<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000048910</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="1.4042" y3="1.9680" z3="0.5186"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.8828"
                        y3="2.6194"
                        z3="-1.6269"/>
                  <atom elementType="N" id="a3" x3="3.4699" y3="0.0266" z3="0.7178"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.7284"
                        y3="0.5572"
                        z3="0.7583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.5354"
                        y3="-1.7300"
                        z3="-0.7492"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.7579"
                        y3="-1.2408"
                        z3="0.0456"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3062"
                        y3="-1.9817"
                        z3="0.1336"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1104"
                        y3="-2.4425"
                        z3="-0.7042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1551"
                        y3="-2.6848"
                        z3="0.1234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1801"
                        y3="-2.2846"
                        z3="1.0792"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3566"
                        y3="-3.1213"
                        z3="-0.7158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5176"
                        y3="1.1318"
                        z3="-0.2263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7626"
                        y3="2.3345"
                        z3="0.3165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5648"
                        y3="-3.4184"
                        z3="0.1595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5682"
                        y3="2.1635"
                        z3="-0.5385"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8154"
                        y3="1.7445"
                        z3="-0.2001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.6625"
                        y3="1.2636"
                        z3="-1.1985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.2680"
                        y3="1.8313"
                        z3="1.1165"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.9622"
                        y3="0.8697"
                        z3="-0.8804"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5676"
                        y3="1.4374"
                        z3="1.4346"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4148"
                        y3="0.9567"
                        z3="0.4362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8008"
                        y3="-2.6662"
                        z3="-1.2582"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2736"
                        y3="-1.0272"
                        z3="-1.5475"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6016"
                        y3="-1.1178"
                        z3="-0.6466"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5190"
                        y3="-2.7534"
                        z3="0.8809"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0293"
                        y3="-1.0696"
                        z3="0.6740"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3739"
                        y3="-3.3657"
                        z3="-1.2349"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.1056"
                        y3="-1.6877"
                        z3="-1.4706"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4094"
                        y3="-1.7691"
                        z3="0.6706"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.9424"
                        y3="-3.4528"
                        z3="0.8777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.1423"
                        y3="0.1963"
                        z3="1.4652"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3056"
                        y3="-3.2689"
                        z3="0.6154"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.1415"
                        y3="-2.0089"
                        z3="1.5283"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.4602"
                        y3="-2.3812"
                        z3="1.8987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.1008"
                        y3="-4.0185"
                        z3="-1.2912"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.6119"
                        y3="-2.3359"
                        z3="-1.4361"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.5611"
                        y3="1.4098"
                        z3="-0.4159"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.0763"
                        y3="0.8697"
                        z3="-1.1924"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.1712"
                        y3="2.6425"
                        z3="1.2858"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8581"
                        y3="3.1975"
                        z3="-0.3531"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.8596"
                        y3="-2.5350"
                        z3="0.7343"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.3502"
                        y3="-4.2299"
                        z3="0.8623"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.4153"
                        y3="-3.7209"
                        z3="-0.4592"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.3232"
                        y3="1.1850"
                        z3="-2.2280"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.6334"
                        y3="2.2124"
                        z3="1.9123"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.6119"
                        y3="0.4939"
                        z3="-1.6667"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.9094"
                        y3="1.5115"
                        z3="2.4638"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.0562"
                        y3="0.6175"
                        z3="1.7131"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.3412"
                        y3="0.2032"
                        z3="0.0358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H28N2O2/c1-3-4-5-6-7-14(2)19-12-13-21-17(20)15-8-10-16(18)11-9-15/h8-11,14,19H,3-7,12-13,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,9,8,7,5,17,18,19,20,12,13,6,16,21,15,4,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s8;s6;s9;s3;s1s12;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s5;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/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-5085.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=000048910.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">000048910</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">13 15 15 6 12 31 21 48 49 6 7 22 23 10 24 8 25 26 9 27 28 11 29 30 32 33 34 14 35 36 13 37 38 39 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4214 1.3618 1.2212 1.4632 1.4543 1.0196 1.4103 1.0113 1.0114 1.538 1.5342 1.0982 1.0953 1.5284 1.0982 1.5311 1.0951 1.0957 1.5314 1.097 1.0972 1.5292 1.0966 1.0973 1.0953 1.0964 1.0951 1.5212 1.0961 1.0958 1.5202 1.0964 1.094 1.0961 1.0965 1.0944 1.0948 1.0944 1.4847 1.3949 1.3949 1.3948 1.0868 1.3947 1.0869 1.3949 1.087 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">13 6 6 12 21 21 48 6 6 6 7 7 22 3 3 3 5 5 10 5 5 5 8 8 25 7 7 7 9 9 27 8 8 8 11 11 29 6 6 6 32 32 33 9 9 9 14 14 35 3 3 3 13 13 37 1 1 1 12 12 39 11 11 11 41 41 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 12 31 31 48 49 49 7 22 23 22 23 23 5 10 24 10 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 32 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">116.0582 110.7046 110.5557 109.1327 120.0436 120.0246 119.9301 113.0586 108.5771 111.2554 108.6919 109.4602 105.483 110.8823 109.5861 110.1053 110.5979 108.6959 106.8884 111.1171 110.646 110.469 108.2455 108.8461 107.4059 113.4106 109.2934 109.2048 109.0741 108.8849 106.7578 113.4458 109.2188 108.7874 109.268 109.2548 106.6408 111.0392 110.3349 112.6266 107.3953 108.2363 106.9846 111.3469 109.7774 109.8275 109.119 109.4599 107.2154 110.6791 109.6431 112.2088 109.5004 107.729 106.9751 108.7473 107.6366 111.901 110.6663 111.1843 106.6436 111.0081 111.0056 110.2384 108.2989 108.1021 108.0822 125.9622 110.771 123.2668 120.006 119.9949 119.9991 120.0003 120.8877 119.1113 120.0013 121.5647 118.4304 119.9977 119.3137 120.6884 120.0016 119.3199 120.6785 120.0077 119.9922 120.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">15 15 15 13 13 12 12 12 31 31 31 6 6 6 31 31 31 48 48 49 49 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 3 3 3 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">13 13 13 15 15 6 6 6 6 6 6 12 12 12 12 12 12 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">12 39 40 2 16 5 10 24 5 10 24 13 37 38 13 37 38 19 20 19 20 3 10 24 3 10 24 3 10 24 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 9 27 28 9 27 28 9 27 28 11 29 30 11 29 30 11 29 30 14 35 36 14 35 36 14 35 36 41 42 43 41 42 43 41 42 43 1 39 40 1 39 40 1 39 40 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 4 20 4 20 4 19 4 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-90.0071 150.0601 33.2053 0.0098 -179.9414 -77.1947 160.4335 43.1364 161.7447 39.3729 -77.9242 159.9587 -79.1392 39.5828 -78.142 42.7601 161.4822 179.821 -0.1041 0.3046 -179.6205 -60.7882 60.9931 178.0464 178.5132 -59.7055 57.3478 62.8602 -175.3585 -58.3052 178.9994 -60.7233 58.0835 -60.3672 59.91 178.7169 54.3685 174.6458 -66.5474 174.3749 -66.6678 52.8028 51.8337 170.791 -69.7384 -66.3288 52.6285 172.0991 -178.9454 59.1262 -57.3243 59.3658 -62.5626 -179.0131 -57.0793 -179.0077 64.5418 178.9834 56.8361 -59.1995 -58.966 178.8867 62.8511 57.1836 -64.9638 179.0007 177.0341 56.088 -61.5568 -60.8459 178.208 60.5632 55.478 -65.4681 176.8872 59.7899 -60.7227 179.5469 -178.8791 60.6083 -59.1222 -61.8332 177.6542 57.9238 -60.7354 57.2975 175.6235 178.2779 -63.6892 54.6368 62.2774 -179.6896 -61.3637 -150.051 29.9239 29.9962 -150.0289 179.9846 0.2969 0.0096 -179.6781 -179.9831 0.7124 -0.0081 -179.3126 -0.0008 -179.8233 179.6924 -0.1301 -0.0023 -179.8839 179.3239 -0.5578 -179.9346 -0.0095 -0.1146 179.8105 179.9362 0.0111 -0.1838 179.8911</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 16653 NPrTT= 83146 LenC2= 14833 LenP2D= 45999.</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= 266 RedAO= T EigKep= 5.55D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 16 out of a maximum of 268</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="141">0.00245 0.00270 0.00355 0.00366 0.00387 0.00462 0.00481 0.00565 0.00614 0.00920 0.01265 0.01453 0.01556 0.01575 0.01804 0.01976 0.02050 0.02155 0.02157 0.02159 0.02160 0.02168 0.02212 0.02247 0.02916 0.03405 0.03472 0.03486 0.03546 0.03937 0.04339 0.04741 0.04811 0.04821 0.04849 0.04877 0.04919 0.05378 0.05530 0.05565 0.05579 0.05593 0.05622 0.05698 0.05988 0.06680 0.08247 0.08435 0.08441 0.08452 0.08681 0.08946 0.09350 0.11995 0.12222 0.12282 0.12303 0.12355 0.12514 0.12532 0.13254 0.13939 0.15441 0.15968 0.15994 0.16000 0.16000 0.16001 0.16005 0.16009 0.16020 0.16028 0.16057 0.16097 0.17588 0.18777 0.21750 0.21916 0.21953 0.22005 0.22044 0.22395 0.22949 0.23074 0.23898 0.24364 0.24925 0.24998 0.25418 0.26924 0.28907 0.29232 0.29278 0.29356 0.29523 0.29837 0.30204 0.31448 0.32177 0.33556 0.33869 0.33927 0.34001 0.34010 0.34016 0.34039 0.34062 0.34093 0.34114 0.34137 0.34161 0.34191 0.34205 0.34222 0.34239 0.34272 0.34305 0.34314 0.34369 0.34464 0.35078 0.35161 0.35171 0.35188 0.36075 0.37594 0.38207 0.41944 0.42275 0.42910 0.44378 0.45180 0.45745 0.45765 0.46053 0.46494 0.46533 0.52979 0.53444 0.90762 1.05784</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.88253740D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00120729 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000069 0.000015 0.005484 0.001207</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.603942e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">13 15 15 6 12 31 21 48 49 6 7 22 23 10 24 8 25 26 9 27 28 11 29 30 32 33 34 14 35 36 13 37 38 39 40 41 42 43 16 17 18 19 44 20 45 21 46 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4842 1.4046 1.2616 1.4855 1.4702 1.0283 1.391 1.0162 1.0162 1.5564 1.5451 1.1099 1.1094 1.5433 1.1217 1.5455 1.1094 1.1073 1.5456 1.1113 1.1105 1.5457 1.1096 1.111 1.1044 1.1073 1.1043 1.5446 1.1097 1.1093 1.5364 1.1222 1.1027 1.1037 1.1054 1.1067 1.1069 1.1064 1.4791 1.4217 1.4216 1.4018 1.0953 1.4028 1.0935 1.4288 1.0968 1.4285 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">13 6 6 12 21 21 48 6 6 6 7 7 22 3 3 3 5 5 10 5 5 5 8 8 25 7 7 7 9 9 27 8 8 8 11 11 29 6 6 6 32 32 33 9 9 9 14 14 35 3 3 3 13 13 37 1 1 1 12 12 39 11 11 11 41 41 42 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 12 31 31 48 49 49 7 22 23 22 23 23 5 10 24 10 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 32 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 41 42 43 42 43 43 2 16 16 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">115.9299 117.0879 111.9784 112.286 120.9368 120.8882 118.1735 114.863 107.8862 109.0178 110.2737 108.6242 105.787 111.1255 108.5198 110.8492 112.0147 106.6905 107.5914 112.7282 110.0859 108.313 109.0213 109.7474 106.7697 113.228 109.7595 109.0178 109.3497 108.9637 106.2827 113.304 109.0538 109.4172 109.1294 109.2683 106.4376 110.7038 111.0621 110.5285 107.8274 108.4599 108.1555 113.0487 109.274 108.8957 109.6164 109.4055 106.3796 112.4673 113.514 109.2411 106.9025 108.2233 106.1816 112.4583 103.6212 109.0856 111.7807 109.5314 110.2164 110.699 110.9577 111.5556 107.7873 107.9521 107.7352 122.4253 112.011 125.5636 118.6834 122.4975 118.8117 120.9369 118.3372 120.7256 120.7329 118.8335 120.4323 120.2737 120.1187 119.6073 120.4437 120.0227 119.5325 120.5995 120.5992 118.8005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">15 15 15 13 13 12 12 12 31 31 31 6 6 6 31 31 31 48 48 49 49 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 3 3 3 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 2 2 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">13 13 13 15 15 6 6 6 6 6 6 12 12 12 12 12 12 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">12 39 40 2 16 5 10 24 5 10 24 13 37 38 13 37 38 19 20 19 20 3 10 24 3 10 24 3 10 24 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 9 27 28 9 27 28 9 27 28 11 29 30 11 29 30 11 29 30 14 35 36 14 35 36 14 35 36 41 42 43 41 42 43 41 42 43 1 39 40 1 39 40 1 39 40 17 18 17 18 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 4 20 4 20 4 19 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-77.9124 161.2043 43.8114 -4.8916 175.0247 -72.2943 164.1168 46.1706 155.9654 32.3765 -85.5697 166.5965 -71.8664 46.4129 -61.8037 59.7333 178.0126 -179.4914 0.8449 0.0565 -179.6072 -60.5041 61.0647 178.5529 176.0707 -62.3605 55.1277 61.6383 -176.7929 -59.3047 168.1385 -69.8955 46.5039 -69.7186 52.2474 168.6467 45.7834 167.7494 -75.8512 176.2499 -63.9968 56.0529 53.1958 172.9491 -67.0012 -63.7522 56.0011 176.0508 -179.7448 57.756 -58.2798 57.6902 -64.809 179.1552 -58.9262 178.5746 62.5387 178.8671 57.1136 -58.9374 -58.4062 179.8403 63.7893 57.3717 -64.3818 179.5673 -179.038 58.5982 -57.2162 -57.3269 -179.6907 64.495 58.6836 -63.6802 -179.4945 60.5077 -59.1239 -179.2585 -177.3199 63.0485 -57.0861 -61.0273 179.3411 59.2065 -62.7256 53.3522 175.8046 172.0417 -71.8806 50.5718 58.0446 174.1223 -63.4253 178.3205 -2.676 -1.7663 177.2372 178.9213 -0.8793 -0.1195 -179.9202 -178.9291 0.6628 0.0733 179.6651 -0.0451 -179.8433 179.7508 -0.0474 0.1372 179.7644 -179.448 0.1791 -179.4172 0.2524 0.382 -179.9483 179.3711 -0.2985 -0.2579</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.4042" y3="1.9680" z3="0.5186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.8828"
                                 y3="2.6194"
                                 z3="-1.6269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="3.4699" y3="0.0266" z3="0.7178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.7284"
                                 y3="0.5572"
                                 z3="0.7583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.5354"
                                 y3="-1.7300"
                                 z3="-0.7492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.7579"
                                 y3="-1.2408"
                                 z3="0.0456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.3062"
                                 y3="-1.9817"
                                 z3="0.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1104"
                                 y3="-2.4425"
                                 z3="-0.7042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1551"
                                 y3="-2.6848"
                                 z3="0.1234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1801"
                                 y3="-2.2846"
                                 z3="1.0792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3566"
                                 y3="-3.1213"
                                 z3="-0.7158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.5176"
                                 y3="1.1318"
                                 z3="-0.2263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7626"
                                 y3="2.3345"
                                 z3="0.3165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5648"
                                 y3="-3.4184"
                                 z3="0.1595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5682"
                                 y3="2.1635"
                                 z3="-0.5385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8154"
                                 y3="1.7445"
                                 z3="-0.2001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.6625"
                                 y3="1.2636"
                                 z3="-1.1985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.2680"
                                 y3="1.8313"
                                 z3="1.1165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.9622"
                                 y3="0.8697"
                                 z3="-0.8804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5676"
                                 y3="1.4374"
                                 z3="1.4346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.4148"
                                 y3="0.9567"
                                 z3="0.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.8008"
                                 y3="-2.6662"
                                 z3="-1.2582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2736"
                                 y3="-1.0272"
                                 z3="-1.5475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.6016"
                                 y3="-1.1178"
                                 z3="-0.6466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.5190"
                                 y3="-2.7534"
                                 z3="0.8809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0293"
                                 y3="-1.0696"
                                 z3="0.6740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.3739"
                                 y3="-3.3657"
                                 z3="-1.2349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.1056"
                                 y3="-1.6877"
                                 z3="-1.4706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4094"
                                 y3="-1.7691"
                                 z3="0.6706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.9424"
                                 y3="-3.4528"
                                 z3="0.8777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.1423"
                                 y3="0.1963"
                                 z3="1.4652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3056"
                                 y3="-3.2689"
                                 z3="0.6154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.1415"
                                 y3="-2.0089"
                                 z3="1.5283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.4602"
                                 y3="-2.3812"
                                 z3="1.8987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.1008"
                                 y3="-4.0185"
                                 z3="-1.2912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.6119"
                                 y3="-2.3359"
                                 z3="-1.4361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.5611"
                                 y3="1.4098"
                                 z3="-0.4159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.0763"
                                 y3="0.8697"
                                 z3="-1.1924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.1712"
                                 y3="2.6425"
                                 z3="1.2858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.8581"
                                 y3="3.1975"
                                 z3="-0.3531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.8596"
                                 y3="-2.5350"
                                 z3="0.7343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.3502"
                                 y3="-4.2299"
                                 z3="0.8623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.4153"
                                 y3="-3.7209"
                                 z3="-0.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.3232"
                                 y3="1.1850"
                                 z3="-2.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.6334"
                                 y3="2.2124"
                                 z3="1.9123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.6119"
                                 y3="0.4939"
                                 z3="-1.6667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.9094"
                                 y3="1.5115"
                                 z3="2.4638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.0562"
                                 y3="0.6175"
                                 z3="1.7131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.3412"
                                 y3="0.2032"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-3-4-5-6-7-14(2)19-12-13-21-17(20)15-8-10-16(18)11-9-15/h8-11,14,19H,3-7,12-13,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,9,8,7,5,17,18,19,20,12,13,6,16,21,15,4,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s8;s6;s9;s3;s1s12;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s5;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="266">1.13230 0.85933 0.94732 0.88104 1.02261 1.25323 1.18645 0.16284 0.44034 0.32989 1.13245 0.85923 0.96988 0.84515 1.29287 1.03479 1.08179 0.41497 0.35632 0.25078 1.15937 0.83091 0.83646 0.79288 1.18486 0.90720 0.96221 0.39222 0.07702 0.14892 1.15903 0.83139 0.80997 0.76454 0.97578 1.18857 0.98760 0.24101 0.52792 0.21905 1.17428 0.81413 0.72632 0.61207 0.87104 0.91104 0.88951 0.04852 0.22362 0.15896 1.17434 0.81410 0.73124 0.55720 0.90707 0.81430 0.87950 0.13499 -0.03186 0.05370 1.17424 0.81419 0.72294 0.61567 0.86318 0.93203 0.88628 0.05765 0.18816 0.13141 1.17426 0.81416 0.72372 0.61337 0.87398 0.91445 0.88490 0.04771 0.17752 0.15460 1.17427 0.81418 0.72586 0.60331 0.86993 0.92035 0.88303 0.04664 0.17940 0.14339 1.17421 0.81427 0.72488 0.70296 0.92157 0.90247 0.90454 0.23153 0.20307 0.21233 1.17426 0.81424 0.72617 0.59327 0.86921 0.91835 0.88699 0.05960 0.18506 0.14339 1.17425 0.81419 0.73372 0.62218 0.93273 0.84386 0.89325 0.21629 0.04353 0.15132 1.17430 0.81412 0.74558 0.59920 0.71525 0.93862 0.97536 0.03941 0.13324 0.20733 1.17422 0.81431 0.72626 0.67378 0.89450 0.92241 0.90511 0.17771 0.23515 0.19572 1.17449 0.81382 0.80391 0.20737 0.90278 0.77061 0.82599 0.08491 0.16078 0.10542 1.17424 0.81391 0.75103 0.42649 0.88854 0.83977 0.92696 -0.04505 0.17898 -0.23704 1.17437 0.81397 0.75440 0.54662 0.90639 0.76907 0.94894 0.08703 0.20179 0.18559 1.17437 0.81396 0.75510 0.54727 0.92003 0.76946 0.93379 0.08831 0.22802 0.10888 1.17427 0.81411 0.74524 0.52093 0.91918 0.83239 0.90935 0.17167 0.25630 0.07233 1.17427 0.81410 0.74436 0.52386 0.91333 0.82622 0.92108 0.12113 0.23654 0.14784 1.17443 0.81405 0.77333 0.28519 0.82722 0.79072 0.95332 -0.05316 0.12930 -0.22246 0.51847 0.28324 0.52164 0.26913 0.52691 0.27587 0.52202 0.27682 0.51427 0.23756 0.52018 0.29617 0.51992 0.28431 0.51805 0.27035 0.51933 0.29767 0.51484 0.23869 0.51421 0.26533 0.51641 0.27625 0.51368 0.24281 0.51986 0.28292 0.52037 0.27573 0.52118 0.27054 0.51901 0.22505 0.51953 0.26235 0.51340 0.25634 0.51569 0.26169 0.51585 0.27202 0.51710 0.27247 0.51669 0.21988 0.51672 0.22353 0.51891 0.25175 0.51932 0.25360 0.49741 0.19847 0.49715 0.19699</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0703 -1.2449 2.1092</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6728</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.8161 -135.8235 -127.2263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1657 0.1115 8.7559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.8059 -16.2015 -7.6043 2.1657 0.1115 8.7559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.1062 33.3195 15.4290 25.7638 34.7933 27.6342 -27.2087 14.5780 22.8523 1.5684</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5064.5865 -3416.3470 -715.5373 21.6461 -26.1133 -16.8968 55.0306 -26.3798 35.0641 -1601.9389 -1011.8054 -722.2132 51.3367 13.9897 -42.9876</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.346263"
                                 y3="2.144297"
                                 z3="0.41894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.786918"
                                 y3="2.234798"
                                 z3="-1.849125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.528282"
                                 y3="0.064294"
                                 z3="0.606281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.858387"
                                 y3="0.620841"
                                 z3="0.971114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.737497"
                                 y3="-1.980101"
                                 z3="-0.61466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.898388"
                                 y3="-1.308104"
                                 z3="0.174678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.420848"
                                 y3="-2.140893"
                                 z3="0.177734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.227517"
                                 y3="-2.536523"
                                 z3="-0.721099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.097283"
                                 y3="-2.6944"
                                 z3="0.059163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.297447"
                                 y3="-2.123596"
                                 z3="1.422716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.297634"
                                 y3="-3.062887"
                                 z3="-0.842206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.463495"
                                 y3="1.099201"
                                 z3="-0.435903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.764534"
                                 y3="2.378437"
                                 z3="0.049568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.622849"
                                 y3="-3.196002"
                                 z3="-0.059991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.441473"
                                 y3="2.044076"
                                 z3="-0.650777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.921096"
                                 y3="1.69484"
                                 z3="-0.193459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.959629"
                                 y3="1.592283"
                                 z3="-1.159017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.226397"
                                 y3="1.437966"
                                 z3="1.171027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.263308"
                                 y3="1.242207"
                                 z3="-0.780801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.527638"
                                 y3="1.087847"
                                 z3="1.56085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.569885"
                                 y3="0.98048"
                                 z3="0.589921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.095013"
                                 y3="-2.968546"
                                 z3="-0.971091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.53065"
                                 y3="-1.38637"
                                 z3="-1.528753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.784423"
                                 y3="-1.285083"
                                 z3="-0.512812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.544889"
                                 y3="-2.905984"
                                 z3="0.971535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.203002"
                                 y3="-1.182911"
                                 z3="0.688579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.456429"
                                 y3="-3.484686"
                                 z3="-1.253667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.093831"
                                 y3="-1.762805"
                                 z3="-1.506358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.319553"
                                 y3="-1.746361"
                                 z3="0.591112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.974222"
                                 y3="-3.472871"
                                 z3="0.842215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.069791"
                                 y3="0.369249"
                                 z3="1.425559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.515797"
                                 y3="-3.17153"
                                 z3="1.150984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.202684"
                                 y3="-1.701729"
                                 z3="1.901041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.4810"
                                 y3="-2.118015"
                                 z3="2.166307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.080144"
                                 y3="-4.013812"
                                 z3="-1.371208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.409201"
                                 y3="-2.286796"
                                 z3="-1.626945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.47019"
                                 y3="1.405412"
                                 z3="-0.826013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.904206"
                                 y3="0.708145"
                                 z3="-1.302087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.215449"
                                 y3="2.763402"
                                 z3="0.980539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.809355"
                                 y3="3.147587"
                                 z3="-0.743058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.881826"
                                 y3="-2.241237"
                                 z3="0.436169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.543628"
                                 y3="-3.973719"
                                 z3="0.723673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.461941"
                                 y3="-3.472828"
                                 z3="-0.725959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.715487"
                                 y3="1.790537"
                                 z3="-2.208201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.426668"
                                 y3="1.51133"
                                 z3="1.913237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.053688"
                                 y3="1.164475"
                                 z3="-1.537234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.749381"
                                 y3="0.888387"
                                 z3="2.616367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.083895"
                                 y3="0.441009"
                                 z3="1.945494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.601732"
                                 y3="0.537388"
                                 z3="0.283322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-3-4-5-6-7-14(2)19-12-13-21-17(20)15-8-10-16(18)11-9-15/h8-11,14,19H,3-7,12-13,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,9,8,7,5,17,18,19,20,12,13,6,16,21,15,4,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s8;s6;s9;s3;s1s12;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s5;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.337771 0.000000 3.020384 4.272608 0.000000 6.412760 6.513684 8.413030 0.000000 4.473758 4.805625 2.509101 8.183949 0.000000 4.300241 5.131196 1.485508 9.002013 1.556374 0.000000 4.292621 4.863815 3.080225 6.905462 1.545091 2.613762 0.000000 4.945843 4.934661 4.406954 6.220849 2.573118 3.973251 1.545465 0.000000 5.432618 5.611485 5.413463 5.095917 3.958509 5.185739 2.580971 1.545584 0.000000 5.285070 6.482619 2.458667 9.568969 2.570007 1.543333 3.134502 4.618526 5.593586 0.000000 6.479448 6.212393 6.768950 4.838950 5.155265 6.519510 3.964525 2.582270 1.545669 7.036138 0.000000 2.511106 3.232776 1.470162 8.453534 3.168774 2.521321 3.879068 4.875590 5.952915 3.812658 7.118896 0.000000 1.484166 2.745292 2.499700 7.877012 4.408943 3.858997 4.716595 5.584552 6.375531 4.950117 7.485240 1.536448 0.000000 7.310284 7.220848 7.887467 4.142224 6.499237 7.758107 5.158357 3.961981 2.577651 8.128934 1.544595 8.294959 8.478504 0.000000 1.404629 1.261644 3.876612 5.722293 4.633252 4.885565 4.377164 4.586132 5.032388 6.044617 5.798312 3.173575 2.449264 6.657789 0.000000 2.391226 2.439281 4.805750 4.244051 5.202682 5.690397 4.509471 4.416124 4.400032 6.665258 4.995167 4.431501 3.756359 5.589063 1.479087 0.000000 3.704537 2.903894 5.963908 3.726118 5.926318 6.671383 5.210674 4.692806 4.539080 7.721664 4.678165 5.493296 4.939275 5.186697 2.495539 1.421749 0.000000 2.771844 3.716140 4.981254 3.728137 5.530309 5.898901 4.561006 4.635793 4.281280 6.577304 5.045626 4.969112 4.250845 5.360229 2.543251 1.421624 2.447559 0.000000 4.847813 4.304752 7.031158 2.449404 6.813261 7.662044 5.857087 5.144728 4.571004 8.564411 4.412497 6.737157 6.189944 4.510713 3.792796 2.456788 1.401848 2.827890 0.000000 4.174584 4.891800 6.215548 2.449137 6.470455 6.996846 5.284724 5.092567 4.313510 7.544152 4.801685 6.315127 5.653024 4.709350 3.823779 2.454999 2.823963 1.402773 2.459343 0.000000 5.054920 5.148203 7.157070 1.391002 7.071005 7.822093 5.900871 5.339321 4.460964 8.498455 4.474196 7.108786 6.509311 4.227079 4.331462 2.853083 2.454793 2.457420 1.428765 1.428465 0.000000 5.579559 5.759604 3.445859 8.939375 1.109904 2.171466 2.192633 2.910614 4.325728 2.808932 5.395012 4.119317 5.453549 6.783178 5.680692 6.203306 6.810719 6.533040 7.628558 7.381006 7.902685 0.000000 4.202604 4.031885 2.767321 8.054569 1.109445 2.185980 2.170959 2.698069 4.170649 3.517989 5.156974 2.870990 4.088957 6.580089 4.111381 4.815745 5.401081 5.420432 6.406153 6.422902 6.878028 1.769965 0.000000 4.944669 5.491388 2.156636 9.940742 2.164099 1.121709 3.538771 4.730208 6.075178 2.164837 7.309215 2.726826 4.221090 8.633590 5.473897 6.444755 7.360642 6.810306 8.439490 7.962230 8.726010 2.428615 2.474245 0.000000 5.084304 5.912553 3.590238 7.310296 2.189883 2.954176 1.109446 2.176460 2.803259 2.896941 4.251971 4.658695 5.501151 5.277658 5.324708 5.348445 6.087307 5.156523 6.587634 5.734409 6.435149 2.486080 3.087457 3.914739 0.000000 3.341188 4.277125 2.639929 6.330385 2.165322 2.746793 1.107317 2.184269 2.823486 3.316540 4.258177 3.403281 3.940801 5.282209 3.575925 3.683915 4.595383 3.606069 5.290387 4.453635 5.241225 3.085888 2.592413 3.778936 1.779307 0.000000 5.939264 5.759886 5.048856 7.074763 2.806310 4.315641 2.187416 1.111324 2.182223 4.875347 2.816395 5.542851 6.434437 4.260130 5.561556 5.463433 5.623336 5.739647 6.033536 6.142818 6.288698 2.703401 2.963274 4.911073 2.543848 3.102879 0.000000 4.532196 4.071694 4.426849 6.028606 2.798448 4.184171 2.177174 1.110469 2.176574 5.136149 2.801860 4.548801 5.167538 4.237893 3.917297 3.835243 3.948919 4.376794 4.563651 4.940251 5.034164 3.278325 2.465824 4.818402 3.090692 2.526714 1.777696 0.000000 4.719474 5.122656 5.174960 4.274504 4.238888 5.252846 2.799345 2.177081 1.109573 5.690743 2.178138 5.659464 5.829836 2.798316 4.360150 3.551926 3.823505 3.238042 3.819930 3.229952 3.535485 4.839691 4.409930 6.220124 3.113595 2.586553 3.095011 2.529289 0.000000 6.092322 6.551519 5.730597 5.644628 4.257664 5.373466 2.819939 2.182859 1.111005 5.472478 2.181004 6.498519 6.988876 2.811736 5.888116 5.270738 5.534594 4.928289 5.486898 4.871312 5.160761 4.483424 4.717955 6.307495 2.585344 3.163514 2.537641 3.095295 1.778523 0.000000 3.403187 4.998108 1.028322 8.943276 3.384811 2.099428 3.856785 5.273967 6.160490 2.503221 7.580662 2.089370 2.762948 8.607822 4.503433 5.411780 6.673062 5.408933 7.707427 6.637828 7.709510 4.223151 3.765517 2.646658 4.160339 3.342278 5.923466 5.380526 5.849542 6.367436 0.000000 6.232163 7.220358 3.426725 10.113840 2.774771 2.192425 3.404136 4.721999 5.738153 1.104392 7.099821 4.675970 5.923021 8.228282 6.859228 7.419494 8.364279 7.363468 9.150265 8.241375 9.106714 2.561841 3.782671 2.529636 2.988146 3.891406 4.728518 5.347874 6.032900 5.506946 3.579306 0.000000 5.644512 7.004211 2.756603 10.367460 3.533183 2.199195 4.179107 5.685489 6.638335 1.107348 8.101415 4.041199 5.101008 9.163434 6.573580 7.309192 8.456547 7.191918 9.355857 8.225286 9.266674 3.781037 4.359209 2.484999 3.961524 4.211495 5.971436 6.141211 6.652629 6.512466 2.408003 1.787376 0.000000 5.077174 6.506055 2.682981 8.858622 2.881943 2.190150 2.863420 4.370059 5.072766 1.104330 6.583050 4.137908 5.021154 7.522176 5.873473 6.283693 7.377298 5.982907 8.090873 6.837240 7.861338 3.273478 3.884834 3.093601 2.407676 2.871825 4.765715 5.008748 5.066031 4.841266 2.661177 1.792089 1.791049 0.000000 7.270983 6.891558 7.210816 5.889406 5.283750 6.741918 4.261923 2.816083 2.180098 7.214749 1.109686 7.599318 8.145573 2.183584 6.601180 5.942995 5.611403 6.075667 5.419796 5.901198 5.568510 5.294802 5.309208 7.436739 4.456074 4.799560 2.593838 3.132326 3.093628 2.532770 8.053251 7.111775 8.312216 6.858162 0.000000 6.158225 5.541602 6.765252 4.604647 5.254263 6.632447 4.236440 2.799143 2.174909 7.369274 1.109316 6.882740 7.165377 2.180583 5.275954 4.485840 3.932979 4.806405 3.728179 4.643736 4.115431 5.584917 5.022204 7.347989 4.771826 4.430375 3.128276 2.560132 2.529661 3.092360 7.638698 7.513671 8.410100 7.007975 1.776588 0.000000 3.443077 3.911666 2.176523 9.532448 3.809015 2.948137 4.783543 5.792248 6.970563 4.188141 8.109834 1.122224 2.150042 9.341150 4.082788 5.435978 6.441148 6.036583 7.735352 7.400511 8.174854 4.587338 3.471269 2.726830 5.511506 4.434853 6.340838 5.445456 6.742628 7.498149 2.510683 4.985880 4.198535 4.727263 8.518927 7.848561 0.000000 2.729771 2.666988 2.108527 8.089061 2.779751 2.689702 3.536558 4.246184 5.426069 4.169465 6.441375 1.102726 2.153220 7.706336 2.876451 4.103115 4.945610 4.869375 6.212502 6.151870 6.750386 3.696489 2.139606 2.851514 4.480963 3.230006 4.855284 3.747736 5.239174 6.092711 2.985548 4.864840 4.620663 4.511057 6.866251 6.107986 1.779083 0.000000 2.047570 3.766189 2.742830 8.353292 5.027317 4.206302 5.283673 6.317636 7.016850 5.024837 8.225700 2.199409 1.103734 9.130144 3.297509 4.430700 5.721071 4.639296 6.884087 6.010598 7.026532 6.056286 4.897561 4.591515 5.910397 4.439433 7.186269 6.034543 6.407484 7.514225 2.580680 6.078106 4.973311 5.030387 8.916538 7.996259 2.584983 3.087286 0.000000 2.120723 2.479278 3.441550 8.253308 5.129798 4.677757 5.544712 6.243034 7.073484 5.889852 8.041216 2.172125 1.105376 9.059854 2.614023 4.040890 5.033409 4.782658 6.364679 6.167172 6.867888 6.127045 4.609962 4.858237 6.417509 4.835614 7.055779 5.662919 6.540536 7.788389 3.743095 6.813998 6.019563 6.053269 8.694102 7.585980 2.408407 2.504473 1.811987 0.000000 6.823938 6.859638 7.762353 3.071047 6.707300 7.840335 5.309916 4.279389 2.846256 8.239395 2.195226 8.116205 8.103392 1.106716 6.183549 4.965387 4.575515 4.596505 3.741385 3.765838 3.240433 7.154415 6.761033 8.770329 5.493427 5.199927 4.818939 4.450636 2.614222 3.183702 8.427441 8.479180 9.217660 7.564375 3.107200 2.535181 9.200399 7.600699 8.701384 8.671904 0.000000 7.837985 7.994910 8.144399 4.785373 6.724446 7.924045 5.320086 4.286541 2.839513 8.086659 2.198656 8.728052 8.977594 1.106909 7.347379 6.312793 6.085552 5.903898 5.435798 5.229966 4.956073 6.924893 6.976004 8.838217 5.205237 5.506390 4.488817 4.805442 3.150429 2.620448 8.793075 8.110514 9.112963 7.407444 2.555761 3.107738 9.775369 8.221807 9.546721 9.655293 1.788443 0.000000 8.160767 7.835115 8.839104 4.449196 7.353403 8.682872 6.099009 4.782019 3.541651 9.119436 2.205853 9.154240 9.330631 1.106445 7.381419 6.286965 5.666079 6.179256 4.865314 5.456261 4.728557 7.577727 7.341261 9.504046 6.267759 6.271859 4.946613 4.928312 3.819682 3.824050 9.601096 9.176790 10.170688 8.561018 2.526255 2.536176 10.177927 8.489557 10.037182 9.833714 1.789941 1.787631 0.000000 4.049855 2.566775 6.196639 4.621045 6.048648 6.840707 5.566455 4.970935 5.063376 8.041105 5.075487 5.517322 5.051112 5.754860 2.672513 2.167810 1.095308 3.432593 2.175750 3.919070 3.453183 6.878970 5.346406 7.388004 6.542024 5.074475 5.784145 4.048760 4.527976 6.128456 6.978088 8.644949 8.771709 7.836873 5.875713 4.176571 6.349910 4.830546 5.952198 4.945950 5.285918 6.720463 6.119074 0.000000 2.403509 4.018901 4.409499 4.617434 5.347176 5.447743 4.445674 4.873685 4.644941 5.980849 5.658307 4.563078 3.795907 6.022307 2.758922 2.171705 3.434424 1.093538 3.921326 2.172001 3.451490 6.386774 5.384207 6.392270 4.928133 3.378541 5.980745 4.762826 3.627369 5.127295 4.664796 6.851144 6.481782 5.339106 6.636923 5.557795 5.611945 4.698738 3.962654 4.495007 5.310519 6.419989 6.934739 4.327269 0.000000 5.826331 4.967327 7.955585 2.689775 7.540536 8.501752 6.620960 5.717708 5.116612 9.450617 4.630051 7.597712 7.104913 4.624027 4.665402 3.449660 2.170518 3.924672 1.096783 3.454393 2.189225 8.276854 7.061188 9.228324 7.362514 6.172296 6.483537 5.076596 4.525297 6.053913 8.683400 9.973140 10.281890 9.014570 5.544104 3.824088 8.556891 6.976805 7.857232 7.187824 3.939890 5.636745 4.725401 2.511839 5.018100 0.000000 4.814592 5.853106 6.642938 2.688186 6.983809 7.414799 5.702129 5.632994 4.701604 7.755941 5.270519 6.925361 6.261946 4.960653 4.710774 3.447915 3.920804 2.170374 3.453992 1.096845 2.188194 7.867829 7.087683 8.442389 5.961835 4.860861 6.661692 5.666527 3.617728 5.031836 6.941803 8.450627 8.393791 6.932434 6.354540 5.310669 8.014955 6.881120 6.463034 6.876719 3.978724 5.277612 5.755363 5.015902 2.505483 4.362321 0.000000 6.824844 7.216873 8.723818 1.016174 8.578481 9.320761 7.218232 6.647370 5.411295 9.739613 5.273690 8.897311 8.303373 4.402781 6.311904 4.845215 4.552412 4.058819 3.374780 2.664733 2.102578 9.328777 8.566854 10.315346 7.489442 6.613775 7.506058 6.601585 4.559519 5.781444 9.168722 10.287652 10.507474 8.941744 6.314148 5.230414 9.994592 8.627161 8.672010 8.766828 3.304161 4.832711 4.779290 5.515486 4.778743 3.703259 2.469853 0.000000 7.132684 6.945746 9.147966 1.016161 8.757104 9.678322 7.516712 6.666179 5.548402 10.313719 5.014565 9.111051 8.569627 4.239345 6.297855 4.845139 4.056853 4.554406 2.664086 3.374187 2.102079 9.460365 8.551029 10.574850 7.962703 7.030509 7.432411 6.397912 4.862849 6.148853 9.740192 10.810796 11.151953 9.648462 5.987693 4.670909 10.169941 8.654112 9.120523 8.866396 3.271421 4.977930 4.289476 4.783406 5.512392 2.470649 3.701649 1.743634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3589808 0.1993467 0.1471018</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= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 16653 NPrTT= 83146 LenC2= 14785 LenP2D= 45573.</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= 266 RedAO= T EigKep= 5.98D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 260 260 260 260 260 MxSgAt= 49 MxSgA2= 49.</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">-922.798910035514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.892630727693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093720692179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.196205139226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303574411534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.771600467477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.424604671749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.147825041250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.376224573773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.321130396038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173305354789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.321938018731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000807622693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322456325120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000518306389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322516450022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060124902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322520696974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004246951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768102453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247405480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768624374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000521921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768483022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768740106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768758437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768759673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768759804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.322768759843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-923.322768760</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.199047819546e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.681347796811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.073171530153e+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=640284372.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234108 IEndB=      234108 NGot=   939524096 MDV=   308756673</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756673 LenY=   308685476</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=  35511 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">-4.21081473e-01 -4.89793796e-01 8.29808577e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009904190 0.001636402 0.022143109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024527458 0.018765303 -0.049032279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005102030 -0.003591162 -0.001477546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014380184 0.003871662 -0.003605197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236987 -0.003116777 0.006565047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005359503 -0.015390181 0.005804704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005304605 0.000939219 -0.007248721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002488 0.000318068 0.002414397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003965022 0.000564350 -0.004367108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005090252 -0.001615761 0.003249327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475485 0.000234253 0.004069206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844327 0.014177061 0.000507413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030706628 0.008451828 0.001204765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005922505 -0.001516172 -0.001977638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045248616 -0.017431622 0.022879499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023075691 0.005285855 0.000348023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008522518 -0.002902408 -0.010683346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007467670 -0.000990953 0.015432202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005402628 -0.001732081 -0.018841411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009789149 0.007069059 0.014513746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038898762 -0.012116454 0.009846811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003549267 -0.006144330 -0.003643868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002079517 0.006655545 -0.004837863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010055554 -0.000125972 -0.011173981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502153 -0.004782550 0.005847873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001832304 0.005894777 0.003798284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001697657 -0.007259087 -0.005473228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001486954 0.005461856 -0.006281836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001978795 0.006782639 0.004185615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739651 -0.005892730 0.006410116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003539394 0.000056943 0.010175487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000459562 -0.005332199 -0.002716039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007246228 0.001326896 0.003282960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005375427 0.000763464 0.002697442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002892286 -0.005854631 -0.005559847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312841 0.005663544 -0.005840428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011281295 0.008324202 -0.007445544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002403344 -0.004687280 -0.003039891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070893 -0.001245913 0.007603351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002069508 0.003430200 -0.007288193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002171659 0.005962427 0.004616066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841643 -0.005079094 0.005179551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008057439 -0.002883815 -0.002238823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274754 0.001663944 -0.004355149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005995005 0.000651240 0.000735525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004777422 -0.002523110 -0.003647315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471301 0.000258805 0.005585146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003152756 -0.000481567 0.002714884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003785846 -0.001513692 -0.001035302</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049032279</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009909020</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346307753353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346364497945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056744592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346742576162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378078217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346741433744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001142418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346743185750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001752006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346743257019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346743348931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346743352312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346743352654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346743352700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346743352684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-923.346743353</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.185373388444e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.624932985504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.045918820961e+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=640284372.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234108 IEndB=      234108 NGot=   939524096 MDV=   308756673</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756673 LenY=   308685476</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=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.785137 -18.737942 -14.021319 -13.968130 -10.008626 -9.961676 -9.944126 -9.918806 -9.914991 -9.907029 -9.906924 -9.906540 -9.904810 -9.904610 -9.877715 -9.875633 -9.874485 -9.870913 -9.869428 -9.869311 -9.865086 -0.985052 -0.907455 -0.852703 -0.813978 -0.767896 -0.712837 -0.699827 -0.683032 -0.678115 -0.666245 -0.643335 -0.616933 -0.584310 -0.569322 -0.561968 -0.549374 -0.520652 -0.496424 -0.495796 -0.485754 -0.482107 -0.479102 -0.453756 -0.427125 -0.408493 -0.405274 -0.401224 -0.398789 -0.394259 -0.387866 -0.379255 -0.374653 -0.369511 -0.366217 -0.362307 -0.353817 -0.339027 -0.338132 -0.336162 -0.331814 -0.326600 -0.318317 -0.309071 -0.302891 -0.299327 -0.297261 -0.287774 -0.281518 -0.272415 -0.270942 -0.263708 -0.259226 -0.255533 -0.248911 -0.236807 -0.226428 -0.210549 -0.182995 -0.156849 -0.062968 -0.036570 0.023842 0.047296 0.066378 0.073083 0.089411 0.093136 0.095914 0.099712 0.102274 0.104449 0.109397 0.120187 0.123394 0.132554 0.138362 0.140160 0.148650 0.151655 0.154184 0.157439 0.161105 0.162264 0.165310 0.166938 0.172639 0.174025 0.176832 0.179286 0.185326 0.188319 0.193995 0.197587 0.199488 0.206948 0.210712 0.214736 0.218492 0.225655 0.234343 0.236399 0.239494 0.245446 0.250990 0.253576 0.257724 0.264608 0.268144 0.271104 0.279053 0.285065 0.288672 0.298059 0.302066 0.312853 0.314752 0.319588 0.331452 0.337473 0.344270 0.345795 0.350175 0.355973 0.358381 0.365579 0.370864 0.373156 0.376931 0.381191 0.395939 0.397920 0.409906 0.412910 0.420290 0.421666 0.424928 0.432487 0.436736 0.443777 0.450618 0.457114 0.466644 0.473020 0.476302 0.483244 0.491127 0.497391 0.506158 0.509973 0.521211 0.523439 0.529679 0.536309 0.547620 0.558276 0.563766 0.573242 0.594444 0.626941 0.636973 0.643162 0.667505 0.673386 0.683894 0.701913 0.718979 0.748324 0.763144 0.769363 0.786617 0.811005 0.824662 0.851810 0.864575 0.879546 0.893234 0.899021 0.905681 0.916473 0.927204 0.944419 0.952855 0.963100 0.973204 0.987543 0.995599 1.000126 1.022278 1.028448 1.039100 1.047733 1.062280 1.067714 1.074225 1.085934 1.095586 1.103457 1.112316 1.121444 1.128037 1.139749 1.147649 1.158526 1.177367 1.179188 1.205070 1.216761 1.222847 1.239312 1.246265 1.253891 1.285549 1.302492 1.308568 1.329331 1.351742 1.397217 1.427828 1.458542 1.515377 1.528493 1.556783 1.718465 1.803738 22.275822 22.488169 22.494959 22.525509 22.570413 22.580995 22.588449 22.610017 22.627267 22.649827 22.661283 22.678130 22.679811 22.704648 22.714136 22.723517 22.781357 31.492434 31.528224 41.544507 41.583604</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.115624 29.117247 22.046679 22.048879 15.956353 15.957923 15.958560 15.960828 15.958190 15.954654 15.953485 15.954490 15.954812 15.954947 15.956445 15.958893 15.957513 15.957553 15.958565 15.957565 15.957715 2.469897 2.796572 1.859478 1.734346 1.571543 1.369048 1.440477 1.605257 1.614388 1.481455 1.598641 1.390918 1.695949 1.390007 1.434610 1.558115 1.400769 1.533034 1.192943 1.312109 1.352969 1.407150 1.568145 1.131913 1.264414 0.999193 1.221831 1.653695 1.358832 1.110332 1.222244 1.183371 1.684888 1.353053 1.061375 1.125645 1.310918 1.292021 1.368821 1.094584 1.106095 1.313764 1.396553 1.416653 1.195229 1.223822 1.179340 2.030409 1.277317 1.365728 1.101324 1.208052 1.041637 1.489223 2.162520 1.276968 2.439405 1.563846 1.668911 1.902804 1.371998 1.937272 1.265817 2.086374 1.130704 1.021763 1.039884 1.146569 1.048513 1.145138 1.188690 1.218554 1.588294 1.196558 1.224207 1.342329 1.036605 1.150464 1.212484 1.280487 1.269785 1.279903 1.325936 1.155382 1.295263 1.293827 1.166197 1.138100 1.452454 1.621059 1.035687 1.241055 1.196834 1.199262 1.170804 1.746661 1.402306 1.397527 1.339273 1.363158 1.381506 1.470155 1.428985 1.657921 1.403874 1.370932 1.281075 1.538444 1.309863 1.274515 1.406243 1.311721 1.442683 1.364425 1.508603 1.524393 1.668491 1.709495 1.802544 1.723570 1.772265 1.505853 1.987406 1.817749 1.745948 1.704706 1.651373 1.789109 1.836432 1.866067 1.660916 1.841273 1.755134 2.075344 2.030520 2.286216 2.323925 2.265715 2.087606 1.950077 2.126659 2.110021 1.978870 2.182450 2.137058 2.177412 2.043942 2.291454 1.796623 1.764096 2.066928 2.272265 2.191822 2.553976 1.983975 2.216098 1.704513 2.006425 2.903334 2.556429 2.280719 2.165498 1.984438 2.193291 2.190795 2.492781 2.326024 2.575694 2.084998 2.606809 2.524324 2.357229 2.775760 2.811607 2.927737 2.990217 2.976266 2.975435 2.876761 2.855290 3.015829 2.851466 2.977614 2.958328 2.906834 2.977936 2.967247 2.775942 2.998518 2.906539 2.993880 2.747181 2.849019 3.044708 2.755185 2.591349 2.629436 2.668132 2.816779 2.708188 2.612221 2.685977 2.652624 2.716913 2.634273 2.630392 2.876697 2.698518 2.661664 2.664776 2.721144 2.805620 2.828797 2.695341 2.925537 2.895599 2.808649 2.902095 3.108414 3.430400 3.151772 3.332371 5.061515 5.326482 57.410483 57.413327 57.410047 57.411633 57.412705 57.406877 57.400191 57.405238 57.387986 57.399720 57.388203 57.390740 57.386942 57.380914 57.380630 57.391443 57.381493 80.070855 80.073050 105.848058 105.839528</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.185373388444D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8391.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T18:39:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.215343 -0.238222 -0.292033 -0.704866 -0.429491 -0.034584 -0.385748 -0.378684 -0.360365 -0.791832 -0.370525 -0.425316 -0.342405 -0.719182 0.149920 0.282168 -0.388162 -0.339191 -0.415773 -0.422730 0.528053 0.198287 0.209226 0.197216 0.201161 0.248167 0.183641 0.195769 0.211598 0.182998 0.246463 0.220465 0.207343 0.243513 0.197216 0.203906 0.208280 0.255937 0.218119 0.230256 0.222624 0.212131 0.210428 0.263424 0.259748 0.229345 0.227076 0.304113 0.305862</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="266">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13239 0.85928 0.94851 0.90436 0.98825 1.25886 1.16962 0.19211 0.46683 0.35464 1.13251 0.85918 0.97172 0.85997 1.27575 1.04174 1.06231 0.43159 0.39306 0.25022 1.15931 0.83107 0.82612 0.78052 1.20518 0.90092 0.94881 0.43314 0.09578 0.15004 1.15903 0.83138 0.81121 0.76399 0.96951 1.19824 0.98609 0.21286 0.53715 0.22420 1.17432 0.81416 0.72490 0.62478 0.86556 0.89844 0.88577 0.05556 0.21020 0.16303 1.17441 0.81414 0.73051 0.56677 0.89456 0.78794 0.88361 0.12519 -0.00678 0.04495 1.17428 0.81421 0.72176 0.62554 0.85393 0.92718 0.87971 0.05111 0.18754 0.14252 1.17431 0.81420 0.72304 0.62604 0.86224 0.91009 0.87818 0.04931 0.18373 0.15147 1.17431 0.81420 0.72404 0.62008 0.85989 0.91516 0.87581 0.04500 0.18021 0.14319 1.17424 0.81431 0.72397 0.70938 0.91903 0.90553 0.88547 0.23106 0.22325 0.18281 1.17431 0.81427 0.72464 0.60775 0.85418 0.91349 0.88041 0.04860 0.18815 0.14794 1.17431 0.81426 0.73216 0.62514 0.92376 0.84432 0.87377 0.20507 0.05485 0.13202 1.17444 0.81409 0.74785 0.61803 0.68700 0.92746 0.96288 0.05872 0.13298 0.19279 1.17427 0.81433 0.72397 0.69209 0.88109 0.91662 0.89987 0.16989 0.23794 0.20618 1.17461 0.81383 0.80328 0.23981 0.88378 0.74405 0.82174 0.06749 0.17277 0.09463 1.17428 0.81395 0.74725 0.46664 0.88293 0.83406 0.91490 -0.06371 0.22504 -0.23167 1.17442 0.81400 0.75547 0.55960 0.90821 0.74122 0.95104 0.05183 0.21531 0.17388 1.17441 0.81398 0.75520 0.56741 0.93297 0.73933 0.92846 0.08926 0.20944 0.11289 1.17431 0.81414 0.74370 0.54238 0.92431 0.81899 0.89349 0.17252 0.25972 0.06587 1.17431 0.81414 0.74339 0.53810 0.90281 0.82062 0.91312 0.09044 0.26794 0.14366 1.17447 0.81411 0.77280 0.30946 0.83677 0.76792 0.94223 -0.07287 0.16133 -0.22147 0.51378 0.29083 0.51555 0.28288 0.51651 0.29809 0.51586 0.29006 0.50967 0.25444 0.51399 0.30725 0.51300 0.29439 0.51319 0.28020 0.51378 0.30705 0.50753 0.24373 0.51049 0.27201 0.51135 0.28332 0.51021 0.24992 0.51444 0.29576 0.51370 0.28779 0.51050 0.29858 0.51423 0.22615 0.51543 0.27069 0.50932 0.26589 0.51137 0.26372 0.51124 0.28136 0.51186 0.27991 0.51101 0.22370 0.51172 0.21851 0.51465 0.26387 0.51476 0.26383 0.49439 0.19568 0.49430 0.19517</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.274860 -0.278065 -0.330901 -0.693666 -0.416703 -0.015304 -0.377780 -0.372621 -0.351909 -0.769057 -0.353741 -0.379659 -0.316233 -0.716242 0.184012 0.236331 -0.344967 -0.323351 -0.409433 -0.408527 0.515259 0.195390 0.201578 0.185398 0.194075 0.235887 0.178756 0.192616 0.206606 0.179169 0.248738 0.217500 0.205328 0.239878 0.189804 0.198512 0.190917 0.259620 0.213890 0.224793 0.224914 0.207398 0.208234 0.265284 0.269775 0.221479 0.221416 0.309928 0.310531</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.17139949e-01 -4.03574367e-01 1.00000252e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0770 -1.0258 2.5418</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4390</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.0182 -135.6962 -127.8311</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9099 -0.7243 3.8456</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.4969 -17.1810 -9.3160 0.9099 -0.7243 3.8456</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-103.5559 42.7546 24.8963 30.4200 45.9846 29.0002 -28.1299 14.3396 6.7504 9.2720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5199.1616 -3319.5129 -817.9471 65.5052 -65.0877 94.7569 37.4304 -37.7675 57.7297 -1623.7730 -1064.1190 -725.9809 14.2814 20.6754 1.9462</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">-923.3467434</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.728E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.614E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.6998284,-12.7736466,-6.9261817,0.6765082,-0.5384984,2.8591347</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H28N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8171399 -0.4035744 1.0000025</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.3462631"
                        y3="2.14429691"
                        z3="0.41893993">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001247 0.000035929 -0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026714 -0.000027964 0.000033207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000066644 0.000040884 0.000007513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000656 0.000004989 -0.000007354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007393 -0.000009678 0.000055325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003287 -0.000051113 -0.000036567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000041154 -0.000018474 0.000001758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005290 0.000000392 -0.000005705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000935 -0.000005460 0.000019416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004213 0.000038984 -0.000018350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004830 -0.000004332 -0.000009070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031439 0.000003054 -0.000009050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016449 -0.000060549 -0.000007997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000021403 -0.000016736 0.000003771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000034972 0.000038331 -0.000005866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020665 -0.000009017 -0.000024005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010154 -0.000006806 0.000034939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010716 -0.000015389 0.000015408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011807 0.000000897 0.000011623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002047 0.000003811 -0.000019336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009163 -0.000008175 -0.000008531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005371 -0.000006381 -0.000009853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000848 0.000009696 -0.000000026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006216 -0.000005798 0.000001663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008967 0.000006427 -0.000006155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008353 0.000014009 -0.000008308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005547 -0.000001709 0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001568 0.000010173 0.000005063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003150 0.000003216 -0.000000777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002054 0.000008784 -0.000004120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000022150 -0.000000706 0.000015377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006619 -0.000006859 -0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001200 -0.000001659 -0.000003739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001805 0.000001322 0.000001371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000887 0.000000049 0.000001401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000967 0.000002328 0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000017538 0.000003233 0.000021617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006918 -0.000002443 -0.000011040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000006154 -0.000001252 0.000002364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000395 -0.000003334 0.000003057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004030 0.000014362 -0.000000040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000207 0.000006836 -0.000008033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000230 0.000005401 -0.000004111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001059 -0.000003280 -0.000003235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000006261 0.000005724 -0.000011404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000000232 0.000007899 0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000009632 -0.000004849 -0.000007166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000009720 0.000002568 -0.000003018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000003976 0.000002662 -0.000002987</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.78691829"
                        y3="2.23479817"
                        z3="-1.84912469"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.52828243"
                        y3="0.06429399"
                        z3="0.60628108"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.85838675"
                        y3="0.62084052"
                        z3="0.97111436"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.73749706"
                        y3="-1.98010055"
                        z3="-0.61465956"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.89838766"
                        y3="-1.3081038"
                        z3="0.17467784"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42084754"
                        y3="-2.14089321"
                        z3="0.17773359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22751742"
                        y3="-2.53652347"
                        z3="-0.72109943"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09728296"
                        y3="-2.69439956"
                        z3="0.05916281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.2974467"
                        y3="-2.1235959"
                        z3="1.42271632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29763438"
                        y3="-3.06288729"
                        z3="-0.84220595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.46349496"
                        y3="1.09920117"
                        z3="-0.43590288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.76453387"
                        y3="2.37843706"
                        z3="0.04956792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.62284895"
                        y3="-3.19600236"
                        z3="-0.05999149"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.44147296"
                        y3="2.04407572"
                        z3="-0.65077658"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.92109555"
                        y3="1.6948398"
                        z3="-0.19345936"/>
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                        id="a17"
                        x3="-1.95962935"
                        y3="1.59228278"
                        z3="-1.15901664"/>
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                        id="a18"
                        x3="-1.2263973"
                        y3="1.4379663"
                        z3="1.17102683"/>
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                        id="a19"
                        x3="-3.26330818"
                        y3="1.24220675"
                        z3="-0.78080096"/>
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                        id="a20"
                        x3="-2.52763773"
                        y3="1.08784676"
                        z3="1.56085044"/>
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                        id="a21"
                        x3="-3.56988502"
                        y3="0.98047974"
                        z3="0.58992069"/>
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                        id="a22"
                        x3="3.09501324"
                        y3="-2.96854642"
                        z3="-0.97109066"/>
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                        id="a23"
                        x3="2.5306496"
                        y3="-1.38636964"
                        z3="-1.52875277"/>
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                        id="a24"
                        x3="4.78442272"
                        y3="-1.28508338"
                        z3="-0.51281241"/>
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                        id="a25"
                        x3="1.54488895"
                        y3="-2.90598379"
                        z3="0.97153501"/>
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                        x3="1.20300157"
                        y3="-1.18291061"
                        z3="0.68857906"/>
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                        x3="0.45642927"
                        y3="-3.48468563"
                        z3="-1.25366676"/>
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                        id="a28"
                        x3="0.09383105"
                        y3="-1.76280534"
                        z3="-1.50635766"/>
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                        id="a29"
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                        y3="-1.74636052"
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                        id="a30"
                        x3="-0.97422157"
                        y3="-3.47287065"
                        z3="0.84221461"/>
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                        id="a31"
                        x3="4.06979134"
                        y3="0.36924947"
                        z3="1.42555934"/>
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                        id="a32"
                        x3="4.51579744"
                        y3="-3.17153022"
                        z3="1.15098353"/>
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                        id="a33"
                        x3="5.20268389"
                        y3="-1.70172886"
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                        id="a34"
                        x3="3.48099991"
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                        z3="2.16630716"/>
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                        id="a35"
                        x3="-2.08014448"
                        y3="-4.01381159"
                        z3="-1.37120822"/>
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                        id="a36"
                        x3="-2.40920082"
                        y3="-2.28679578"
                        z3="-1.62694546"/>
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                        id="a37"
                        x3="4.47019008"
                        y3="1.40541232"
                        z3="-0.82601276"/>
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                        id="a38"
                        x3="2.90420558"
                        y3="0.70814536"
                        z3="-1.30208746"/>
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                        id="a39"
                        x3="3.21544922"
                        y3="2.76340192"
                        z3="0.98053891"/>
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                        id="a40"
                        x3="2.80935527"
                        y3="3.14758656"
                        z3="-0.74305799"/>
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                        id="a41"
                        x3="-3.88182646"
                        y3="-2.24123748"
                        z3="0.43616894"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.54362751"
                        y3="-3.97371852"
                        z3="0.7236727"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.46194098"
                        y3="-3.47282799"
                        z3="-0.72595903"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.71548664"
                        y3="1.7905373"
                        z3="-2.20820113"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.42666813"
                        y3="1.51132979"
                        z3="1.91323689"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.05368764"
                        y3="1.16447451"
                        z3="-1.53723442"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.7493808"
                        y3="0.88838665"
                        z3="2.61636723"/>
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                        id="a48"
                        x3="-5.0838951"
                        y3="0.44100935"
                        z3="1.94549384"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.60173197"
                        y3="0.53738835"
                        z3="0.2833224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28N2O2/c1-3-4-5-6-7-14(2)19-12-13-21-17(20)15-8-10-16(18)11-9-15/h8-11,14,19H,3-7,12-13,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,9,8,7,5,17,18,19,20,12,13,6,16,21,15,4,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s8;s6;s9;s3;s1s12;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s5;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000048910</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H28N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.34626"
                        y3="2.1443"
                        z3="0.41894"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.78692"
                        y3="2.2348"
                        z3="-1.84913"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.52828"
                        y3="0.06429"
                        z3="0.60628"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.85839"
                        y3="0.62084"
                        z3="0.97111"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.7375"
                        y3="-1.9801"
                        z3="-0.61466"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.89839"
                        y3="-1.3081"
                        z3="0.17468"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42085"
                        y3="-2.14089"
                        z3="0.17773"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22752"
                        y3="-2.53652"
                        z3="-0.7211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09728"
                        y3="-2.6944"
                        z3="0.05916"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.29745"
                        y3="-2.1236"
                        z3="1.42272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29763"
                        y3="-3.06289"
                        z3="-0.84221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.46349"
                        y3="1.0992"
                        z3="-0.4359"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.76453"
                        y3="2.37844"
                        z3="0.04957"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.62285"
                        y3="-3.1960"
                        z3="-0.05999"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.44147"
                        y3="2.04408"
                        z3="-0.65078"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9211"
                        y3="1.69484"
                        z3="-0.19346"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.95963"
                        y3="1.59228"
                        z3="-1.15902"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.2264"
                        y3="1.43797"
                        z3="1.17103"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.26331"
                        y3="1.24221"
                        z3="-0.7808"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.52764"
                        y3="1.08785"
                        z3="1.56085"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.56989"
                        y3="0.98048"
                        z3="0.58992"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.09501"
                        y3="-2.96855"
                        z3="-0.97109"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.53065"
                        y3="-1.38637"
                        z3="-1.52875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.78442"
                        y3="-1.28508"
                        z3="-0.51281"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.54489"
                        y3="-2.90598"
                        z3="0.97154"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.2030"
                        y3="-1.18291"
                        z3="0.68858"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.45643"
                        y3="-3.48469"
                        z3="-1.25367"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.09383"
                        y3="-1.76281"
                        z3="-1.50636"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.31955"
                        y3="-1.74636"
                        z3="0.59111"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.97422"
                        y3="-3.47287"
                        z3="0.84222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.06979"
                        y3="0.36925"
                        z3="1.42556"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5158"
                        y3="-3.17153"
                        z3="1.15098"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.20268"
                        y3="-1.70173"
                        z3="1.90104"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.4810"
                        y3="-2.11802"
                        z3="2.16631"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.08014"
                        y3="-4.01381"
                        z3="-1.37121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4092"
                        y3="-2.2868"
                        z3="-1.62695"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.47019"
                        y3="1.40541"
                        z3="-0.82601"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.90421"
                        y3="0.70815"
                        z3="-1.30209"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.21545"
                        y3="2.7634"
                        z3="0.98054"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.80936"
                        y3="3.14759"
                        z3="-0.74306"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.88183"
                        y3="-2.24124"
                        z3="0.43617"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.54363"
                        y3="-3.97372"
                        z3="0.72367"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.46194"
                        y3="-3.47283"
                        z3="-0.72596"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.71549"
                        y3="1.79054"
                        z3="-2.2082"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.42667"
                        y3="1.51133"
                        z3="1.91324"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.05369"
                        y3="1.16448"
                        z3="-1.53723"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.74938"
                        y3="0.88839"
                        z3="2.61637"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.0839"
                        y3="0.44101"
                        z3="1.94549"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.60173"
                        y3="0.53739"
                        z3="0.28332"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H28N2O2/c1-3-4-5-6-7-14(2)19-12-13-21-17(20)15-8-10-16(18)11-9-15/h8-11,14,19H,3-7,12-13,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,9,8,7,5,17,18,19,20,12,13,6,16,21,15,4,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s8;s6;s9;s3;s1s12;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s5;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/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-7311.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=000048910-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000048910</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000129 0.000027 0.052326 0.016763</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.032765e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1737.1300547630</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.346263"
                                 y3="2.144297"
                                 z3="0.41894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.786918"
                                 y3="2.234798"
                                 z3="-1.849125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.528282"
                                 y3="0.064294"
                                 z3="0.606281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.858387"
                                 y3="0.620841"
                                 z3="0.971114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.737497"
                                 y3="-1.980101"
                                 z3="-0.61466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.898388"
                                 y3="-1.308104"
                                 z3="0.174678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.420848"
                                 y3="-2.140893"
                                 z3="0.177734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.227517"
                                 y3="-2.536523"
                                 z3="-0.721099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.097283"
                                 y3="-2.6944"
                                 z3="0.059163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.297447"
                                 y3="-2.123596"
                                 z3="1.422716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.297634"
                                 y3="-3.062887"
                                 z3="-0.842206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.463495"
                                 y3="1.099201"
                                 z3="-0.435903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.764534"
                                 y3="2.378437"
                                 z3="0.049568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.622849"
                                 y3="-3.196002"
                                 z3="-0.059991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.441473"
                                 y3="2.044076"
                                 z3="-0.650777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.921096"
                                 y3="1.69484"
                                 z3="-0.193459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.959629"
                                 y3="1.592283"
                                 z3="-1.159017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.226397"
                                 y3="1.437966"
                                 z3="1.171027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.263308"
                                 y3="1.242207"
                                 z3="-0.780801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.527638"
                                 y3="1.087847"
                                 z3="1.56085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.569885"
                                 y3="0.98048"
                                 z3="0.589921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.095013"
                                 y3="-2.968546"
                                 z3="-0.971091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.53065"
                                 y3="-1.38637"
                                 z3="-1.528753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.784423"
                                 y3="-1.285083"
                                 z3="-0.512812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.544889"
                                 y3="-2.905984"
                                 z3="0.971535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.203002"
                                 y3="-1.182911"
                                 z3="0.688579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.456429"
                                 y3="-3.484686"
                                 z3="-1.253667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.093831"
                                 y3="-1.762805"
                                 z3="-1.506358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.319553"
                                 y3="-1.746361"
                                 z3="0.591112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.974222"
                                 y3="-3.472871"
                                 z3="0.842215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.069791"
                                 y3="0.369249"
                                 z3="1.425559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.515797"
                                 y3="-3.17153"
                                 z3="1.150984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.202684"
                                 y3="-1.701729"
                                 z3="1.901041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.4810"
                                 y3="-2.118015"
                                 z3="2.166307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.080144"
                                 y3="-4.013812"
                                 z3="-1.371208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.409201"
                                 y3="-2.286796"
                                 z3="-1.626945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.47019"
                                 y3="1.405412"
                                 z3="-0.826013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.904206"
                                 y3="0.708145"
                                 z3="-1.302087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.215449"
                                 y3="2.763402"
                                 z3="0.980539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.809355"
                                 y3="3.147587"
                                 z3="-0.743058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.881826"
                                 y3="-2.241237"
                                 z3="0.436169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.543628"
                                 y3="-3.973719"
                                 z3="0.723673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.461941"
                                 y3="-3.472828"
                                 z3="-0.725959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.715487"
                                 y3="1.790537"
                                 z3="-2.208201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.426668"
                                 y3="1.51133"
                                 z3="1.913237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.053688"
                                 y3="1.164475"
                                 z3="-1.537234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.749381"
                                 y3="0.888387"
                                 z3="2.616367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.083895"
                                 y3="0.441009"
                                 z3="1.945494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.601732"
                                 y3="0.537388"
                                 z3="0.283322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-3-4-5-6-7-14(2)19-12-13-21-17(20)15-8-10-16(18)11-9-15/h8-11,14,19H,3-7,12-13,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,9,8,7,5,17,18,19,20,12,13,6,16,21,15,4,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s8;s6;s9;s3;s1s12;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s5;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.119074 0.000000 2.403509 4.018901 4.409498 4.617434 5.347176 5.447743 4.445674 4.873684 4.644941 5.980849 5.658307 4.563078 3.795907 6.022307 2.758923 2.171705 3.434424 1.093538 3.921326 2.172001 3.451490 6.386773 5.384207 6.392269 4.928134 3.378542 5.980746 4.762826 3.627369 5.127296 4.664796 6.851144 6.481782 5.339107 6.636924 5.557795 5.611945 4.698738 3.962654 4.495007 5.310518 6.419989 6.934740 4.327270 0.000000 5.826331 4.967327 7.955584 2.689775 7.540537 8.501753 6.620960 5.717707 5.116613 9.450617 4.630052 7.597712 7.104913 4.624027 4.665402 3.449660 2.170519 3.924672 1.096783 3.454392 2.189225 8.276854 7.061189 9.228325 7.362515 6.172297 6.483538 5.076597 4.525297 6.053913 8.683400 9.973140 10.281891 9.014570 5.544105 3.824089 8.556891 6.976806 7.857232 7.187824 3.939890 5.636745 4.725401 2.511839 5.018100 0.000000 4.814592 5.853106 6.642938 2.688186 6.983809 7.414799 5.702129 5.632993 4.701604 7.755942 5.270519 6.925361 6.261946 4.960652 4.710774 3.447915 3.920804 2.170374 3.453992 1.096846 2.188194 7.867829 7.087684 8.442389 5.961835 4.860861 6.661693 5.666528 3.617729 5.031836 6.941803 8.450626 8.393791 6.932435 6.354541 5.310669 8.014955 6.881120 6.463034 6.876719 3.978724 5.277612 5.755363 5.015901 2.505483 4.362321 0.000000 6.824844 7.216873 8.723818 1.016174 8.578481 9.320761 7.218232 6.647369 5.411295 9.739614 5.273690 8.897311 8.303373 4.402780 6.311905 4.845215 4.552412 4.058819 3.374780 2.664733 2.102578 9.328776 8.566855 10.315346 7.489442 6.613775 7.506058 6.601585 4.559518 5.781444 9.168721 10.287651 10.507474 8.941744 6.314148 5.230414 9.994592 8.627161 8.672010 8.766828 3.304160 4.832711 4.779289 5.515486 4.778744 3.703259 2.469853 0.000000 7.132684 6.945745 9.147966 1.016161 8.757104 9.678322 7.516713 6.666178 5.548402 10.313719 5.014564 9.111051 8.569627 4.239345 6.297855 4.845139 4.056853 4.554406 2.664086 3.374187 2.102079 9.460365 8.551029 10.574850 7.962703 7.030510 7.432411 6.397912 4.862849 6.148853 9.740192 10.810796 11.151953 9.648462 5.987693 4.670909 10.169941 8.654112 9.120522 8.866396 3.271421 4.977930 4.289476 4.783406 5.512393 2.470648 3.701649 1.743634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H28N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.263494"
                                 y3="-2.29129"
                                 z3="0.47442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.696804"
                                 y3="-2.432716"
                                 z3="-1.789214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.485224"
                                 y3="-0.249063"
                                 z3="0.600673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.909581"
                                 y3="-0.635028"
                                 z3="0.997332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.730468"
                                 y3="1.776124"
                                 z3="-0.673904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.880329"
                                 y3="1.103765"
                                 z3="0.131114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.419126"
                                 y3="1.983547"
                                 z3="0.116454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.231288"
                                 y3="2.377336"
                                 z3="-0.790427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.08829"
                                 y3="2.581672"
                                 z3="-0.012101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.298005"
                                 y3="1.94511"
                                 z3="1.355678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.283671"
                                 y3="2.948397"
                                 z3="-0.920764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.398096"
                                 y3="-1.310497"
                                 z3="-0.412808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.676108"
                                 y3="-2.562462"
                                 z3="0.10872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.60413"
                                 y3="3.128046"
                                 z3="-0.13981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.358082"
                                 y3="-2.202911"
                                 z3="-0.595814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.996425"
                                 y3="-1.815381"
                                 z3="-0.145447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.035248"
                                 y3="-1.719277"
                                 z3="-1.111357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.293331"
                                 y3="-1.51571"
                                 z3="1.212146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.33106"
                                 y3="-1.334184"
                                 z3="-0.740204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.586675"
                                 y3="-1.130305"
                                 z3="1.594896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.629133"
                                 y3="-1.02947"
                                 z3="0.623494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.105856"
                                 y3="2.747496"
                                 z3="-1.057837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.510037"
                                 y3="1.161822"
                                 z3="-1.571072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.764026"
                                 y3="1.045122"
                                 z3="-0.557268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.559729"
                                 y3="2.767428"
                                 z3="0.888874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.184352"
                                 y3="1.04415"
                                 z3="0.653634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.476884"
                                 y3="3.306117"
                                 z3="-1.349077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.080899"
                                 y3="1.58525"
                                 z3="-1.554054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.327245"
                                 y3="1.65287"
                                 z3="0.545913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.948439"
                                 y3="3.378651"
                                 z3="0.749212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.022889"
                                 y3="-0.541927"
                                 z3="1.426866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.535601"
                                 y3="2.980902"
                                 z3="1.055071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.196242"
                                 y3="1.519174"
                                 z3="1.8435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.483479"
                                 y3="1.975362"
                                 z3="2.10078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.049432"
                                 y3="3.880255"
                                 z3="-1.475902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.411988"
                                 y3="2.153531"
                                 z3="-1.683851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.397784"
                                 y3="-1.646394"
                                 z3="-0.796451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.844177"
                                 y3="-0.932515"
                                 z3="-1.288198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.121952"
                                 y3="-2.930522"
                                 z3="1.048925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.704262"
                                 y3="-3.353595"
                                 z3="-0.662753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.880003"
                                 y3="2.192251"
                                 z3="0.382685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.508124"
                                 y3="3.925126"
                                 z3="0.622223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.439471"
                                 y3="3.402654"
                                 z3="-0.811388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.797577"
                                 y3="-1.950617"
                                 z3="-2.15524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.493275"
                                 y3="-1.584144"
                                 z3="1.954475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.121721"
                                 y3="-1.261951"
                                 z3="-1.496888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.801912"
                                 y3="-0.898016"
                                 z3="2.645032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.129161"
                                 y3="-0.42449"
                                 z3="1.966903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.652934"
                                 y3="-0.55611"
                                 z3="0.309013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28N2O2/c1-3-4-5-6-7-14(2)19-12-13-21-17(20)15-8-10-16(18)11-9-15/h8-11,14,19H,3-7,12-13,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,9,8,7,5,17,18,19,20,12,13,6,16,21,15,4,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s8;s6;s9;s3;s1s12;s11;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s5;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3589808 0.1993467 0.1471018</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= 16653 NPrTT= 83146 LenC2= 14785 LenP2D= 45573.</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= 266 RedAO= T EigKep= 5.98D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 260 260 260 260 260 MxSgAt= 49 MxSgA2= 49.</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">-922.853227926528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.024801087043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171573160515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.160841445286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136040358243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.938815991049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.222025454236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.217879480687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.279063489637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.341746297125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123866816438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.344901084533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003154787409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346231087541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001330003008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346362804070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131716529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346370003390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007199320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346732452327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362448937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346732362905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346732831793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346733011165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346733060464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346733061600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346733061744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346733061778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.346733061748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-923.346733062</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.185373220288e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.624932890476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.045918780623e+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=640284820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234556 IEndB=      234556 NGot=   939524096 MDV=   308756225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756225 LenY=   308685028</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=  35511 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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523336 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=640064476.</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= 35511 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.44D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.54D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 5.34D-01 9.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.48D-04 1.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.28D-08 9.99D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.20D-12 8.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 6.24D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 661 with 150 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 209.60 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">280.585 25.530 167.527 7.533 10.519 180.678</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">471.710 64.083 256.142 33.894 33.027 381.912</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">PT5452.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T19:03:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.78514 -18.73794 -14.02132 -13.96812 -10.00862 -9.96167 -9.94413 -9.91881 -9.91499 -9.90703 -9.90693 -9.90654 -9.90481 -9.90461 -9.87771 -9.87564 -9.87449 -9.87092 -9.86943 -9.86931 -9.86509 -0.98505 -0.90745 -0.85270 -0.81398 -0.76790 -0.71284 -0.69983 -0.68303 -0.67811 -0.66624 -0.64333 -0.61693 -0.58431 -0.56932 -0.56197 -0.54937 -0.52065 -0.49642 -0.49580 -0.48575 -0.48211 -0.47910 -0.45376 -0.42712 -0.40849 -0.40527 -0.40122 -0.39879 -0.39426 -0.38787 -0.37925 -0.37465 -0.36951 -0.36622 -0.36231 -0.35382 -0.33903 -0.33813 -0.33616 -0.33181 -0.32660 -0.31832 -0.30907 -0.30289 -0.29933 -0.29726 -0.28777 -0.28152 -0.27242 -0.27094 -0.26371 -0.25923 -0.25553 -0.24891 -0.23681 -0.22643 -0.21055 -0.18299 -0.15685</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.06297 -0.03657 0.02384 0.04729 0.06638 0.07308 0.08941 0.09313 0.09591 0.09971 0.10227 0.10445 0.10940 0.12019 0.12340 0.13255 0.13836 0.14016 0.14865 0.15165 0.15418 0.15744 0.16110 0.16226 0.16531 0.16694 0.17264 0.17402 0.17683 0.17929 0.18532 0.18832 0.19399 0.19758 0.19949 0.20695 0.21071 0.21473 0.21849 0.22565 0.23434 0.23640 0.23950 0.24544 0.25099 0.25358 0.25772 0.26461 0.26814 0.27111 0.27905 0.28507 0.28867 0.29806 0.30206 0.31284 0.31474 0.31958 0.33145 0.33747 0.34427 0.34579 0.35017 0.35598 0.35838 0.36558 0.37086 0.37316 0.37693 0.38119 0.39594 0.39793 0.40991 0.41291 0.42028 0.42166 0.42493 0.43249 0.43673 0.44378 0.45062 0.45711 0.46664 0.47302 0.47630 0.48324 0.49113 0.49739 0.50616 0.50997 0.52121 0.52345 0.52968 0.53631 0.54762 0.55828 0.56376 0.57324 0.59444 0.62694 0.63698 0.64316 0.66751 0.67339 0.68389 0.70192 0.71898 0.74833 0.76316 0.76936 0.78662 0.81100 0.82466 0.85181 0.86458 0.87955 0.89323 0.89902 0.90568 0.91648 0.92721 0.94441 0.95286 0.96310 0.97320 0.98755 0.99560 1.00012 1.02228 1.02845 1.03910 1.04773 1.06228 1.06771 1.07422 1.08593 1.09559 1.10346 1.11232 1.12144 1.12803 1.13974 1.14765 1.15852 1.17736 1.17919 1.20507 1.21676 1.22284 1.23931 1.24626 1.25389 1.28555 1.30249 1.30857 1.32933 1.35174 1.39721 1.42783 1.45855 1.51538 1.52849 1.55679 1.71847 1.80374 22.27582 22.48817 22.49496 22.52551 22.57041 22.58099 22.58845 22.61001 22.62727 22.64982 22.66128 22.67813 22.67981 22.70464 22.71413 22.72352 22.78136 31.49243 31.52823 41.54451 41.58361</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.274868 -0.278074 -0.330931 -0.693660 -0.416798 -0.015214 -0.377761 -0.372628 -0.351890 -0.769076 -0.353780 -0.379614 -0.316238 -0.716225 0.184036 0.236314 -0.344933 -0.323389 -0.409437 -0.408492 0.515262 0.195407 0.201596 0.185384 0.194079 0.235881 0.178754 0.192619 0.206600 0.179172 0.248731 0.217503 0.205328 0.239879 0.189809 0.198522 0.190909 0.259606 0.213894 0.224792 0.224907 0.207399 0.208236 0.265277 0.269786 0.221479 0.221393 0.309927 0.310530</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.274868 -0.278074 -0.082200 -0.073202 -0.019796 0.170171 0.052200 -0.001255 0.033881 -0.106367 0.034552 0.070901 0.122447 -0.075683 0.184036 0.236314 -0.079656 -0.053603 -0.187959 -0.187099 0.515262</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.06783577e-01 4.46248947e-01 9.90268268e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80584603e+02 2.55296253e+01 1.67526791e+02 7.53292425e+00 1.05191693e+01 1.80678121e+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">-5.7163 -5.6045 -0.0005 -0.0004 0.0003 8.0123 20.2967 24.8196 30.0622</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">19.8737 24.6116 29.9194 42.7869 55.0587 65.4517 72.6112 81.5166 104.4421 113.0819 119.9969 128.0614 147.8151 174.9577 181.1525 201.5228 229.6713 233.3497 245.5415 263.5444 290.6792 300.3081 333.6231 363.6980 371.6376 383.0265 409.5381 410.5851 411.7934 416.3401 444.7450 470.0769 503.8552 519.0593 563.6843 609.7992 628.9692 633.3955 678.0020 726.7605 739.9535 744.1167 755.8284 787.2105 809.1455 817.6842 826.0950 840.1064 845.2838 872.9755 883.9543 898.9393 949.7358 969.0674 974.4344 975.3086 983.9324 987.6475 1002.1549 1011.0190 1018.1734 1030.2681 1059.2312 1062.2551 1071.1926 1077.5438 1086.1092 1121.3137 1129.5863 1135.0194 1168.0478 1178.4599 1187.9900 1198.7305 1217.9072 1235.6760 1247.6756 1257.9715 1265.6599 1276.7328 1280.4679 1286.6852 1291.3836 1308.1311 1313.1000 1324.0046 1330.3125 1340.4462 1353.7669 1363.4283 1366.4220 1374.6571 1383.8176 1386.4099 1391.3543 1440.1445 1446.4348 1457.0776 1461.4492 1464.5061 1466.3491 1475.4559 1477.1254 1477.6547 1482.6197 1485.3838 1486.9024 1490.5540 1516.5792 1569.8527 1608.5433 1630.9770 1645.7607 2828.8141 2835.8002 2945.2683 2952.1138 2963.5301 2964.3200 2966.5501 2969.6917 2977.0259 2986.4453 3000.3187 3008.1271 3017.1624 3026.2647 3043.9815 3061.5199 3062.0425 3064.6255 3066.1806 3089.9638 3091.6483 3123.2559 3126.1753 3158.2447 3175.5579 3443.7394 3559.9004 3699.6239</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">4.2535 5.1723 4.8758 4.4766 2.7634 2.1250 2.9349 3.1803 4.4774 3.2095 3.1446 2.0503 2.4494 2.8978 3.3616 2.4442 1.1360 1.1228 3.6976 2.8570 4.8732 5.1607 2.6803 3.1788 2.9867 2.5336 1.9070 1.4710 1.5385 1.4965 2.8141 4.7252 2.9600 2.8443 1.5974 4.9147 2.3597 6.8961 4.0134 1.0654 1.1209 4.8499 4.5687 1.2243 2.4952 4.6536 1.2659 3.3773 1.8693 1.2781 1.8766 1.9319 1.8434 1.3516 1.3808 1.9487 1.3504 2.6702 2.7644 3.1392 1.4893 1.6120 4.5555 2.4795 2.0248 2.2485 1.8802 2.3991 1.2253 2.5790 2.1329 1.3009 1.7375 1.5778 1.2523 1.2788 1.2943 3.0398 1.1467 1.1167 1.3608 1.1243 1.0930 1.3198 1.4385 2.9425 1.3501 1.4422 1.6603 1.4395 1.3143 1.3861 1.2575 1.2177 4.8024 1.1374 4.1792 1.1256 1.1109 1.0713 1.0740 1.0632 1.0711 1.0825 1.0805 1.0630 1.0764 1.0918 3.1566 7.2228 9.1217 3.4938 1.3889 1.0790 1.0744 1.0593 1.0597 1.0564 1.0589 1.0407 1.0635 1.0377 1.0931 1.0988 1.0992 1.0577 1.1040 1.1035 1.0871 1.0992 1.1007 1.0976 1.0998 1.1054 1.0893 1.0895 1.0953 1.0947 1.0747 1.0451 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0010 0.0018 0.0026 0.0048 0.0049 0.0054 0.0091 0.0125 0.0288 0.0242 0.0267 0.0198 0.0315 0.0523 0.0650 0.0585 0.0353 0.0360 0.1313 0.1169 0.2426 0.2742 0.1758 0.2477 0.2430 0.2190 0.1884 0.1461 0.1537 0.1528 0.3280 0.6152 0.4427 0.4515 0.2990 1.0768 0.5500 1.6301 1.0870 0.3316 0.3616 1.5822 1.5378 0.4470 0.9625 1.8332 0.5090 1.4044 0.7869 0.5739 0.8639 0.9198 0.9797 0.7479 0.7725 1.0922 0.7703 1.5346 1.6358 1.8906 0.9097 1.0081 3.0114 1.6484 1.3689 1.5382 1.3068 1.7773 0.9212 1.9575 1.7145 1.0645 1.4448 1.3358 1.0944 1.1504 1.1871 2.8342 1.0823 1.0725 1.3146 1.0967 1.0740 1.3307 1.4614 3.0391 1.4077 1.5268 1.7927 1.5766 1.4458 1.5433 1.4187 1.3790 5.4776 1.3898 5.1516 1.4080 1.3979 1.3538 1.3606 1.3638 1.3769 1.3925 1.3994 1.3818 1.4022 1.4291 4.2776 10.4876 13.9056 5.4757 2.2165 5.0871 5.0906 5.4142 5.4415 5.4662 5.4824 5.3962 5.5260 5.4184 5.7441 5.8279 5.8600 5.6731 5.9568 6.0243 6.0031 6.0722 6.0907 6.0799 6.1869 6.2254 6.2607 6.2733 6.4370 6.5041 7.5090 7.8031 8.9027</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.5633 1.1700 0.9829 0.2865 0.7467 0.6375 0.7399 0.1857 0.5654 2.5021 0.5360 0.1786 0.3122 1.1072 3.1103 2.4923 1.4980 0.1667 0.5753 0.5862 8.3379 5.5161 4.9603 2.4452 6.8113 4.8062 80.0386 248.6288 31.3422 2.0464 2.6815 4.1950 6.4449 3.0010 60.1337 20.4355 14.2954 1.6709 33.5427 15.1929 0.3663 8.5746 17.4463 2.0039 2.9737 4.3397 1.7892 11.6543 75.2078 0.6486 2.7621 4.1604 5.9674 0.7662 0.4389 4.0975 0.1964 4.1034 14.9755 0.7295 8.1372 9.2687 286.8055 5.4288 12.3676 4.5194 0.5641 23.6321 12.3501 12.4048 34.7527 156.6611 22.4379 5.9809 15.8108 36.4009 1.8606 260.1522 1.0181 7.9570 9.7408 0.1820 2.5004 1.5817 3.2222 91.9162 29.0286 8.2986 1.8561 1.1128 15.4363 6.9647 26.4061 10.3401 11.5641 36.8584 4.6920 18.0963 0.7162 0.5390 0.8404 4.5134 6.2489 5.6065 2.6021 8.7604 8.5018 26.6420 64.1761 29.4578 300.5719 98.5137 282.6123 39.3749 227.8454 9.0142 8.5889 49.2106 4.3941 28.5940 99.1954 35.7094 11.7573 4.8780 19.0261 65.0149 15.7880 114.3148 7.3519 56.0383 91.8059 56.4270 33.7781 22.8817 14.0003 20.0278 7.5686 2.5716 2.1206 104.3764 22.6811</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:string"
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                  </list>
               </property>
               <property>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.081</scalar>
                        </list>
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                           <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">1.946</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4390</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5497 0.9474 -3.9455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.6605 -17.5938 -9.0667 1.5497 0.9474 -3.9455</array>
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               </property>
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                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
