 109.088 109.3485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 18 18 11 11 18 18 11 11 11 15 15 15 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 12 12 12 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">10 10 10 10 15 15 15 15 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">1 6 1 6 3 5 3 5 35 36 37 35 36 37 2 6 2 6 3 4 3 4 38 39 40 38 39 40 9 12 19 9 12 19 9 12 19 14 20 21 14 20 21 14 20 21 1 4 1 4 1 4 2 5 2 5 2 5 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 16 27 28 16 27 28 16 27 28 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-163.9217 18.9356 10.2295 -166.9133 -179.8221 3.0473 5.9771 -171.1534 18.6856 -101.7174 139.8764 -166.6438 72.9533 -45.453 164.1132 -18.7916 -10.1519 166.9434 179.744 -3.125 -5.9365 171.1944 -139.1575 102.4654 -17.9857 46.0645 -72.3127 167.2362 -58.695 63.7361 -178.6389 60.18 -177.3889 -59.764 -177.5525 -55.1215 62.5035 179.0668 60.1743 -60.9434 61.3433 -57.5491 -178.6669 -63.2335 177.8741 56.7563 -97.4795 79.7375 20.7552 -162.0278 143.4322 -39.3509 97.3586 -79.8135 -20.8628 161.9651 -143.5435 39.2844 -177.0714 62.5188 -56.326 60.8894 -59.5205 -178.3653 -55.9504 -176.3602 64.795 170.0613 53.7 -71.4216 -66.254 177.3847 52.2632 50.8777 -65.4835 169.3949 -62.8704 60.4393 178.785 59.8444 -176.8459 -58.5002 173.9814 -62.709 55.6368 176.7625 55.5811 -63.1775 -60.1705 178.6481 59.8895 54.4266 -66.7549 174.4866 -60.4205 60.1698 179.9077 61.1658 -178.2439 -58.506 177.7475 -61.6622 58.0757</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 58414 LenC2= 10825 LenP2D= 35231.</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= 224 RedAO= T EigKep= 1.45D-03 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 25 out of a maximum of 228</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="114">0.00080 0.00156 0.00290 0.00399 0.00485 0.00525 0.00646 0.00669 0.00796 0.00878 0.01257 0.01318 0.01515 0.01529 0.02870 0.03305 0.03537 0.03614 0.03849 0.04081 0.04244 0.04570 0.04840 0.04867 0.05015 0.05073 0.05219 0.05308 0.05555 0.05595 0.05623 0.05838 0.05893 0.06781 0.07566 0.07585 0.07645 0.07789 0.08265 0.08360 0.08502 0.09143 0.12100 0.12303 0.12347 0.15196 0.15539 0.15731 0.15796 0.15891 0.15997 0.16000 0.16002 0.16003 0.16005 0.16012 0.16031 0.16104 0.16118 0.16721 0.16859 0.17644 0.19737 0.21797 0.22747 0.23567 0.23899 0.24334 0.24887 0.24924 0.25042 0.25137 0.25451 0.27104 0.28748 0.29526 0.29723 0.29870 0.30331 0.30881 0.31282 0.32503 0.33044 0.33891 0.33997 0.34124 0.34135 0.34232 0.34263 0.34276 0.34285 0.34290 0.34303 0.34313 0.34316 0.34337 0.34372 0.34451 0.34476 0.34595 0.34769 0.34885 0.34978 0.35660 0.37014 0.37120 0.40445 0.40758 0.41380 0.43122 0.45608 0.81797 0.88161 0.90229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.49994769D-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">0.00154329 0.00000178 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000154 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.38212 2.37961 2.38103 2.67769 2.67376 2.80304 2.67901 2.67212 2.80287 3.06297 2.93263 2.90208 2.90051 2.94026 2.92533 2.10056 2.91860 2.08388 2.08586 2.92622 2.09474 2.09068 2.08724 2.08442 2.08640 2.91795 2.09650 2.09428 2.08696 2.08614 2.08792 2.09014 2.09042 2.08878 2.07699 2.08227 2.08203 2.08170 2.08270 2.07713 2.17078 2.08495 2.02619 2.16786 2.08521 2.02707 1.95286 1.83920 1.85193 1.92900 1.92481 1.96364 1.95441 1.96094 1.85075 1.93250 1.87914 1.88085 1.99407 1.88421 1.88547 1.90274 1.90560 1.88915 1.96726 1.90631 1.93303 1.90303 1.89003 1.86095 2.10437 2.14334 2.03203 2.10595 2.14398 2.02982 1.90551 1.97114 1.94587 1.87863 1.88041 1.87898 1.95791 1.90373 1.92509 1.91072 1.90666 1.85696 1.94127 1.94492 1.91891 1.90551 1.87496 1.87579 2.11942 2.12079 2.04160 1.93698 1.93779 1.94377 1.87851 1.88266 1.88147 1.87322 1.92398 1.91789 1.92321 1.93355 1.89224 1.91644 1.92608 1.87326 1.89209 1.93551 1.92073 -2.98772 0.24051 0.09787 -2.95709 -3.10657 0.09060 0.08932 -2.99669 0.01725 -2.07758 2.12108 3.10737 1.01255 -1.07198 2.94161 -0.28653 -0.11287 2.94218 3.13124 -0.06597 -0.09483 2.99114 -2.16087 2.03758 -0.05547 1.06096 -1.02377 -3.11682 -0.94440 1.24339 -2.98932 1.15274 -2.94266 -0.89218 -3.04448 -0.85668 1.19379 3.14101 1.02133 -1.01793 1.09718 -1.02250 -3.06175 -1.08517 3.07833 1.03908 -1.60105 1.45178 0.51174 -2.71861 2.67188 -0.55847 1.63046 -1.42252 -0.48772 2.74248 -2.65018 0.58002 -2.72108 1.44394 -0.60053 1.35874 -0.75942 -2.80389 -0.69328 -2.81144 1.42727 -3.08141 1.11253 -1.00581 -0.88169 -2.97094 1.19390 1.16928 -0.91997 -3.03831 -1.05890 1.07179 -3.13348 1.05054 -3.10197 -1.02404 3.11115 -1.04136 1.03657 -3.10935 1.05390 -0.97960 -0.98932 -3.10926 1.14042 1.02906 -1.09088 -3.12438 -1.02621 1.06236 -3.12399 1.08972 -3.10489 -1.00806 3.11677 -1.07785 1.01898</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">0.00006 0.00009 -0.00002 -0.00021 0.00000 0.00001 -0.00023 -0.00003 0.00003 0.00021 -0.00009 -0.00031 -0.00012 -0.00007 0.00022 -0.00005 -0.00017 0.00001 -0.00009 0.00011 -0.00005 -0.00012 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00006 -0.00001 0.00002 -0.00008 -0.00007 0.00002 -0.00003 0.00005 -0.00010 0.00006 0.00000 -0.00006 0.00007 -0.00010 0.00003 -0.00019 -0.00025 0.00028 0.00022 0.00020 -0.00015 -0.00009 0.00004 -0.00020 0.00019 -0.00018 -0.00008 0.00006 0.00002 0.00007 0.00012 -0.00019 -0.00008 0.00011 0.00021 0.00000 -0.00005 0.00009 -0.00010 0.00001 -0.00001 -0.00003 0.00001 0.00023 -0.00016 0.00012 -0.00007 -0.00009 -0.00004 0.00008 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00007 -0.00006 0.00003 -0.00008 0.00003 -0.00005 0.00008 0.00000 0.00002 0.00002 -0.00012 -0.00022 0.00027 0.00004 -0.00022 0.00008 0.00005 0.00006 0.00025 -0.00023 -0.00093 -0.00091 -0.00081 -0.00079 -0.00173 0.00093 -0.00185 0.00082 0.00263 0.00288 0.00289 0.00274 0.00299 0.00301 0.00095 0.00054 0.00065 0.00024 0.00195 -0.00072 0.00223 -0.00044 -0.00355 -0.00353 -0.00333 -0.00382 -0.00380 -0.00360 -0.00050 -0.00041 -0.00032 -0.00085 -0.00075 -0.00066 -0.00067 -0.00057 -0.00048 -0.00019 -0.00003 -0.00017 0.00001 0.00016 0.00003 -0.00030 -0.00015 -0.00028 0.00050 0.00049 0.00025 0.00024 0.00059 0.00058 -0.00085 -0.00044 -0.00077 -0.00035 -0.00081 -0.00040 0.00191 0.00181 0.00185 0.00192 0.00183 0.00187 0.00179 0.00170 0.00174 -0.00019 -0.00015 -0.00007 -0.00001 0.00003 0.00011 -0.00011 -0.00007 0.00000 0.00016 0.00016 0.00014 -0.00005 -0.00006 -0.00008 0.00015 0.00014 0.00013 0.00111 0.00109 0.00116 0.00103 0.00102 0.00108 0.00109 0.00107 0.00114 -0.00020 -0.00030 -0.00034 -0.00018 -0.00029 -0.00032 -0.00024 -0.00034 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">2.38218 2.37970 2.38101 2.67748 2.67377 2.80305 2.67877 2.67209 2.80290 3.06318 2.93254 2.90176 2.90038 2.94019 2.92555 2.10051 2.91843 2.08389 2.08577 2.92633 2.09470 2.09056 2.08720 2.08437 2.08636 2.91788 2.09644 2.09421 2.08694 2.08611 2.08789 2.09013 2.09039 2.08872 2.07698 2.08230 2.08196 2.08164 2.08272 2.07711 2.17083 2.08485 2.02625 2.16786 2.08515 2.02715 1.95276 1.83923 1.85174 1.92874 1.92510 1.96387 1.95461 1.96079 1.85066 1.93255 1.87894 1.88104 1.99389 1.88412 1.88553 1.90276 1.90567 1.88928 1.96707 1.90624 1.93314 1.90324 1.89003 1.86090 2.10445 2.14324 2.03205 2.10594 2.14395 2.02982 1.90574 1.97098 1.94599 1.87856 1.88032 1.87894 1.95799 1.90372 1.92507 1.91070 1.90666 1.85692 1.94128 1.94490 1.91890 1.90551 1.87498 1.87580 2.11941 2.12072 2.04153 1.93701 1.93771 1.94380 1.87846 1.88274 1.88147 1.87323 1.92400 1.91777 1.92299 1.93382 1.89228 1.91622 1.92616 1.87331 1.89215 1.93577 1.92050 -2.98865 0.23960 0.09706 -2.95788 -3.10830 0.09153 0.08748 -2.99587 0.01987 -2.07470 2.12397 3.11011 1.01554 -1.06897 2.94255 -0.28599 -0.11222 2.94243 3.13319 -0.06669 -0.09260 2.99071 -2.16441 2.03405 -0.05880 1.05715 -1.02758 -3.12043 -0.94491 1.24298 -2.98964 1.15189 -2.94341 -0.89284 -3.04515 -0.85726 1.19331 3.14082 1.02130 -1.01809 1.09719 -1.02234 -3.06173 -1.08547 3.07818 1.03880 -1.60056 1.45227 0.51199 -2.71836 2.67247 -0.55789 1.62961 -1.42296 -0.48849 2.74212 -2.65099 0.57962 -2.71918 1.44576 -0.59868 1.36066 -0.75759 -2.80202 -0.69149 -2.80975 1.42901 -3.08159 1.11238 -1.00589 -0.88170 -2.97091 1.19401 1.16917 -0.92004 -3.03831 -1.05873 1.07194 -3.13334 1.05048 -3.10203 -1.02412 3.11130 -1.04121 1.03670 -3.10824 1.05499 -0.97845 -0.98829 -3.10825 1.14150 1.03015 -1.08981 -3.12324 -1.02641 1.06206 -3.12433 1.08954 -3.10518 -1.00838 3.11652 -1.07819 1.01860</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000114 0.000028 0.006635 0.001543</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">-9.185911e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 11 15 10 15 17 11 15 18 7 8 10 11 9 12 19 14 20 21 13 22 23 24 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2606 1.2592 1.26 1.417 1.4149 1.4833 1.4177 1.414 1.4832 1.6209 1.5519 1.5357 1.5349 1.5559 1.548 1.1116 1.5445 1.1027 1.1038 1.5485 1.1085 1.1063 1.1045 1.103 1.1041 1.5441 1.1094 1.1082 1.1044 1.1039 1.1049 1.1061 1.1062 1.1053 1.0991 1.1019 1.1018 1.1016 1.1021 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 9 9 12 6 6 6 14 14 20 7 7 7 13 13 22 1 1 4 2 2 5 7 7 7 24 24 25 9 9 9 16 16 27 8 8 8 29 29 30 3 3 4 13 13 13 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">15 17 17 15 18 18 8 10 11 10 11 11 9 12 19 12 19 19 14 20 21 20 21 21 13 22 23 22 23 23 4 6 6 5 6 6 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 4 5 5 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">124.3768 119.4591 116.0922 124.2093 119.4736 116.1427 111.8908 105.3782 106.1079 110.5233 110.2837 112.5086 111.9794 112.3538 106.04 110.7243 107.6665 107.7648 114.252 107.9572 108.0292 109.019 109.1827 108.2404 112.7159 109.2237 110.7543 109.0355 108.2907 106.6244 120.5714 122.8043 116.427 120.6623 122.8409 116.2998 109.1778 112.9382 111.4901 107.6378 107.7395 107.6573 112.18 109.0758 110.2994 109.4761 109.2436 106.3961 111.2268 111.4357 109.9453 109.1776 107.4271 107.475 121.4337 121.5125 116.9749 110.9808 111.0274 111.37 107.6309 107.8684 107.8002 107.3275 110.2361 109.887 110.1918 110.7841 108.4176 109.8039 110.3562 107.3297 108.409 110.8968 110.0496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 18 18 11 11 18 18 11 11 11 15 15 15 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 12 12 12 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">10 10 10 10 15 15 15 15 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">1 6 1 6 3 5 3 5 35 36 37 35 36 37 2 6 2 6 3 4 3 4 38 39 40 38 39 40 9 12 19 9 12 19 9 12 19 14 20 21 14 20 21 14 20 21 1 4 1 4 1 4 2 5 2 5 2 5 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 16 27 28 16 27 28 16 27 28 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-171.1836 13.7804 5.6074 -169.4285 -177.9931 5.1911 5.1179 -171.6979 0.9882 -119.0365 121.5288 178.0394 58.0147 -61.42 168.5416 -16.4168 -6.467 168.5746 179.407 -3.7798 -5.4332 171.3799 -123.8086 116.7447 -3.1781 60.7888 -58.6579 -178.5808 -54.1104 71.241 -171.2755 66.0469 -168.6018 -51.1183 -174.4357 -49.0844 68.3991 179.9665 58.5177 -58.3229 62.864 -58.5847 -175.4254 -62.1758 176.3755 59.5348 -91.7336 83.1811 29.3207 -155.7646 153.0873 -31.998 93.4187 -81.5045 -27.9445 157.1323 -151.8441 33.2326 -155.9066 82.7317 -34.4077 77.8501 -43.5115 -160.651 -39.7222 -161.0839 81.7766 -176.5515 63.7432 -57.6289 -50.5172 -170.2224 68.4054 66.995 -52.7102 -174.0824 -60.6703 61.409 -179.5349 60.1912 -177.7296 -58.6735 178.2555 -59.6653 59.3908 -178.1525 60.3838 -56.1272 -56.684 -178.1477 65.3413 58.961 -62.5027 -179.0137 -58.7974 60.8689 -178.9917 62.4365 -177.8972 -57.7578 178.5775 -61.7562</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.4461"
                                 y3="0.9222"
                                 z3="-2.1950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.3003"
                                 y3="-2.4468"
                                 z3="0.3146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.7355" y3="1.9100" z3="1.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.0443"
                                 y3="1.4978"
                                 z3="-0.5002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.9624"
                                 y3="-0.2702"
                                 z3="0.8148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1392"
                                 y3="-0.6463"
                                 z3="-0.3904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1487"
                                 y3="-0.3360"
                                 z3="0.7303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7632"
                                 y3="-1.6800"
                                 z3="-1.3438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4768"
                                 y3="0.2071"
                                 z3="0.1807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1340"
                                 y3="0.6470"
                                 z3="-1.1440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1087"
                                 y3="-1.2315"
                                 z3="0.2546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3988"
                                 y3="-1.5998"
                                 z3="1.5516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4793"
                                 y3="0.5936"
                                 z3="1.2709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.1798"
                                 y3="-2.0053"
                                 z3="-2.4800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9584"
                                 y3="1.1103"
                                 z3="0.5071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7418"
                                 y3="1.1973"
                                 z3="0.6740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.1477"
                                 y3="2.8698"
                                 z3="-0.9859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0228"
                                 y3="-0.7394"
                                 z3="1.7006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.7316"
                                 y3="0.4196"
                                 z3="1.4099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6873"
                                 y3="-1.3218"
                                 z3="-1.8073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.0007"
                                 y3="-2.6234"
                                 z3="-0.8418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9761"
                                 y3="-0.5297"
                                 z3="-0.4565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.2991"
                                 y3="1.0967"
                                 z3="-0.4328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.9730"
                                 y3="-1.3527"
                                 z3="2.4521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.4900"
                                 y3="-2.0669"
                                 z3="1.9370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.9829"
                                 y3="-2.3533"
                                 z3="1.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0238"
                                 y3="1.3160"
                                 z3="1.9579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7721"
                                 y3="-0.2818"
                                 z3="1.8592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.4045"
                                 y3="-1.1480"
                                 z3="-3.1194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.1300"
                                 y3="-2.4291"
                                 z3="-2.1449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.2842"
                                 y3="-2.7587"
                                 z3="-3.1276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.5126"
                                 y3="2.1038"
                                 z3="0.1048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.2387"
                                 y3="0.4872"
                                 z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.4456"
                                 y3="1.4651"
                                 z3="1.4684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.2744"
                                 y3="3.1555"
                                 z3="-1.5781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.0467"
                                 y3="2.9468"
                                 z3="-1.6055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.2471"
                                 y3="3.5571"
                                 z3="-0.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.1168"
                                 y3="-0.0641"
                                 z3="2.5567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.9647"
                                 y3="-0.7289"
                                 z3="1.1431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.8281"
                                 y3="-1.7520"
                                 z3="2.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.549524 0.000000 4.643657 4.644105 0.000000 2.329153 4.036001 2.324281 0.000000 4.035045 2.329413 2.324149 2.387039 0.000000 2.410593 2.410599 4.104219 2.451508 2.451669 0.000000 3.260996 3.259737 4.497493 3.112266 3.112943 1.539917 0.000000 2.756182 2.756140 5.550811 3.751950 3.751798 1.538468 2.501367 0.000000 3.206097 4.618181 5.550346 3.811519 4.509589 2.553198 1.536511 2.970130 0.000000 1.231605 3.613775 3.623924 1.402492 2.832172 1.521570 2.474795 2.501963 2.960510 0.000000 3.613360 1.231773 3.623859 2.832481 1.402400 1.521755 2.474685 2.502008 3.864045 2.536707 0.000000 4.615748 3.087510 5.447281 4.446768 3.688953 2.503421 1.527833 2.965428 2.511242 3.829340 2.847000 0.000000 4.617439 5.744834 6.356883 4.941389 5.528678 3.931099 2.566730 4.402626 1.530661 4.346324 5.041190 3.036161 0.000000 3.007197 3.043063 5.852485 4.115663 4.128431 2.512980 3.854543 1.511959 4.362518 2.970133 2.989926 4.348587 5.849149 0.000000 3.621926 3.622584 1.235875 1.414351 1.414382 2.879423 3.434483 4.314940 4.537985 2.503840 2.503952 4.439191 5.515338 4.668313 0.000000 5.172995 7.065098 7.520101 5.911683 6.864378 5.071068 3.906987 5.308449 2.520727 5.232722 6.348489 4.446302 1.521397 6.665321 6.702843 0.000000 2.792001 5.475475 2.747107 1.459102 3.710237 3.791265 4.300692 4.947758 4.646281 2.448147 4.284976 5.735930 5.628798 5.189968 2.445838 6.343401 0.000000 5.474475 2.793424 2.745588 3.709858 1.459191 3.791991 4.301817 4.948424 5.783732 4.284743 2.448848 4.506999 6.651228 5.211772 2.445154 8.068068 4.874383 0.000000 3.650948 3.680292 3.791952 2.822201 2.843871 2.174433 1.098526 3.462973 2.145183 2.706174 2.729021 2.131481 2.756710 4.673555 2.920311 4.150671 3.908338 3.939963 0.000000 2.593535 3.833254 6.173557 4.137668 4.615364 2.204659 2.775123 1.094121 2.629256 2.762838 3.475227 3.382710 4.044173 2.098990 4.956076 4.672546 5.126542 5.901660 3.781033 0.000000 3.835363 2.581288 6.168637 4.613351 4.130597 2.203377 2.779497 1.094721 3.352030 3.474822 2.754822 2.633364 4.577778 2.111712 4.951396 5.557988 5.900138 5.118770 3.795052 1.760049 0.000000 3.395776 4.749470 6.388585 4.502919 5.106107 2.840065 2.187557 2.647153 1.094623 3.395586 4.205208 2.768656 2.121067 4.028852 5.288423 2.716294 5.370530 6.378390 3.069593 2.028075 2.904176 0.000000 2.563086 5.105945 5.308276 3.368048 4.645999 2.775791 2.174592 3.301359 1.095147 2.574492 4.184033 3.466914 2.132739 4.467480 4.360035 2.683637 3.915384 6.020405 2.512183 2.848279 3.961347 1.761836 0.000000 5.394639 4.059613 5.899933 5.093675 4.397719 3.455666 2.162809 3.997449 2.801080 4.622790 3.786895 1.096204 2.729882 5.420890 5.030437 4.162979 6.275995 5.089097 2.401729 4.269083 3.661943 3.184885 3.798493 0.000000 5.100007 2.445747 5.198480 4.582696 3.240637 2.749174 2.210436 3.314812 3.493285 4.152974 2.466618 1.092077 4.056829 4.467921 4.258389 5.507084 5.966273 3.762699 2.553211 4.001060 2.879624 3.777899 4.347086 1.724731 0.000000 4.836812 3.358378 6.359218 5.127450 4.465958 2.878928 2.201464 2.739514 2.737817 4.259618 3.375594 1.094018 3.314954 4.124730 5.271464 4.509387 6.409761 5.303938 3.067682 3.019395 2.117871 2.545049 3.754811 1.751158 1.777881 0.000000 4.903692 5.962964 5.862159 4.756548 5.355828 4.205479 2.784260 4.998755 2.165019 4.476723 5.144759 3.362677 1.096043 6.402269 5.193212 2.148025 5.336822 6.391576 2.521511 4.787583 5.239287 3.039443 2.507734 2.910391 4.226653 3.928905 0.000000 5.380374 5.727325 6.915485 5.650792 5.828842 4.288534 2.856498 4.611686 2.175819 5.013930 5.224833 2.732086 1.094602 6.116913 6.050186 2.129027 6.498585 6.812138 3.152534 4.344101 4.523179 2.461206 3.053401 2.176033 3.736953 2.864441 1.767105 0.000000 2.421521 3.779113 5.664409 3.777540 4.321518 2.827500 4.229889 2.190731 4.585722 2.682797 3.447716 5.027351 6.114884 1.092834 4.545990 6.809899 4.609434 5.500441 4.925713 2.475367 3.055954 4.347619 4.423342 6.061025 5.216482 4.923991 6.603296 6.555970 0.000000 3.703757 2.465452 5.616850 4.258277 3.756802 2.804909 4.223780 2.187948 5.036564 3.384702 2.681846 4.554852 6.484601 1.093059 4.499634 7.454865 5.424199 4.607130 4.921102 3.045861 2.505136 4.828920 5.207809 5.649748 4.406529 4.436312 6.936339 6.683883 1.765564 0.000000 3.800655 3.802192 6.948686 5.175513 5.175168 3.460567 4.636834 2.138920 4.954625 3.963376 3.963810 4.947757 6.386970 1.096491 5.762765 7.069109 6.190091 6.190746 5.557937 2.403448 2.399283 4.398811 5.117214 5.996827 5.115771 4.495672 7.069010 6.570286 1.751779 1.753367 0.000000 4.818888 7.385241 7.310753 5.622490 6.932936 5.189884 4.202344 5.520288 2.783471 5.027192 6.538018 5.050310 2.169839 6.751630 6.559171 1.094652 5.815099 8.210519 4.340020 4.834582 5.964555 3.100196 2.490551 4.889456 6.077253 5.205150 2.504223 3.052433 6.719192 7.579398 7.209139 0.000000 5.291419 7.173744 8.165968 6.383794 7.285942 5.238914 4.234564 5.152345 2.781609 5.496554 6.580700 4.635920 2.169978 6.461340 7.241437 1.094735 6.888045 8.522401 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7.502429 4.664344 5.480109 6.348434 6.830827 7.856274 8.232791 1.784756 0.000000 3.745963 6.021329 2.514142 2.100361 4.008954 4.433176 4.653352 5.737370 5.019247 3.273452 4.806832 6.037901 5.754312 6.128177 2.629001 6.488323 1.094367 5.000120 4.020157 5.932447 6.613892 5.885360 4.326058 6.418308 6.241894 6.833739 5.259726 6.627724 5.632421 6.314074 7.152578 5.945267 7.177116 7.194162 1.781929 1.777420 0.000000 6.020440 3.742184 2.518499 4.009916 2.099841 4.430112 4.648027 5.734059 6.083361 4.806032 3.270314 4.874345 6.752362 6.145126 2.630963 8.178831 5.003513 1.094428 4.044663 6.611027 5.920610 6.813192 6.294167 5.251428 4.171839 5.798639 6.322199 6.927542 6.383535 5.625446 7.151149 8.301768 8.753769 8.765703 5.961680 5.247337 4.886880 0.000000 5.772712 3.276678 2.912963 4.023352 2.080238 4.381831 5.145059 5.426076 6.579911 4.668853 3.032948 5.449080 7.561645 5.392728 2.795066 8.929359 5.041703 1.094574 4.842052 6.403241 5.673108 7.125525 6.712039 6.112192 4.718567 6.166768 7.326981 7.782723 5.569522 4.662311 6.357053 8.998159 9.352876 9.668154 6.009310 4.974364 5.234668 1.777402 0.000000 6.000688 2.424102 3.803522 4.507408 2.122479 4.006251 4.426957 4.951129 5.960346 4.827289 2.549529 4.260528 6.775962 5.265251 3.372261 8.242149 5.786609 1.093210 4.220754 5.963099 4.884770 6.444700 6.374620 4.833307 3.335416 4.960550 6.608218 6.765053 5.753536 4.588499 6.135915 8.519998 8.621177 8.897091 6.623266 6.012681 5.961781 1.781966 1.784964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5229040 0.3343348 0.3014654</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-10.06210 -10.02599 -10.02551 -9.93578 -9.93509 -9.93505 -9.92186 -9.89004 -9.88976 -9.88768 -9.88267 -9.87918 -9.86402 -1.02068 -0.99372 -0.99309 -0.90429 -0.87782 -0.78555 -0.72679 -0.69304 -0.68650 -0.65999 -0.65826 -0.62002 -0.60669 -0.59218 -0.55246 -0.54499 -0.51813 -0.50828 -0.47375 -0.46798 -0.43618 -0.43034 -0.42600 -0.42485 -0.40586 -0.40490 -0.39933 -0.39523 -0.38795 -0.37689 -0.36820 -0.36581 -0.36276 -0.35877 -0.34995 -0.34650 -0.34017 -0.33045 -0.32448 -0.31687 -0.30810 -0.29774 -0.29233 -0.28850 -0.28039 -0.27777 -0.26260 -0.25801 -0.24468 -0.24204 -0.21901</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.09055 -0.04264 -0.00389 0.05885 0.06986 0.07831 0.08430 0.08752 0.09426 0.09929 0.11308 0.12073 0.12431 0.12715 0.12987 0.13595 0.13750 0.15054 0.15683 0.15935 0.16090 0.16646 0.17033 0.17490 0.17857 0.18041 0.18145 0.18656 0.18740 0.19424 0.19474 0.19982 0.20912 0.21538 0.21859 0.22774 0.23674 0.24051 0.24277 0.25515 0.26107 0.26605 0.26906 0.26991 0.27097 0.27603 0.28177 0.29765 0.30446 0.31779 0.32653 0.32973 0.33724 0.34604 0.35440 0.36542 0.36935 0.38643 0.39168 0.39580 0.40312 0.42222 0.42853 0.43147 0.43905 0.45313 0.46042 0.48155 0.48774 0.50158 0.50905 0.51394 0.52272 0.53753 0.54624 0.55484 0.56372 0.57795 0.59027 0.60913 0.62987 0.63704 0.64954 0.66615 0.70044 0.70727 0.73274 0.76302 0.77823 0.78850 0.80355 0.81861 0.86021 0.86493 0.87789 0.88816 0.89049 0.90979 0.92583 0.94207 0.95614 0.96026 0.97538 0.99643 0.99998 1.02981 1.04681 1.04870 1.07572 1.08312 1.09053 1.09767 1.10474 1.10967 1.11984 1.12822 1.13612 1.14134 1.16904 1.19375 1.19643 1.20620 1.23505 1.24743 1.25762 1.27750 1.30049 1.32624 1.33460 1.38593 1.45078 1.47108 1.47915 1.58861 1.66541 1.76755 1.77718 22.35688 22.42284 22.51757 22.54760 22.55511 22.56222 22.59318 22.61807 22.66518 22.68275 22.69595 22.70486 22.73131 31.49099 31.52063 41.52664 41.57455 41.57876</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="224">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="224">-18.77332 -18.76747 -18.76742 -14.07051 -14.07022 -10.06210 -10.02599 -10.02551 -9.93578 -9.93509 -9.93505 -9.92186 -9.89004 -9.88976 -9.88768 -9.88267 -9.87918 -9.86402 -1.02068 -0.99372 -0.99309 -0.90429 -0.87782 -0.78555 -0.72679 -0.69304 -0.68650 -0.65999 -0.65826 -0.62002 -0.60669 -0.59218 -0.55246 -0.54499 -0.51813 -0.50828 -0.47375 -0.46798 -0.43618 -0.43034 -0.42600 -0.42485 -0.40586 -0.40490 -0.39933 -0.39523 -0.38795 -0.37689 -0.36820 -0.36581 -0.36276 -0.35877 -0.34995 -0.34650 -0.34017 -0.33045 -0.32448 -0.31687 -0.30810 -0.29774 -0.29233 -0.28850 -0.28039 -0.27777 -0.26260 -0.25801 -0.24468 -0.24204 -0.21901 -0.09055 -0.04264 -0.00389 0.05885 0.06986 0.07831 0.08430 0.08752 0.09426 0.09929 0.11308 0.12073 0.12431 0.12715 0.12987 0.13595 0.13750 0.15054 0.15683 0.15935 0.16090 0.16646 0.17033 0.17490 0.17857 0.18041 0.18145 0.18656 0.18740 0.19424 0.19474 0.19982 0.20912 0.21538 0.21859 0.22774 0.23674 0.24051 0.24277 0.25515 0.26107 0.26605 0.26906 0.26991 0.27097 0.27603 0.28177 0.29765 0.30446 0.31779 0.32653 0.32973 0.33724 0.34604 0.35440 0.36542 0.36935 0.38643 0.39168 0.39580 0.40312 0.42222 0.42853 0.43147 0.43905 0.45313 0.46042 0.48155 0.48774 0.50158 0.50905 0.51394 0.52272 0.53753 0.54624 0.55484 0.56372 0.57795 0.59027 0.60913 0.62987 0.63704 0.64954 0.66615 0.70044 0.70727 0.73274 0.76302 0.77823 0.78850 0.80355 0.81861 0.86021 0.86493 0.87789 0.88816 0.89049 0.90979 0.92583 0.94207 0.95614 0.96026 0.97538 0.99643 0.99998 1.02981 1.04681 1.04870 1.07572 1.08312 1.09053 1.09767 1.10474 1.10967 1.11984 1.12822 1.13612 1.14134 1.16904 1.19375 1.19643 1.20620 1.23505 1.24743 1.25762 1.27750 1.30049 1.32624 1.33460 1.38593 1.45078 1.47108 1.47915 1.58861 1.66541 1.76755 1.77718 22.35688 22.42284 22.51757 22.54760 22.55511 22.56222 22.59318 22.61807 22.66518 22.68275 22.69595 22.70486 22.73131 31.49099 31.52063 41.52664 41.57455 41.57876</array>
                     <matrix cols="224"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  </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="224">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</array>
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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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">-108.7404 -114.7585 -112.8895</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5503 -3.6631 -2.4386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3890 -2.6290 -0.7600 -0.5503 -3.6631 -2.4386</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.1247 40.2048 19.4222 -10.1460 -22.7613 -1.8658 21.1668 -10.0310 -15.8991 -19.1806</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3143.0343 -1603.4653 -1230.6500 -40.7917 7.8692 49.9963 -32.2415 25.0616 2.3945 -839.6920 -700.4297 -460.0708 -40.9487 -16.7520 0.8453</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.584858"
                                 y3="1.089818"
                                 z3="-2.079658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.29875"
                                 y3="-2.50451"
                                 z3="0.354392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.767068"
                                 y3="1.85759"
                                 z3="1.064074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.044024"
                                 y3="1.500419"
                                 z3="-0.469709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.979872"
                                 y3="-0.32415"
                                 z3="0.799766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.163949"
                                 y3="-0.700374"
                                 z3="-0.447765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.224675"
                                 y3="-0.422382"
                                 z3="0.745866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.717965"
                                 y3="-1.706365"
                                 z3="-1.491499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.609666"
                                 y3="0.030526"
                                 z3="0.200375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.084851"
                                 y3="0.668252"
                                 z3="-1.098437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.093592"
                                 y3="-1.268972"
                                 z3="0.223913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.379262"
                                 y3="-1.638454"
                                 z3="1.691188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.421087"
                                 y3="0.84902"
                                 z3="1.234534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.250371"
                                 y3="-2.010473"
                                 z3="-2.655625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.961304"
                                 y3="1.060502"
                                 z3="0.513652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.811105"
                                 y3="1.252997"
                                 z3="0.697013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.169928"
                                 y3="2.916684"
                                 z3="-0.892246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.075604"
                                 y3="-0.794579"
                                 z3="1.681807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.804974"
                                 y3="0.417989"
                                 z3="1.340182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.653336"
                                 y3="-1.290372"
                                 z3="-1.901456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.959218"
                                 y3="-2.646277"
                                 z3="-0.965463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.196006"
                                 y3="-0.863004"
                                 z3="-0.093833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.489889"
                                 y3="0.644952"
                                 z3="-0.711833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.155935"
                                 y3="-1.4161"
                                 z3="2.444382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.449657"
                                 y3="-1.883463"
                                 z3="2.231992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.694042"
                                 y3="-2.54181"
                                 z3="1.139963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.849505"
                                 y3="1.760804"
                                 z3="1.504274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.545852"
                                 y3="0.269567"
                                 z3="2.17095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.490335"
                                 y3="-1.095455"
                                 z3="-3.225536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.187244"
                                 y3="-2.467489"
                                 z3="-2.292185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.216624"
                                 y3="-2.724581"
                                 z3="-3.357566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.71901"
                                 y3="1.855782"
                                 z3="-0.22577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.417853"
                                 y3="0.360288"
                                 z3="0.454913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.371351"
                                 y3="1.851398"
                                 z3="1.438502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.420153"
                                 y3="3.092203"
                                 z3="-1.676491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.181845"
                                 y3="3.109145"
                                 z3="-1.283586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.997593"
                                 y3="3.581546"
                                 z3="-0.030769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.005176"
                                 y3="-0.297178"
                                 z3="2.662181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.055229"
                                 y3="-0.552843"
                                 z3="1.238454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.967478"
                                 y3="-1.88345"
                                 z3="1.785952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.731995 0.000000 4.659177 4.656986 0.000000 2.326754 4.096765 2.334297 0.000000 4.107095 2.327285 2.334421 2.411728 0.000000 2.458664 2.457204 4.173691 2.510611 2.508755 0.000000 3.267981 3.294872 4.607986 3.212752 3.206506 1.620856 0.000000 2.860470 2.848067 5.601623 3.798963 3.799834 1.551880 2.628910 0.000000 3.228079 4.661099 5.743988 3.994877 4.642082 2.633597 1.555919 3.075347 0.000000 1.260564 3.694683 3.644896 1.416973 2.859920 1.535713 2.511134 2.537286 3.058435 0.000000 3.699665 1.259234 3.644418 2.855362 1.417670 1.534882 2.522600 2.532921 3.924712 2.553234 0.000000 4.721633 3.115898 5.459637 4.516006 3.715617 2.632888 1.548019 3.251371 2.553803 3.904680 2.899037 0.000000 4.368758 5.856421 6.272123 4.823482 5.543979 3.979912 2.584469 4.611737 1.548490 4.215096 5.088179 3.250401 0.000000 3.262078 3.225426 5.927211 4.211231 4.215992 2.600512 4.033353 1.544457 4.527938 3.102870 3.090725 4.657132 6.065447 0.000000 3.634426 3.629553 1.259987 1.414895 1.414025 2.922621 3.521837 4.342196 4.696036 2.504749 2.502663 4.453127 5.434568 4.733127 0.000000 5.059416 7.180987 7.611108 5.975365 6.972469 5.169355 3.958757 5.504652 2.566597 5.247471 6.438136 4.596348 1.544111 6.892674 6.777625 0.000000 2.797616 5.564175 2.738563 1.483306 3.744585 3.880709 4.423448 5.029495 4.879452 2.505065 4.332592 5.824240 5.465880 5.313376 2.459316 6.408303 0.000000 5.576607 2.800554 2.740581 3.744777 1.483215 3.877970 4.416664 5.029154 5.932767 4.337538 2.505768 4.534098 6.716283 5.317297 2.459182 8.207470 4.902124 0.000000 3.492150 3.733422 3.861109 2.804666 2.932267 2.204179 1.111569 3.541027 2.169378 2.607927 2.774247 2.163786 2.653487 4.793502 2.957748 4.142462 3.889402 4.079940 0.000000 2.615093 3.908682 6.184174 4.136927 4.629297 2.163236 2.818771 1.102739 2.660269 2.739041 3.473221 3.619857 4.187645 2.170580 4.942164 4.815835 5.166105 5.953861 3.761175 0.000000 3.916629 2.619263 6.187814 4.631829 4.140841 2.164948 2.818656 1.103789 3.353868 3.477624 2.743285 2.872270 4.808106 2.173477 4.945447 5.727582 5.956942 5.168812 3.837906 1.787836 0.000000 3.817736 4.806066 6.655871 4.868768 5.280019 3.056973 2.187552 2.967391 1.108490 3.757392 4.320465 2.662363 2.178588 4.444882 5.537758 2.776948 5.829655 6.518486 3.068286 2.414534 2.990488 0.000000 2.387047 5.040807 5.679783 3.644034 4.816934 2.699932 2.205641 3.045700 1.106340 2.603707 4.168940 3.495990 2.167283 4.282364 4.635474 2.782554 4.311331 6.227076 2.664811 2.420848 3.638608 1.776079 0.000000 5.405076 4.181810 6.071099 5.218979 4.582796 3.583962 2.177080 4.200377 2.708167 4.681582 3.938471 1.104520 2.862710 5.670420 5.178121 4.150579 6.400583 5.323233 2.531450 4.376610 3.817395 2.798249 3.784330 0.000000 5.239180 2.639698 5.070190 4.580494 3.222630 2.943200 2.223507 3.737343 3.529371 4.229504 2.606070 1.103025 4.158218 4.939127 4.175208 5.587107 5.951918 3.730394 2.493644 4.345801 3.326448 3.740752 4.384237 1.781831 0.000000 4.978451 3.094401 6.265938 5.140785 4.304812 2.872796 2.206263 2.928359 2.887578 4.298767 3.198464 1.104078 3.806489 4.297622 5.170153 4.930806 6.490559 5.108418 3.096925 3.289070 2.232420 2.568373 3.770673 1.783837 1.781697 0.000000 4.292251 6.059963 5.634628 4.373097 5.307188 4.132804 2.825165 5.053650 2.179802 4.071636 5.134869 3.708303 1.109421 6.413776 4.961415 2.181150 4.820291 6.455108 2.451568 4.726467 5.393992 3.091663 2.507105 3.384903 4.423746 4.469934 0.000000 5.244804 5.870737 6.603025 5.436454 5.724183 4.385855 2.810252 5.031380 2.194710 4.902025 5.261416 2.926572 1.108245 6.550246 5.805255 2.177267 6.215221 6.724235 2.867859 4.753895 5.002990 2.556238 3.092961 2.201842 3.771695 3.520792 1.775710 0.000000 2.691561 3.931266 5.683726 3.826188 4.360813 2.881004 4.377936 2.200020 4.755492 2.792782 3.506098 5.288139 6.242791 1.104372 4.559981 7.000492 4.690773 5.554831 4.981378 2.527154 3.100675 4.842593 4.269597 6.265263 5.593671 5.091270 6.456303 6.875766 0.000000 3.979944 2.649184 5.697949 4.368778 3.844779 2.889689 4.385154 2.202324 5.183576 3.531739 2.788541 4.810562 6.683838 1.103940 4.573687 7.665345 5.563223 4.707138 5.048664 3.099544 2.529715 5.159458 5.070120 5.892141 4.846515 4.481850 6.970431 7.057850 1.799806 0.000000 4.039590 4.015398 7.032041 5.270633 5.279212 3.545014 4.811906 2.184105 5.096686 4.087281 4.081967 5.293516 6.642785 1.104878 5.835799 7.305477 6.310641 6.321309 5.682494 2.498270 2.505940 4.795220 4.849886 6.255849 5.657291 4.737504 7.119567 7.114293 1.780807 1.781005 0.000000 4.595086 7.454003 7.596384 5.779130 7.118907 5.227982 4.283045 5.504481 2.821788 5.024823 6.614577 5.199838 2.197876 6.748842 6.767999 1.106056 6.020738 8.450991 4.454114 4.701549 5.911997 3.119093 2.582894 4.940068 6.184651 5.509489 2.548945 3.104294 6.696691 7.605562 7.145582 0.000000 5.505825 7.302734 8.343016 6.626513 7.437319 5.435378 4.275507 5.490766 2.838917 5.726036 6.716157 4.672639 2.198578 6.886561 7.412537 1.106202 7.193667 8.658972 4.697412 4.738010 5.562043 2.595028 3.164696 4.213508 5.733707 4.770559 3.107895 2.541142 7.111370 7.692215 7.148720 1.785556 0.000000 5.988987 8.039867 8.147029 6.702349 7.692949 6.098080 4.779616 6.549548 3.532058 6.132375 7.280619 5.308454 2.202247 7.954852 7.432946 1.105335 7.025350 8.855023 4.787079 5.903360 6.743518 3.801073 3.792396 4.693319 6.229116 5.736898 2.524329 2.524107 8.049631 8.694019 8.397205 1.787559 1.786902 0.000000 2.276430 6.018274 3.813526 2.092682 4.498449 4.029217 4.574448 4.935159 4.698541 2.514381 4.804675 6.079331 5.316113 5.198541 3.361500 6.031771 1.099095 5.782444 4.213392 4.853549 5.944610 5.587940 3.922747 6.628923 6.386710 6.644121 4.751900 6.204778 4.465529 5.646033 6.088224 5.481270 6.788855 6.692106 0.000000 3.516540 5.914047 2.724038 2.131908 4.021027 4.551239 5.309871 5.625057 5.885457 3.223293 4.756548 6.638558 6.545375 5.641238 2.734161 7.501294 1.101892 4.983113 4.800788 5.869082 6.564477 6.790785 5.312650 7.293279 6.649077 7.268383 5.908017 7.266604 4.930622 5.753725 6.639759 7.093073 8.266438 8.126651 1.805055 0.000000 3.593160 6.105663 2.702175 2.127420 4.112070 4.456221 4.644682 5.747945 5.067098 3.234237 4.858148 5.988570 5.347188 6.222450 2.753324 6.300220 1.101764 5.138240 3.890610 5.853416 6.594584 6.110996 4.609768 6.406838 6.089412 6.790509 4.524557 6.038184 5.686668 6.460712 7.232505 5.974599 7.195160 6.761331 1.811434 1.787503 0.000000 6.107138 3.620787 2.693263 4.109283 2.126162 4.458440 4.645383 5.753316 6.139571 4.858251 3.247105 4.686699 6.681976 6.229237 2.747570 8.207264 5.131373 1.101590 4.095899 6.596586 5.864682 6.809583 6.516695 5.285498 3.825864 5.425696 6.312950 6.593821 6.451890 5.706213 7.246353 8.522825 8.732222 8.733840 6.082296 5.277308 5.130972 0.000000 5.936212 3.491239 2.738605 4.025055 2.133508 4.546050 5.304438 5.618420 6.770432 4.766135 3.211453 5.560325 7.606611 5.636087 2.740939 9.064552 4.990237 1.102118 4.957261 6.556730 5.863822 7.379133 6.933751 6.385768 4.801215 6.084391 7.286905 7.702100 5.738476 4.935243 6.639923 9.215893 9.549190 9.730406 5.915831 4.824978 5.296531 1.787449 0.000000 6.033437 2.284674 3.815318 4.498695 2.092689 4.024301 4.559677 4.935133 6.105890 4.810450 2.515751 4.354670 6.970238 5.208302 3.361249 8.457508 5.783184 1.099172 4.441478 5.941434 4.855012 6.524066 6.512650 5.186647 3.446123 4.751896 6.870024 6.870747 5.645546 4.487933 6.107519 8.781285 8.781788 9.143625 6.575295 5.913145 6.086634 1.812583 1.803738 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5036220 0.3256290 0.2926764</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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 58414 LenC2= 10788 LenP2D= 34939.</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= 224 RedAO= T EigKep= 1.89D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40.</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">-842.121252621513</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.723938424378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.397314197136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.495775238704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.771836814326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.686106557013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190331318309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.700397767183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014291210170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.703898609248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003500842065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.703999805364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101196117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704012558000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012752636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704015453614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002895614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704150907583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135453968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704151392139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000484556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704151287443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704151599564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000312121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704151644751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704151645550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704151645632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.704151645658</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">-842.704151645657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-842.704151646</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.396912012762e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.971271911548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.785845346602e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   939524096 MDV=   621819651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819651 LenY=   621769034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.93290668e-01 2.82982645e-01 6.07186194e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 7 7 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">-0.014522495 0.021114602 -0.028377416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014602143 -0.032823565 0.010854918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018506426 0.018479865 0.011947547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005328808 0.007225430 -0.001281119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582823 -0.005168595 0.007508773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005028278 -0.009527293 -0.016126880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013128360 -0.003008980 0.013957790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006517735 -0.003291836 -0.010482652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367885 0.004269042 0.005610805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013487066 -0.024472460 0.027082617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014894368 0.032612960 -0.015543152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006879399 -0.001832425 0.018541015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001012076 -0.000020482 0.000160330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007309169 -0.010967542 -0.017623097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023140756 -0.020783084 -0.012064447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003445440 0.003254738 0.001350588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008530522 0.011334706 -0.000664624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012686452 0.003265193 0.005488266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003928393 0.006360009 0.003481604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003879068 0.007152419 0.002972585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656116 -0.000583328 0.008017431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007411 -0.005278611 -0.005478873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237203 0.005250474 -0.006195273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004960329 0.002860795 0.004066317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006705919 -0.004215114 -0.001824860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001171255 -0.003701158 -0.004478032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003861332 0.004332173 0.006553923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370883 -0.005912888 0.005200972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773336 0.006568778 -0.002658387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004941057 -0.003478285 0.004021344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432388 -0.004926956 -0.005061996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141259 0.005910526 -0.004587027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003671904 -0.003827141 -0.004959908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006207029 0.002440094 0.003610361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004088309 -0.004847608 -0.002557851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004203157 0.006058307 -0.004849615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001876532 0.002232081 0.003855134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000946187 0.003927456 0.002596706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008414465 -0.002073764 0.001253409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004590100 -0.003908532 -0.003317227</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032823565</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009806796</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724373344304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724402070400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028726096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724401313015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000757385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724402261282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000948268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724402277536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724402281675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724402282841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724402282884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-842.724402283</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.386012151393e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.922942597705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762405040368e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   939524096 MDV=   621819651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819651 LenY=   621769034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-18.767993 -18.767603 -18.766776 -14.073359 -14.072999 -10.058220 -10.030700 -10.029920 -9.952019 -9.937336 -9.937303 -9.933148 -9.899659 -9.898177 -9.895648 -9.892249 -9.885096 -9.878901 -1.006694 -0.979234 -0.976435 -0.891907 -0.868380 -0.774093 -0.721859 -0.686850 -0.682817 -0.655684 -0.654007 -0.617182 -0.604055 -0.586533 -0.552360 -0.543360 -0.516714 -0.508900 -0.467902 -0.461189 -0.426732 -0.425245 -0.421220 -0.418488 -0.400628 -0.399057 -0.396320 -0.394211 -0.383978 -0.373339 -0.364703 -0.359537 -0.358559 -0.357391 -0.349499 -0.346504 -0.341643 -0.336015 -0.326121 -0.316179 -0.307320 -0.303573 -0.293272 -0.289778 -0.285598 -0.281781 -0.255958 -0.254326 -0.245031 -0.240710 -0.218408 -0.093463 -0.053120 -0.008706 0.056131 0.065398 0.076080 0.080117 0.082988 0.090840 0.098382 0.107094 0.110093 0.119088 0.122761 0.126625 0.128448 0.133126 0.145203 0.148938 0.153804 0.156443 0.160556 0.161715 0.164572 0.168162 0.170224 0.177764 0.178395 0.182012 0.186856 0.192813 0.196936 0.202916 0.211850 0.215721 0.218614 0.225913 0.227561 0.235205 0.245504 0.246337 0.249269 0.263852 0.265297 0.270769 0.273823 0.276529 0.288135 0.293299 0.303614 0.312707 0.313553 0.324488 0.327461 0.346441 0.353974 0.358081 0.369855 0.377267 0.390306 0.397191 0.402892 0.408732 0.414404 0.421956 0.436116 0.451327 0.457007 0.466644 0.479588 0.484218 0.499071 0.502160 0.518755 0.523031 0.541395 0.551657 0.571759 0.588004 0.605119 0.616108 0.625537 0.647385 0.666546 0.683809 0.697869 0.721449 0.756445 0.765583 0.774317 0.800143 0.817314 0.841447 0.857654 0.875622 0.880883 0.887789 0.916413 0.927808 0.932907 0.943319 0.956141 0.960105 0.986027 0.992792 1.014532 1.025558 1.029409 1.045939 1.068526 1.075680 1.082218 1.089466 1.102515 1.114352 1.122110 1.126962 1.144763 1.159718 1.168275 1.187138 1.195799 1.202353 1.233334 1.244251 1.264701 1.266674 1.298422 1.306750 1.385966 1.428872 1.455959 1.473481 1.544232 1.674541 1.753089 1.783604 22.347385 22.410586 22.500918 22.541495 22.550308 22.558031 22.585374 22.607880 22.644562 22.666872 22.686012 22.692172 22.699220 31.485852 31.512560 41.531947 41.566727 41.580108</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">29.116439 29.117169 29.116349 22.044299 22.044207 15.958354 15.955787 15.955572 15.955963 15.956947 15.957008 15.959066 15.957174 15.958564 15.957019 15.955995 15.957594 15.956861 2.256016 2.530323 2.584389 2.361732 2.151900 1.433638 1.379837 1.457660 1.370691 1.715023 1.689680 1.393970 1.677479 1.742852 1.362264 1.367305 1.304493 1.440545 1.473812 1.178550 1.403154 1.064730 1.237791 1.202443 2.423165 1.088407 1.620020 1.712996 1.248259 1.452843 1.154810 1.273846 1.407777 1.416084 1.237834 1.523426 1.427626 1.421743 1.250519 1.158216 1.309593 1.187454 1.163821 1.427812 1.125355 1.335218 2.371826 2.156889 1.996677 2.257398 2.490351 2.213133 2.254878 2.257783 1.594477 1.537298 1.486478 1.166887 1.121706 1.204354 1.183933 1.167243 1.140848 1.505730 1.560389 1.363877 1.262768 1.366307 1.352695 1.070034 1.865871 1.523326 1.166997 1.119990 1.117160 1.155301 1.418102 1.100228 1.247563 1.402622 1.263555 1.391886 1.352301 1.276109 1.429654 1.588921 1.455564 1.451664 1.502783 1.593133 1.895175 1.539008 1.842474 1.508589 1.474645 1.515335 1.456587 1.346153 1.635588 1.269436 1.839945 1.665675 1.591226 1.681182 2.151087 1.859076 1.891461 1.886484 1.945568 1.927727 1.713997 2.171876 2.000549 2.317154 2.017269 2.570738 2.332576 2.688636 2.443294 2.598034 3.026222 2.417253 2.364669 2.342025 2.501148 1.864682 2.027560 2.211268 1.873542 1.914387 2.154385 2.119321 2.235037 2.035301 2.401489 2.083169 2.361737 2.662467 2.891806 2.522603 2.516539 2.740773 2.685901 2.788536 2.772890 2.722274 2.987324 2.876081 2.920757 2.868592 2.942816 2.835473 3.017482 2.878935 2.929107 2.780166 2.844535 2.930098 2.752590 2.584251 2.729269 2.666171 2.622960 2.657173 2.663346 2.676934 2.798813 2.823050 2.691596 2.739191 2.705248 2.735834 2.676205 2.836494 2.683075 2.853133 2.717006 2.859831 2.717130 3.087513 3.213918 3.052449 3.187553 4.025499 3.777291 5.190030 5.269206 5.310012 57.396400 57.406477 57.400566 57.396327 57.403590 57.398620 57.407823 57.404162 57.387224 57.386483 57.392922 57.390457 57.391057 80.073550 80.072666 105.844010 105.840652 105.840083</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.386012151393D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8759.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 07:17:25 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N 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="40">-0.191333 -0.186835 -0.219671 -0.178176 -0.174730 0.128612 -0.071940 -0.445410 -0.398534 0.143576 0.131123 -0.807963 -0.400349 -0.780735 0.201719 -0.704600 -0.618237 -0.618189 0.239918 0.234500 0.236672 0.212897 0.226736 0.232454 0.257724 0.230338 0.200449 0.219496 0.251296 0.246742 0.214880 0.213653 0.213974 0.220656 0.261944 0.249418 0.258048 0.257988 0.249353 0.262534</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="64">-10.05822 -10.03070 -10.02992 -9.95202 -9.93734 -9.93730 -9.93315 -9.89966 -9.89818 -9.89565 -9.89225 -9.88510 -9.87890 -1.00669 -0.97923 -0.97643 -0.89191 -0.86838 -0.77409 -0.72186 -0.68685 -0.68282 -0.65568 -0.65401 -0.61718 -0.60406 -0.58653 -0.55236 -0.54336 -0.51671 -0.50890 -0.46790 -0.46119 -0.42673 -0.42525 -0.42122 -0.41849 -0.40063 -0.39906 -0.39632 -0.39421 -0.38398 -0.37334 -0.36470 -0.35954 -0.35856 -0.35739 -0.34950 -0.34650 -0.34164 -0.33602 -0.32612 -0.31618 -0.30732 -0.30357 -0.29327 -0.28978 -0.28560 -0.28178 -0.25596 -0.25433 -0.24503 -0.24071 -0.21841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.09346 -0.05312 -0.00871 0.05613 0.06540 0.07608 0.08012 0.08299 0.09084 0.09838 0.10709 0.11009 0.11909 0.12276 0.12662 0.12845 0.13313 0.14520 0.14894 0.15380 0.15644 0.16056 0.16172 0.16457 0.16816 0.17022 0.17776 0.17840 0.18201 0.18686 0.19281 0.19694 0.20292 0.21185 0.21572 0.21861 0.22591 0.22756 0.23521 0.24550 0.24634 0.24927 0.26385 0.26530 0.27077 0.27382 0.27653 0.28813 0.29330 0.30361 0.31271 0.31355 0.32449 0.32746 0.34644 0.35397 0.35808 0.36986 0.37727 0.39031 0.39719 0.40289 0.40873 0.41440 0.42196 0.43612 0.45133 0.45701 0.46664 0.47959 0.48422 0.49907 0.50216 0.51876 0.52303 0.54139 0.55166 0.57176 0.58800 0.60512 0.61611 0.62554 0.64738 0.66655 0.68381 0.69787 0.72145 0.75644 0.76558 0.77432 0.80014 0.81731 0.84145 0.85765 0.87562 0.88088 0.88779 0.91641 0.92781 0.93291 0.94332 0.95614 0.96010 0.98603 0.99279 1.01453 1.02556 1.02941 1.04594 1.06853 1.07568 1.08222 1.08947 1.10252 1.11435 1.12211 1.12696 1.14476 1.15972 1.16827 1.18714 1.19580 1.20235 1.23333 1.24425 1.26470 1.26667 1.29842 1.30675 1.38597 1.42887 1.45596 1.47348 1.54423 1.67454 1.75309 1.78360 22.34739 22.41059 22.50092 22.54149 22.55031 22.55803 22.58537 22.60788 22.64456 22.66687 22.68601 22.69217 22.69922 31.48585 31.51256 41.53195 41.56673 41.58011</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N 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="40">-0.230259 -0.221631 -0.239448 -0.196271 -0.188411 0.098597 -0.045957 -0.411956 -0.402531 0.168521 0.154838 -0.749411 -0.381958 -0.738774 0.205139 -0.695439 -0.604423 -0.604715 0.209297 0.240465 0.219164 0.201996 0.246971 0.220836 0.241209 0.226629 0.197616 0.198651 0.236225 0.239935 0.216917 0.215961 0.212066 0.217806 0.267422 0.251880 0.252276 0.252373 0.251798 0.266597</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.27724648e-01 1.64522079e-01 4.73925922e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0872 0.4182 1.2046</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6757</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.1969 -115.3677 -112.2256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5719 -4.6134 -1.4854</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0665 -3.1043 0.0378 -0.5719 -4.6134 -1.4854</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.4004 43.0792 12.5855 -7.9110 -20.8534 -1.1964 20.6691 -11.3828 -16.9484 -20.0044</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3200.3902 -1669.4229 -1261.6367 -23.4994 6.6901 85.4048 -32.5504 23.9424 -5.1764 -854.6202 -728.3133 -479.6982 -49.6938 -24.1996 9.3539</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">-842.7244023</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.932E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.508E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2798808,-2.3079655,0.0280847,-0.4251807,-3.4299162,-1.1043625</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4277246 0.1645221 0.4739259</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.58485788"
                        y3="1.08981832"
                        z3="-2.07965793">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023647 -0.000021697 0.000047789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007418 0.000010464 0.000039064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033356 -0.000094818 -0.000143755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000215 -0.000055663 -0.000122231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000035975 -0.000077128 -0.000054940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000188331 -0.000020729 -0.000150830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000102668 0.000085137 0.000104863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029270 0.000020700 -0.000022146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000057366 -0.000025115 -0.000015918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007757 0.000000920 -0.000035691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018235 0.000014134 -0.000006800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000045787 -0.000053480 -0.000052447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000045539 0.000043407 0.000060318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019572 -0.000000523 0.000082325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000160336 0.000142997 0.000329350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022341 0.000032058 0.000031688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010935 -0.000025713 0.000044686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000031508 0.000031099 0.000002671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010050 0.000010719 -0.000032350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002735 0.000006485 -0.000015710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017571 0.000005636 -0.000005729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009131 0.000026605 -0.000027112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018809 -0.000008896 0.000014996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010695 -0.000037448 0.000029895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013940 0.000028585 0.000008566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001156 -0.000010612 0.000043689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008265 -0.000004920 -0.000019340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010446 0.000035092 -0.000017729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006405 0.000016539 -0.000004039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000017269 -0.000002983 0.000013409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000029299 -0.000009707 -0.000000535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009039 -0.000001016 -0.000020089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006758 -0.000005846 -0.000006206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013701 -0.000003988 -0.000007420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002669 -0.000008404 -0.000043469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002610 -0.000000469 -0.000023934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000021848 -0.000012381 -0.000009108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000687 0.000027108 -0.000013619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000009145 -0.000032867 -0.000000806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000006931 -0.000023283 -0.000001354</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.29874971"
                        y3="-2.50451003"
                        z3="0.35439226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.76706781"
                        y3="1.85758957"
                        z3="1.06407412"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.04402368"
                        y3="1.50041863"
                        z3="-0.46970923"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.97987233"
                        y3="-0.32414966"
                        z3="0.79976625"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.16394891"
                        y3="-0.70037436"
                        z3="-0.4477652"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22467537"
                        y3="-0.42238162"
                        z3="0.74586562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71796515"
                        y3="-1.70636518"
                        z3="-1.49149851"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60966552"
                        y3="0.03052626"
                        z3="0.20037504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.08485103"
                        y3="0.66825236"
                        z3="-1.09843706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.09359188"
                        y3="-1.26897182"
                        z3="0.22391266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.37926187"
                        y3="-1.63845388"
                        z3="1.69118757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.42108662"
                        y3="0.84902019"
                        z3="1.2345344"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.25037134"
                        y3="-2.01047268"
                        z3="-2.65562504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.96130429"
                        y3="1.06050249"
                        z3="0.51365161"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.81110514"
                        y3="1.25299651"
                        z3="0.69701299"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.16992768"
                        y3="2.91668376"
                        z3="-0.89224577"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.07560392"
                        y3="-0.79457871"
                        z3="1.68180671"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.80497374"
                        y3="0.41798945"
                        z3="1.34018246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6533363"
                        y3="-1.29037226"
                        z3="-1.90145558"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.95921848"
                        y3="-2.64627702"
                        z3="-0.96546303"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.19600561"
                        y3="-0.86300395"
                        z3="-0.09383286"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.48988904"
                        y3="0.64495228"
                        z3="-0.71183271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.15593472"
                        y3="-1.41610027"
                        z3="2.44438186"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44965701"
                        y3="-1.88346313"
                        z3="2.23199193"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.69404242"
                        y3="-2.54181044"
                        z3="1.13996339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.84950497"
                        y3="1.76080431"
                        z3="1.50427386"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.54585172"
                        y3="0.26956674"
                        z3="2.17095031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.49033537"
                        y3="-1.09545547"
                        z3="-3.22553587"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.18724397"
                        y3="-2.46748943"
                        z3="-2.29218497"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2166239"
                        y3="-2.72458075"
                        z3="-3.35756595"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.71900954"
                        y3="1.85578152"
                        z3="-0.22576952"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.4178527"
                        y3="0.36028791"
                        z3="0.45491304"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.3713505"
                        y3="1.85139802"
                        z3="1.43850161"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.42015264"
                        y3="3.09220334"
                        z3="-1.67649115"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.18184522"
                        y3="3.1091445"
                        z3="-1.28358578"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.99759254"
                        y3="3.58154596"
                        z3="-0.03076902"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.00517622"
                        y3="-0.29717796"
                        z3="2.66218097"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.05522937"
                        y3="-0.55284321"
                        z3="1.23845426"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.96747811"
                        y3="-1.88345026"
                        z3="1.78595225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034189</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.58486"
                        y3="1.08982"
                        z3="-2.07966"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.29875"
                        y3="-2.50451"
                        z3="0.35439"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.76707"
                        y3="1.85759"
                        z3="1.06407"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.04402"
                        y3="1.50042"
                        z3="-0.46971"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.97987"
                        y3="-0.32415"
                        z3="0.79977"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.16395"
                        y3="-0.70037"
                        z3="-0.44777"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22468"
                        y3="-0.42238"
                        z3="0.74587"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71797"
                        y3="-1.70637"
                        z3="-1.4915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60967"
                        y3="0.03053"
                        z3="0.20038"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.08485"
                        y3="0.66825"
                        z3="-1.09844"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.09359"
                        y3="-1.26897"
                        z3="0.22391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.37926"
                        y3="-1.63845"
                        z3="1.69119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.42109"
                        y3="0.84902"
                        z3="1.23453"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.25037"
                        y3="-2.01047"
                        z3="-2.65563"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9613"
                        y3="1.0605"
                        z3="0.51365"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.81111"
                        y3="1.2530"
                        z3="0.69701"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.16993"
                        y3="2.91668"
                        z3="-0.89225"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0756"
                        y3="-0.79458"
                        z3="1.68181"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.80497"
                        y3="0.41799"
                        z3="1.34018"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65334"
                        y3="-1.29037"
                        z3="-1.90146"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.95922"
                        y3="-2.64628"
                        z3="-0.96546"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.19601"
                        y3="-0.8630"
                        z3="-0.09383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.48989"
                        y3="0.64495"
                        z3="-0.71183"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.15593"
                        y3="-1.4161"
                        z3="2.44438"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44966"
                        y3="-1.88346"
                        z3="2.23199"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.69404"
                        y3="-2.54181"
                        z3="1.13996"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.84951"
                        y3="1.7608"
                        z3="1.50427"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.54585"
                        y3="0.26957"
                        z3="2.17095"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.49034"
                        y3="-1.09546"
                        z3="-3.22554"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.18724"
                        y3="-2.46749"
                        z3="-2.29218"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.21662"
                        y3="-2.72458"
                        z3="-3.35757"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.71901"
                        y3="1.85578"
                        z3="-0.22577"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.41785"
                        y3="0.36029"
                        z3="0.45491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.37135"
                        y3="1.8514"
                        z3="1.4385"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.42015"
                        y3="3.0922"
                        z3="-1.67649"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.18185"
                        y3="3.10914"
                        z3="-1.28359"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.99759"
                        y3="3.58155"
                        z3="-0.03077"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.00518"
                        y3="-0.29718"
                        z3="2.66218"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.05523"
                        y3="-0.55284"
                        z3="1.23845"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.96748"
                        y3="-1.88345"
                        z3="1.78595"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-16980.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=000034189-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000034189</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 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="40">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 2 2 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="40">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">0.000319 0.000072 0.095857 0.027369</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.334547e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1479.2118973889</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.584858"
                                 y3="1.089818"
                                 z3="-2.079658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.29875"
                                 y3="-2.50451"
                                 z3="0.354392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.767068"
                                 y3="1.85759"
                                 z3="1.064074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.044024"
                                 y3="1.500419"
                                 z3="-0.469709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.979872"
                                 y3="-0.32415"
                                 z3="0.799766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.163949"
                                 y3="-0.700374"
                                 z3="-0.447765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.224675"
                                 y3="-0.422382"
                                 z3="0.745866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.717965"
                                 y3="-1.706365"
                                 z3="-1.491499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.609666"
                                 y3="0.030526"
                                 z3="0.200375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.084851"
                                 y3="0.668252"
                                 z3="-1.098437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.093592"
                                 y3="-1.268972"
                                 z3="0.223913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.379262"
                                 y3="-1.638454"
                                 z3="1.691188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.421087"
                                 y3="0.84902"
                                 z3="1.234534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.250371"
                                 y3="-2.010473"
                                 z3="-2.655625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.961304"
                                 y3="1.060502"
                                 z3="0.513652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.811105"
                                 y3="1.252997"
                                 z3="0.697013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.169928"
                                 y3="2.916684"
                                 z3="-0.892246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.075604"
                                 y3="-0.794579"
                                 z3="1.681807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.804974"
                                 y3="0.417989"
                                 z3="1.340182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.653336"
                                 y3="-1.290372"
                                 z3="-1.901456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.959218"
                                 y3="-2.646277"
                                 z3="-0.965463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.196006"
                                 y3="-0.863004"
                                 z3="-0.093833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.489889"
                                 y3="0.644952"
                                 z3="-0.711833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.155935"
                                 y3="-1.4161"
                                 z3="2.444382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.449657"
                                 y3="-1.883463"
                                 z3="2.231992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.694042"
                                 y3="-2.54181"
                                 z3="1.139963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.849505"
                                 y3="1.760804"
                                 z3="1.504274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.545852"
                                 y3="0.269567"
                                 z3="2.17095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.490335"
                                 y3="-1.095455"
                                 z3="-3.225536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.187244"
                                 y3="-2.467489"
                                 z3="-2.292185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.216624"
                                 y3="-2.724581"
                                 z3="-3.357566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.71901"
                                 y3="1.855782"
                                 z3="-0.22577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.417853"
                                 y3="0.360288"
                                 z3="0.454913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.371351"
                                 y3="1.851398"
                                 z3="1.438502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.420153"
                                 y3="3.092203"
                                 z3="-1.676491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.181845"
                                 y3="3.109145"
                                 z3="-1.283586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.997593"
                                 y3="3.581546"
                                 z3="-0.030769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.005176"
                                 y3="-0.297178"
                                 z3="2.662181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.055229"
                                 y3="-0.552843"
                                 z3="1.238454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.967478"
                                 y3="-1.88345"
                                 z3="1.785952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.731995 0.000000 4.659177 4.656986 0.000000 2.326754 4.096765 2.334297 0.000000 4.107095 2.327285 2.334422 2.411728 0.000000 2.458664 2.457204 4.173691 2.510612 2.508754 0.000000 3.267981 3.294872 4.607987 3.212753 3.206505 1.620856 0.000000 2.860470 2.848067 5.601623 3.798963 3.799834 1.551880 2.628910 0.000000 3.228080 4.661099 5.743989 3.994878 4.642082 2.633597 1.555920 3.075347 0.000000 1.260564 3.694683 3.644896 1.416973 2.859920 1.535712 2.511134 2.537285 3.058436 0.000000 3.699665 1.259233 3.644418 2.855362 1.417670 1.534883 2.522600 2.532921 3.924713 2.553234 0.000000 4.721634 3.115899 5.459638 4.516006 3.715617 2.632888 1.548019 3.251372 2.553803 3.904680 2.899038 0.000000 4.368758 5.856422 6.272123 4.823482 5.543980 3.979912 2.584470 4.611737 1.548490 4.215096 5.088180 3.250401 0.000000 3.262078 3.225426 5.927211 4.211232 4.215992 2.600513 4.033353 1.544456 4.527938 3.102869 3.090726 4.657133 6.065446 0.000000 3.634427 3.629553 1.259988 1.414895 1.414025 2.922620 3.521836 4.342196 4.696037 2.504749 2.502663 4.453127 5.434568 4.733127 0.000000 5.059416 7.180987 7.611108 5.975366 6.972469 5.169355 3.958758 5.504653 2.566597 5.247471 6.438136 4.596348 1.544110 6.892674 6.777625 0.000000 2.797617 5.564175 2.738562 1.483306 3.744585 3.880709 4.423448 5.029496 4.879453 2.505066 4.332592 5.824241 5.465880 5.313376 2.459316 6.408304 0.000000 5.576608 2.800554 2.740582 3.744777 1.483216 3.877970 4.416663 5.029154 5.932768 4.337538 2.505768 4.534098 6.716284 5.317298 2.459182 8.207470 4.902124 0.000000 3.492150 3.733422 3.861110 2.804666 2.932267 2.204179 1.111568 3.541026 2.169378 2.607927 2.774247 2.163786 2.653488 4.793501 2.957747 4.142462 3.889402 4.079940 0.000000 2.615092 3.908682 6.184174 4.136927 4.629296 2.163236 2.818771 1.102739 2.660269 2.739040 3.473221 3.619858 4.187646 2.170580 4.942163 4.815836 5.166105 5.953861 3.761174 0.000000 3.916629 2.619262 6.187814 4.631829 4.140840 2.164949 2.818656 1.103790 3.353868 3.477623 2.743285 2.872271 4.808106 2.173476 4.945446 5.727582 5.956942 5.168812 3.837905 1.787837 0.000000 3.817736 4.806067 6.655872 4.868768 5.280019 3.056973 2.187553 2.967392 1.108489 3.757392 4.320466 2.662364 2.178588 4.444882 5.537758 2.776948 5.829656 6.518487 3.068286 2.414534 2.990489 0.000000 2.387047 5.040807 5.679783 3.644035 4.816934 2.699932 2.205642 3.045699 1.106340 2.603707 4.168940 3.495990 2.167284 4.282363 4.635473 2.782554 4.311331 6.227076 2.664811 2.420848 3.638608 1.776079 0.000000 5.405076 4.181811 6.071100 5.218980 4.582796 3.583962 2.177080 4.200377 2.708167 4.681582 3.938471 1.104520 2.862710 5.670420 5.178121 4.150579 6.400583 5.323233 2.531449 4.376611 3.817396 2.798249 3.784330 0.000000 5.239180 2.639699 5.070190 4.580494 3.222629 2.943200 2.223506 3.737344 3.529371 4.229504 2.606069 1.103025 4.158219 4.939127 4.175207 5.587108 5.951918 3.730394 2.493643 4.345802 3.326448 3.740753 4.384237 1.781831 0.000000 4.978451 3.094401 6.265938 5.140784 4.304811 2.872795 2.206262 2.928359 2.887578 4.298766 3.198463 1.104078 3.806489 4.297621 5.170152 4.930806 6.490559 5.108418 3.096924 3.289070 2.232420 2.568373 3.770673 1.783838 1.781696 0.000000 4.292251 6.059963 5.634628 4.373097 5.307188 4.132803 2.825165 5.053650 2.179802 4.071636 5.134869 3.708302 1.109421 6.413776 4.961415 2.181149 4.820291 6.455108 2.451568 4.726467 5.393992 3.091663 2.507106 3.384902 4.423746 4.469933 0.000000 5.244804 5.870737 6.603026 5.436455 5.724183 4.385855 2.810253 5.031380 2.194710 4.902025 5.261416 2.926573 1.108245 6.550246 5.805255 2.177267 6.215222 6.724236 2.867859 4.753895 5.002990 2.556238 3.092961 2.201842 3.771696 3.520792 1.775709 0.000000 2.691560 3.931266 5.683726 3.826188 4.360813 2.881005 4.377936 2.200019 4.755492 2.792782 3.506098 5.288139 6.242790 1.104373 4.559981 7.000492 4.690773 5.554832 4.981377 2.527154 3.100675 4.842593 4.269597 6.265264 5.593671 5.091270 6.456303 6.875766 0.000000 3.979943 2.649184 5.697949 4.368778 3.844779 2.889689 4.385153 2.202324 5.183576 3.531738 2.788541 4.810563 6.683838 1.103940 4.573687 7.665345 5.563223 4.707138 5.048664 3.099543 2.529715 5.159458 5.070119 5.892142 4.846515 4.481849 6.970431 7.057850 1.799807 0.000000 4.039590 4.015398 7.032042 5.270633 5.279211 3.545015 4.811906 2.184105 5.096686 4.087281 4.081967 5.293516 6.642785 1.104878 5.835799 7.305477 6.310642 6.321309 5.682494 2.498270 2.505940 4.795220 4.849886 6.255849 5.657291 4.737503 7.119567 7.114293 1.780807 1.781005 0.000000 4.595086 7.454004 7.596385 5.779131 7.118908 5.227982 4.283046 5.504482 2.821789 5.024824 6.614578 5.199839 2.197877 6.748842 6.767999 1.106056 6.020739 8.450992 4.454114 4.701549 5.911998 3.119094 2.582895 4.940069 6.184652 5.509489 2.548945 3.104295 6.696691 7.605562 7.145583 0.000000 5.505825 7.302734 8.343016 6.626513 7.437319 5.435378 4.275508 5.490767 2.838916 5.726036 6.716157 4.672640 2.198577 6.886561 7.412537 1.106203 7.193668 8.658972 4.697412 4.738010 5.562043 2.595028 3.164696 4.213508 5.733707 4.770559 3.107896 2.541142 7.111370 7.692215 7.148720 1.785557 0.000000 5.988987 8.039868 8.147030 6.702350 7.692950 6.098080 4.779617 6.549548 3.532059 6.132376 7.280620 5.308455 2.202248 7.954853 7.432946 1.105335 7.025351 8.855023 4.787079 5.903361 6.743519 3.801073 3.792397 4.693318 6.229116 5.736898 2.524330 2.524107 8.049631 8.694020 8.397206 1.787560 1.786902 0.000000 2.276431 6.018273 3.813525 2.092681 4.498449 4.029216 4.574449 4.935159 4.698542 2.514381 4.804675 6.079332 5.316113 5.198541 3.361500 6.031771 1.099095 5.782444 4.213392 4.853548 5.944609 5.587940 3.922747 6.628923 6.386710 6.644120 4.751900 6.204778 4.465529 5.646032 6.088224 5.481270 6.788855 6.692107 0.000000 3.516541 5.914047 2.724038 2.131908 4.021028 4.551240 5.309872 5.625057 5.885458 3.223294 4.756549 6.638559 6.545375 5.641238 2.734162 7.501294 1.101891 4.983114 4.800788 5.869082 6.564477 6.790785 5.312650 7.293279 6.649077 7.268382 5.908017 7.266604 4.930622 5.753725 6.639759 7.093074 8.266438 8.126651 1.805054 0.000000 3.593161 6.105663 2.702175 2.127420 4.112070 4.456221 4.644683 5.747945 5.067099 3.234238 4.858148 5.988570 5.347188 6.222450 2.753325 6.300221 1.101764 5.138241 3.890610 5.853416 6.594584 6.110996 4.609768 6.406838 6.089412 6.790508 4.524558 6.038184 5.686667 6.460712 7.232506 5.974599 7.195161 6.761332 1.811434 1.787503 0.000000 6.107138 3.620786 2.693263 4.109283 2.126162 4.458440 4.645383 5.753316 6.139571 4.858251 3.247105 4.686699 6.681976 6.229237 2.747570 8.207264 5.131374 1.101590 4.095899 6.596586 5.864681 6.809584 6.516695 5.285498 3.825864 5.425695 6.312949 6.593821 6.451890 5.706213 7.246353 8.522825 8.732223 8.733841 6.082296 5.277309 5.130972 0.000000 5.936212 3.491238 2.738604 4.025054 2.133508 4.546049 5.304437 5.618419 6.770432 4.766134 3.211453 5.560325 7.606611 5.636087 2.740938 9.064552 4.990237 1.102118 4.957261 6.556729 5.863821 7.379133 6.933751 6.385768 4.801215 6.084390 7.286904 7.702100 5.738476 4.935243 6.639923 9.215894 9.549190 9.730406 5.915830 4.824978 5.296531 1.787449 0.000000 6.033436 2.284673 3.815318 4.498694 2.092688 4.024301 4.559676 4.935133 6.105890 4.810449 2.515750 4.354670 6.970238 5.208302 3.361248 8.457508 5.783184 1.099171 4.441478 5.941434 4.855011 6.524066 6.512649 5.186647 3.446123 4.751895 6.870023 6.870748 5.645546 4.487932 6.107519 8.781286 8.781788 9.143625 6.575295 5.913145 6.086633 1.812583 1.803738 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.556255"
                                 y3="0.977997"
                                 z3="2.141635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.523233"
                                 y3="-2.391009"
                                 z3="-0.45014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.729847"
                                 y3="2.076416"
                                 z3="-0.973319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.038048"
                                 y3="1.552726"
                                 z3="0.547374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.073203"
                                 y3="-0.157197"
                                 z3="-0.802089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.038892"
                                 y3="-0.712275"
                                 z3="0.432734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.119777"
                                 y3="-0.445879"
                                 z3="-0.745357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.527982"
                                 y3="-1.79319"
                                 z3="1.433107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.526323"
                                 y3="-0.099132"
                                 z3="-0.177659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.132331"
                                 y3="0.63926"
                                 z3="1.14157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.246606"
                                 y3="-1.176451"
                                 z3="-0.265764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.207301"
                                 y3="-1.627014"
                                 z3="-1.742163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.389265"
                                 y3="0.714102"
                                 z3="-1.173551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.462063"
                                 y3="-2.08979"
                                 z3="2.580793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.974843"
                                 y3="1.210333"
                                 z3="-0.456176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.797999"
                                 y3="1.012096"
                                 z3="-0.615926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.082707"
                                 y3="2.954391"
                                 z3="1.03063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.190413"
                                 y3="-0.523901"
                                 z3="-1.706135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.752914"
                                 y3="0.44257"
                                 z3="-1.303616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.484169"
                                 y3="-1.45098"
                                 z3="1.862796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.716215"
                                 y3="-2.722085"
                                 z3="0.867357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.057851"
                                 y3="-1.037447"
                                 z3="0.078842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.438428"
                                 y3="0.481341"
                                 z3="0.760059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.99926"
                                 y3="-1.418413"
                                 z3="-2.483276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.26752"
                                 y3="-1.793388"
                                 z3="-2.29515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.465937"
                                 y3="-2.570253"
                                 z3="-1.229918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.873423"
                                 y3="1.668698"
                                 z3="-1.404783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.484306"
                                 y3="0.16926"
                                 z3="-2.133927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.650678"
                                 y3="-1.187691"
                                 z3="3.1893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.422376"
                                 y3="-2.474832"
                                 z3="2.195795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.041098"
                                 y3="-2.859736"
                                 z3="3.252155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.737005"
                                 y3="1.578875"
                                 z3="0.331914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.350196"
                                 y3="0.075649"
                                 z3="-0.411403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.3959"
                                 y3="1.607961"
                                 z3="-1.329525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.327681"
                                 y3="3.051528"
                                 z3="1.823416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.083453"
                                 y3="3.188942"
                                 z3="1.427689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.867575"
                                 y3="3.644521"
                                 z3="0.199172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.086264"
                                 y3="0.010335"
                                 z3="-2.663864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.156282"
                                 y3="-0.244349"
                                 z3="-1.254903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.145824"
                                 y3="-1.611736"
                                 z3="-1.857146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5036219 0.3256290 0.2926764</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= 11628 NPrTT= 58414 LenC2= 10788 LenP2D= 34939.</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= 224 RedAO= T EigKep= 1.89D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 221 221 222 222 222 MxSgAt= 40 MxSgA2= 40.</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">-842.150743928915</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.619035105747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.531708823169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.392562821991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.773527716245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.716796204054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324233382063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.722755963397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005959759343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724204837703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001448874306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724402394697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197556994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724488209796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085815099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724497876661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009666865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724395501316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102375345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724395817960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724396034519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724396108195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724396159771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724396161187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724396161262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724396161302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.724396161276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-842.724396161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.386013353261e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.922942608665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762404979789e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323400470.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172670 IEndB=      172670 NGot=  4160749568 MDV=  3843044299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044299 LenY=  3842993682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 4160748940 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=323239463.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.52D+02 6.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.51D+02 2.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.08D-01 5.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.36D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.42D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.13D-12 7.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.31D-16 1.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 550 with 123 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 161.95 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">174.607 -5.789 166.205 13.217 -0.274 145.048</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">277.942 -24.216 320.463 54.201 -3.832 260.552</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">PT2518.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 07:22:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.76800 -18.76760 -18.76679 -14.07335 -14.07299 -10.05822 -10.03070 -10.02993 -9.95202 -9.93733 -9.93730 -9.93314 -9.89966 -9.89818 -9.89564 -9.89225 -9.88510 -9.87890 -1.00669 -0.97924 -0.97644 -0.89191 -0.86838 -0.77409 -0.72186 -0.68685 -0.68282 -0.65568 -0.65401 -0.61718 -0.60406 -0.58653 -0.55236 -0.54336 -0.51672 -0.50891 -0.46790 -0.46119 -0.42673 -0.42525 -0.42122 -0.41849 -0.40063 -0.39906 -0.39632 -0.39421 -0.38398 -0.37334 -0.36470 -0.35954 -0.35856 -0.35739 -0.34950 -0.34651 -0.34164 -0.33601 -0.32612 -0.31618 -0.30732 -0.30357 -0.29327 -0.28978 -0.28560 -0.28178 -0.25596 -0.25432 -0.24503 -0.24072 -0.21841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.09346 -0.05312 -0.00870 0.05615 0.06540 0.07609 0.08013 0.08299 0.09085 0.09838 0.10710 0.11010 0.11909 0.12276 0.12663 0.12844 0.13312 0.14520 0.14894 0.15381 0.15645 0.16057 0.16172 0.16457 0.16816 0.17023 0.17777 0.17840 0.18202 0.18686 0.19282 0.19694 0.20291 0.21186 0.21572 0.21861 0.22592 0.22755 0.23520 0.24550 0.24635 0.24927 0.26386 0.26532 0.27077 0.27383 0.27653 0.28814 0.29335 0.30361 0.31271 0.31356 0.32452 0.32746 0.34645 0.35397 0.35809 0.36986 0.37726 0.39029 0.39718 0.40290 0.40875 0.41438 0.42197 0.43613 0.45131 0.45702 0.46664 0.47959 0.48422 0.49908 0.50218 0.51877 0.52306 0.54143 0.55164 0.57176 0.58804 0.60512 0.61612 0.62554 0.64738 0.66653 0.68383 0.69787 0.72146 0.75644 0.76559 0.77433 0.80015 0.81733 0.84142 0.85764 0.87563 0.88088 0.88780 0.91641 0.92781 0.93292 0.94333 0.95614 0.96010 0.98603 0.99279 1.01452 1.02557 1.02941 1.04594 1.06852 1.07568 1.08222 1.08947 1.10252 1.11435 1.12210 1.12697 1.14476 1.15972 1.16828 1.18714 1.19580 1.20235 1.23334 1.24425 1.26469 1.26669 1.29841 1.30674 1.38598 1.42887 1.45597 1.47347 1.54424 1.67454 1.75310 1.78360 22.34739 22.41059 22.50092 22.54150 22.55031 22.55803 22.58538 22.60788 22.64457 22.66687 22.68602 22.69218 22.69922 31.48586 31.51257 41.53195 41.56672 41.58010</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N 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="40">-0.230337 -0.221517 -0.239427 -0.196400 -0.188323 0.098357 -0.045580 -0.412060 -0.402536 0.168952 0.154696 -0.749559 -0.381967 -0.738749 0.204978 -0.695488 -0.604421 -0.604653 0.209223 0.240452 0.219189 0.201991 0.246955 0.220854 0.241227 0.226646 0.197621 0.198660 0.236222 0.239941 0.216918 0.215972 0.212081 0.217809 0.267403 0.251869 0.252279 0.252347 0.251783 0.266590</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.230337 -0.221517 -0.239427 -0.196400 -0.188323 0.098357 0.163644 0.047582 0.046409 0.168952 0.154696 -0.060832 0.014313 -0.045668 0.204978 -0.049626 0.167131 0.166067</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">4.38926479e-01 1.59422499e-01 -4.65243652e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74607228e+02 -5.78906267e+00 1.66205311e+02 1.32170599e+01 -2.73744245e-01 1.45048315e+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">-17.1577 -12.7666 -0.0006 -0.0004 0.0001 4.7048 29.7408 53.6592 59.0330</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">29.1261 53.5872 58.9852 66.3205 82.0277 93.9855 103.7708 112.7503 123.8595 129.8445 159.7927 174.3088 187.0332 200.2295 214.4986 230.4694 248.4414 286.8723 295.7823 302.5072 309.6291 320.3791 358.4688 375.3788 384.6859 392.4405 426.7508 448.5449 472.3632 508.3299 575.7636 646.5234 681.7959 697.1321 714.7635 716.1542 740.9554 789.8557 836.5650 854.9755 881.4209 909.9002 910.2950 934.8785 963.4266 997.6755 1006.7913 1017.1161 1053.8137 1061.1407 1065.8931 1087.4882 1097.3233 1116.4868 1130.1012 1130.3718 1165.4513 1174.2742 1193.5912 1224.3133 1238.2027 1247.9381 1278.1267 1295.1731 1302.4753 1317.5863 1325.8659 1327.5861 1340.1655 1350.1931 1355.1681 1388.8236 1390.4204 1397.5043 1420.8427 1434.1348 1448.9727 1465.7453 1468.9302 1472.8055 1473.6585 1476.0411 1478.6548 1479.8697 1481.2453 1483.5661 1485.5420 1487.2432 1490.8815 1586.5353 1590.9700 1647.2564 2959.1377 2966.8062 2974.9873 2983.4139 2989.4880 2991.6045 3012.4117 3016.7610 3017.1623 3028.3831 3047.9300 3072.3463 3074.7195 3078.8461 3081.3473 3082.1217 3093.8119 3104.1182 3109.5817 3109.8886 3145.0342 3145.8255</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.9324 3.4189 3.0942 1.8837 2.7525 1.1545 1.1741 2.0958 2.4642 2.7724 2.4772 5.6805 2.7129 1.4295 1.3863 1.3642 2.9652 3.4167 4.0390 1.9182 2.9020 2.9366 3.9460 2.9637 6.1788 7.7536 3.6621 10.1125 3.2196 4.4207 3.9349 8.0113 4.4668 4.8578 4.9197 4.8886 1.1150 1.7932 3.1293 1.4935 1.7562 2.8219 3.0148 2.2770 1.9397 1.5701 2.3475 2.0814 2.4350 2.4827 2.2621 2.0885 2.1311 2.2863 1.3106 1.3076 2.0903 2.6195 3.4262 4.2471 1.3853 2.9965 1.2937 1.1423 1.2325 1.3420 1.3121 2.5786 1.8033 3.9650 1.4507 1.2086 1.2108 1.1910 1.1840 1.3658 1.0835 1.0627 1.0624 1.0609 1.0518 1.0431 1.0623 1.0524 1.0589 1.0892 1.0502 1.0457 1.0846 9.6470 9.2946 9.4745 1.0813 1.0589 1.0366 1.0615 1.0356 1.0364 1.0985 1.0330 1.0331 1.0606 1.1020 1.1007 1.0996 1.0999 1.0986 1.0987 1.0995 1.1029 1.1025 1.1025 1.1023 1.1022</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0020 0.0058 0.0063 0.0049 0.0109 0.0060 0.0074 0.0157 0.0223 0.0275 0.0373 0.1017 0.0559 0.0338 0.0376 0.0427 0.1078 0.1657 0.2082 0.1034 0.1639 0.1776 0.2988 0.2461 0.5387 0.7036 0.3929 1.1987 0.4233 0.6730 0.7685 1.9730 1.2234 1.3910 1.4809 1.4772 0.3607 0.6591 1.2903 0.6432 0.8039 1.3765 1.4719 1.1725 1.0608 0.9208 1.4020 1.2686 1.5932 1.6471 1.5142 1.4552 1.5119 1.6791 0.9862 0.9844 1.6728 2.1282 2.8759 3.7508 1.2514 2.7494 1.2452 1.1290 1.2319 1.3726 1.3590 2.6777 1.9082 4.2588 1.5697 1.3735 1.3792 1.3705 1.4083 1.6551 1.3403 1.3452 1.3507 1.3558 1.3457 1.3390 1.3685 1.3580 1.3689 1.4124 1.3655 1.3628 1.4204 14.3068 13.8614 15.1471 5.5786 5.4916 5.4056 5.5669 5.4528 5.4647 5.8735 5.5391 5.5409 5.7309 6.0318 6.1216 6.1251 6.1431 6.1457 6.1491 6.2005 6.2611 6.2808 6.2825 6.4239 6.4266</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1207 0.2513 0.2360 0.1078 0.2119 2.0053 1.8237 0.0487 7.4297 0.5270 0.5883 5.4469 0.5142 0.0837 0.4724 0.4199 3.1128 0.4962 0.9541 2.0357 4.1608 3.5649 12.0637 3.8520 21.1765 14.1050 8.5276 3.3886 10.5646 4.9679 1.6009 2.8024 2.0021 0.9283 8.6112 10.0386 7.4569 0.4288 4.0342 2.0915 6.0922 7.4631 7.3285 1.3640 28.8677 2.6373 2.0813 13.1610 52.3045 27.2778 20.9744 10.5909 38.1502 1.4610 0.0589 0.2127 6.9550 9.6363 4.4786 51.3171 2.1511 25.5980 9.4622 8.6824 14.6350 0.6867 2.4441 136.4948 74.5168 139.8732 7.8683 17.3137 10.6705 27.0901 36.2390 226.8293 21.4007 7.4089 1.5643 6.9756 31.8732 12.2684 2.5647 3.9903 15.6120 13.4306 8.9114 14.1775 18.1090 264.9357 497.6968 16.9356 8.9043 17.7623 33.4249 52.0176 29.2906 16.9762 9.4646 23.7277 24.2522 13.3253 13.0654 64.7986 43.1002 6.1513 30.5462 28.8610 33.8653 22.3752 1.6600 26.6636 0.5624 0.6030</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="114">41.91 77.10 84.87 95.42 118.02 135.22 149.30 162.22 178.21 186.82 229.91 250.79 269.10 288.09 308.62 331.59 357.45 412.74 425.56 435.24 445.49 460.95 515.76 540.09 553.48 564.63 614.00 645.36 679.62 731.37 828.39 930.20 980.95 1003.02 1028.38 1030.38 1066.07 1136.42 1203.63 1230.12 1268.17 1309.14 1309.71 1345.08 1386.15 1435.43 1448.55 1463.40 1516.20 1526.74 1533.58 1564.65 1578.80 1606.37 1625.96 1626.35 1676.82 1689.52 1717.31 1761.51 1781.50 1795.50 1838.94 1863.46 1873.97 1895.71 1907.62 1910.10 1928.20 1942.62 1949.78 1998.20 2000.50 2010.69 2044.27 2063.40 2084.75 2108.88 2113.46 2119.04 2120.26 2123.69 2127.45 2129.20 2131.18 2134.52 2137.36 2139.81 2145.04 2282.67 2289.05 2370.03 4257.53 4268.57 4280.34 4292.46 4301.20 4304.25 4334.18 4340.44 4341.02 4357.16 4385.29 4420.42 4423.83 4429.77 4433.37 4434.48 4451.30 4466.13 4473.99 4474.43 4525.00 4526.14</array>
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-842.387133</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-842.366378</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-842.365434</scalar>
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                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">149.285</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.888</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.491</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.260</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.842</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.575</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.382</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.840</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.005</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.875</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.765</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.308</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.058</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.021</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.311</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.232</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.084</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.493</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.441057e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.644494</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">52.140875</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.844509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">18.062650</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.886088</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1156 0.4052 -1.1825</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6755</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.2906 -115.5470 -112.1603</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3757 -4.3775 1.6009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0420 -3.2144 0.1724 0.3757 -4.3775 1.6009</array>
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               </property>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-842.7243962</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.173E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.227E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3372628</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3580183</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4277574 0.1645655 0.4737778</array>
                  <array dataType="xsd:double"
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                        x3="1.29875"
                        y3="-2.50451"
                        z3="0.354392"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.767068"
                        y3="1.85759"
                        z3="1.064074"/>
                  <atom elementType="N"
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                        z3="-0.469709"/>
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                        x3="1.979872"
                        y3="-0.32415"
                        z3="0.799766"/>
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                        z3="-0.447765"/>
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                        z3="-1.491499"/>
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                        y3="0.030526"
                        z3="0.200375"/>
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                        z3="-1.098437"/>
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                        z3="1.691188"/>
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                        z3="0.697013"/>
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                        y3="2.916684"
                        z3="-0.892246"/>
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                        z3="2.231992"/>
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                        id="a26"
                        x3="-1.694042"
                        y3="-2.54181"
                        z3="1.139963"/>
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                        id="a27"
                        x3="-2.849505"
                        y3="1.760804"
                        z3="1.504274"/>
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                        id="a28"
                        x3="-3.545852"
                        y3="0.269567"
                        z3="2.17095"/>
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                        id="a29"
                        x3="0.490335"
                        y3="-1.095455"
                        z3="-3.225536"/>
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                        id="a30"
                        x3="1.187244"
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                        z3="-2.292185"/>
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                        id="a31"
                        x3="-0.216624"
                        y3="-2.724581"
                        z3="-3.357566"/>
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                        id="a32"
                        x3="-4.71901"
                        y3="1.855782"
                        z3="-0.22577"/>
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                        id="a33"
                        x3="-5.417853"
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                        z3="0.454913"/>
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                        id="a34"
                        x3="-5.371351"
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                        z3="1.438502"/>
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                        id="a35"
                        x3="0.420153"
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                        z3="-1.676491"/>
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                        id="a36"
                        x3="2.181845"
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                        id="a37"
                        x3="0.997593"
                        y3="3.581546"
                        z3="-0.030769"/>
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                        x3="3.005176"
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                        x3="4.055229"
                        y3="-0.552843"
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                        x3="2.967478"
                        y3="-1.88345"
                        z3="1.785952"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,17,18,13,8,9,7,10,11,15,6,4,5,1,2,3/E:(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s7;s9;s8;s3s4s5;s13;s4;s5;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
