<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">#popt=(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="N"
                        id="a1"
                        x3="1.3925"
                        y3="0.1983"
                        z3="-0.1836"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.5330"
                        y3="0.2805"
                        z3="-0.1654"/>
                  <atom elementType="N"
                        id="a3"
                        x3="6.3173"
                        y3="0.2250"
                        z3="-0.3073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-8.4570"
                        y3="0.4707"
                        z3="-0.2561"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0843"
                        y3="0.2401"
                        z3="-0.1756"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1869"
                        y3="-0.5042"
                        z3="0.2386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.8408"
                        y3="0.2120"
                        z3="-0.2462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5868"
                        y3="-0.5345"
                        z3="0.2126"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3638"
                        y3="-0.4685"
                        z3="0.2728"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.1364"
                        y3="-0.5133"
                        z3="0.1238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.7625"
                        y3="-0.3859"
                        z3="0.2464"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.0080"
                        y3="0.3759"
                        z3="-0.2118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.3119"
                        y3="-0.2945"
                        z3="0.2250"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.4852"
                        y3="-0.6562"
                        z3="-0.3610"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.5747"
                        y3="1.3545"
                        z3="0.5879"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.0943"
                        y3="0.3547"
                        z3="-1.2678"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0630"
                        y3="1.2531"
                        z3="0.2484"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1875"
                        y3="-0.6263"
                        z3="1.3289"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1664"
                        y3="-1.5066"
                        z3="-0.2066"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.8235"
                        y3="1.2132"
                        z3="0.2000"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8047"
                        y3="0.3513"
                        z3="-1.3352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5822"
                        y3="-1.5343"
                        z3="-0.2380"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.6169"
                        y3="-0.6561"
                        z3="1.3022"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3593"
                        y3="-0.5657"
                        z3="1.3653"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3807"
                        y3="-1.4780"
                        z3="-0.1551"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1065"
                        y3="-1.4888"
                        z3="-0.3805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1654"
                        y3="-0.7252"
                        z3="1.2008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4071"
                        y3="1.1328"
                        z3="0.2239"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7960"
                        y3="-1.3976"
                        z3="-0.1762"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.7877"
                        y3="-0.4827"
                        z3="1.3390"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.5063"
                        y3="1.2237"
                        z3="0.2210"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.9736"
                        y3="1.3977"
                        z3="0.1894"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.9926"
                        y3="0.4654"
                        z3="-1.3062"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.3529"
                        y3="-0.3654"
                        z3="1.3173"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.3649"
                        y3="-1.3110"
                        z3="-0.1789"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.3231"
                        y3="-1.4700"
                        z3="-1.0767"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.7163"
                        y3="-1.0951"
                        z3="0.6164"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.3667"
                        y3="-0.1068"
                        z3="-0.7101"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7618"
                        y3="2.0860"
                        z3="0.5645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.4722"
                        y3="1.8961"
                        z3="0.2665"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.7270"
                        y3="1.0359"
                        z3="1.6257"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.3165"
                        y3="0.0418"
                        z3="0.0844"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.4316"
                        y3="1.4106"
                        z3="0.1373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 11 H 28 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.14449999999994</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/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,5,7,13,11,9,6,8,10,4,2,1,3/E:(1,2)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s7;s2;s11;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;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-29400.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=000088084.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">000088084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">14 14 14 14 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="43">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">2 2 2 2 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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">6 8 28 9 11 31 10 14 15 13 42 43 6 9 16 17 18 19 8 10 20 21 22 23 24 25 26 27 12 29 30 13 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4578 1.4561 1.0196 1.456 1.4579 1.0196 1.4579 1.464 1.464 1.4588 1.0191 1.0192 1.5302 1.5298 1.0982 1.0984 1.0971 1.097 1.5298 1.5302 1.0963 1.0985 1.0967 1.0968 1.0968 1.0966 1.0986 1.098 1.5302 1.0969 1.0972 1.5298 1.0983 1.0982 1.0954 1.0951 1.0958 1.0961 1.0958 1.0938 1.0964 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">6 6 8 9 9 11 10 10 14 13 13 42 6 6 6 9 9 16 1 1 1 5 5 18 8 8 8 10 10 20 1 1 1 7 7 22 2 2 2 5 5 24 3 3 3 7 7 26 2 2 2 12 12 29 11 11 11 13 13 32 4 4 4 12 12 34 3 3 3 36 36 37 3 3 3 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 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 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">8 28 28 11 31 31 14 15 15 42 43 43 9 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 5 24 25 24 25 25 7 26 27 26 27 27 12 29 30 29 30 30 13 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">110.9146 109.7406 109.9233 110.9203 109.924 109.7481 110.6218 110.628 110.2757 109.333 109.6851 106.2693 112.9655 109.1181 109.1477 109.4033 109.2851 106.7289 111.9768 109.9372 109.7701 108.8802 108.6075 107.5553 112.9687 108.0986 109.4064 110.3547 109.126 106.689 110.1907 110.0942 110.4026 108.9707 109.2416 107.8925 110.1897 110.4046 110.1055 109.2427 108.9614 107.888 111.9799 109.6329 111.4921 106.6696 110.5484 106.2375 111.9808 109.7871 109.9374 108.5989 108.8697 107.5525 112.9592 109.1653 109.1213 109.2747 109.403 106.7253 110.1816 109.477 109.1025 110.1812 110.0422 107.8125 110.6681 112.1177 110.5874 108.435 106.4556 108.3757 111.8514 110.2291 112.2761 105.767 108.5338 107.8996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">8 8 8 28 28 28 6 6 6 28 28 28 11 11 11 31 31 31 9 9 9 31 31 31 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 42 42 42 43 43 43 9 9 9 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 2 2 2 29 29 29 30 30 30 11 11 11 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">5 18 19 5 18 19 7 22 23 7 22 23 5 24 25 5 24 25 12 29 30 12 29 30 7 26 27 7 26 27 36 37 38 36 37 38 39 40 41 39 40 41 12 34 35 12 34 35 1 18 19 1 18 19 1 18 19 2 24 25 2 24 25 2 24 25 1 22 23 1 22 23 1 22 23 3 26 27 3 26 27 3 26 27 13 32 33 13 32 33 13 32 33 4 34 35 4 34 35 4 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-179.55 59.2803 -58.8403 58.8012 -62.3684 179.5109 179.631 59.4089 -59.611 -58.8273 -179.0494 61.9307 179.6308 -59.6091 59.4136 -58.8139 61.9462 -179.0311 -179.548 -58.8348 59.2928 58.7936 179.5067 -62.3656 -160.8811 -42.6901 74.6666 76.62 -165.189 -47.8323 60.8091 -60.3985 178.5263 -176.4866 62.3058 -58.7694 -63.4618 179.1653 58.8388 173.8375 56.4646 -63.8619 -176.9415 -55.6186 62.1475 -60.7842 60.5387 178.3049 -179.2357 -57.4577 59.3824 58.8421 -179.3799 -62.5398 -57.4433 64.3347 -178.8252 -179.3153 59.2304 -58.4107 -57.5536 -179.0079 63.351 58.9698 -62.4845 179.8743 -179.3094 -58.4123 59.239 58.2812 179.1783 -63.1704 -57.5332 63.3639 -178.9848 -179.2297 60.831 -54.254 -58.0908 -178.03 66.885 58.8362 -61.103 -176.188 -179.2285 -57.4411 58.8517 59.3715 -178.8411 -62.5484 -57.4547 64.3327 -179.3746 -179.3124 59.7854 -58.9657 58.9618 -61.9403 179.3085 -57.5511 -178.4532 62.7956</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">232</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 10731 NPrTT= 52402 LenC2= 8008 LenP2D= 25056.</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= 206 RedAO= T EigKep= 3.80D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 12 out of a maximum of 232</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="123">0.00059 0.00182 0.00314 0.00367 0.00371 0.00378 0.00487 0.00643 0.00802 0.00852 0.00885 0.00927 0.00948 0.01017 0.02096 0.02456 0.02544 0.02646 0.03534 0.03552 0.03640 0.04283 0.04289 0.04300 0.04334 0.04569 0.04668 0.04843 0.04864 0.04890 0.05544 0.05550 0.05555 0.05562 0.05600 0.05657 0.07060 0.07096 0.07492 0.07520 0.08241 0.08332 0.08360 0.09160 0.09217 0.09222 0.09233 0.09309 0.09620 0.11787 0.11798 0.12062 0.12203 0.12209 0.12672 0.12732 0.12733 0.12741 0.12856 0.12902 0.15875 0.15982 0.16001 0.16019 0.16032 0.16045 0.16158 0.16288 0.17901 0.19162 0.21806 0.21865 0.21899 0.21906 0.21930 0.21977 0.22047 0.22784 0.23131 0.24834 0.26515 0.29337 0.29407 0.29439 0.29529 0.29598 0.29891 0.33005 0.33847 0.33864 0.33872 0.33878 0.33884 0.33942 0.33959 0.34001 0.34015 0.34021 0.34035 0.34040 0.34057 0.34080 0.34086 0.34097 0.34118 0.34147 0.34157 0.34210 0.34253 0.34291 0.34697 0.36658 0.36886 0.37242 0.37373 0.37453 0.38025 0.39061 0.40534 0.44395 0.44459 0.44529 0.44879</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.09946133D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00560770 0.00001786 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000923 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">2.79405 2.79414 1.94796 2.79341 2.79420 1.94800 2.80348 2.79204 2.79044 2.79180 1.93593 1.93765 2.91173 2.91212 2.08732 2.10257 2.12031 2.09527 2.91281 2.91459 2.09629 2.08795 2.09557 2.12089 2.12054 2.09566 2.09404 2.12517 2.91149 2.09561 2.12090 2.91404 2.10271 2.08680 2.11545 2.09302 2.08770 2.11876 2.08799 2.08407 2.08757 2.11976 2.00289 1.94055 1.94039 2.00446 1.94113 1.93982 1.94743 1.97749 1.94604 1.99957 1.98469 1.95255 1.96650 1.90979 1.90551 1.91010 1.90443 1.86473 1.93946 1.96675 1.88137 1.90957 1.90691 1.85706 1.95149 1.89905 1.90920 1.92457 1.90671 1.87103 1.93855 1.88146 1.96632 1.90900 1.90864 1.85731 1.93828 1.96685 1.88281 1.90803 1.90803 1.85728 1.98182 1.87137 1.94355 1.89306 1.90714 1.86209 1.93802 1.88252 1.96585 1.90862 1.90954 1.85673 1.96861 1.90475 1.91488 1.90162 1.90630 1.86476 1.92994 1.98767 1.88325 1.89716 1.90159 1.86151 1.91451 1.98100 1.91443 1.88396 1.88465 1.88263 1.92831 1.90833 1.97356 1.87863 1.88765 1.88452 -3.11523 1.01763 -1.02621 0.94693 -1.20340 3.03595 -3.14024 1.05184 -0.99212 -0.91914 -3.01023 1.22899 -3.12958 -0.98207 1.06300 -0.90752 1.23999 -2.99812 -3.13529 -1.04431 0.99934 0.92517 3.01615 -1.22338 -2.93322 -0.84251 1.18840 1.13632 -3.05615 -1.02524 0.99409 -1.11474 3.06137 -3.05844 1.11591 -0.99116 -1.06874 -3.13325 1.04972 3.00007 0.93556 -1.16465 2.97684 -1.16419 0.89871 -1.03031 1.11184 -3.10844 -3.11798 -0.93518 1.09147 1.03609 -3.06430 -1.03764 -0.99911 1.18369 -3.07284 -3.12471 0.97747 -1.04921 -0.99577 3.10642 1.07973 1.03899 -1.14201 3.11449 3.10921 -1.09935 0.92826 0.97922 3.05384 -1.20173 -1.05955 1.01508 3.04269 3.00543 0.92709 -1.09651 -1.16247 3.04238 1.01878 0.88956 -1.18878 3.07080 -3.10760 -0.99143 1.04625 1.10023 -3.06679 -1.02910 -0.92698 1.18919 -3.05632 3.14109 0.94706 -1.07510 1.02315 -1.17088 3.09014 -1.00793 3.08122 1.05906</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">0.000017 0.000003 0.023620 0.005608</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.867048e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">6 8 28 9 11 31 10 14 15 13 42 43 6 9 16 17 18 19 8 10 20 21 22 23 24 25 26 27 12 29 30 13 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4785 1.4786 1.0308 1.4782 1.4786 1.0308 1.4835 1.4775 1.4766 1.4774 1.0245 1.0254 1.5408 1.541 1.1046 1.1126 1.122 1.1088 1.5414 1.5423 1.1093 1.1049 1.1089 1.1223 1.1221 1.109 1.1081 1.1246 1.5407 1.1089 1.1223 1.542 1.1127 1.1043 1.1194 1.1076 1.1048 1.1212 1.1049 1.1028 1.1047 1.1217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">6 6 8 9 9 11 10 10 14 13 13 42 6 6 6 9 9 16 1 1 1 5 5 18 8 8 8 10 10 20 1 1 1 7 7 22 2 2 2 5 5 24 3 3 3 7 7 26 2 2 2 12 12 29 11 11 11 13 13 32 4 4 4 12 12 34 3 3 3 36 36 37 3 3 3 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 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 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">8 28 28 11 31 31 14 15 15 42 43 43 9 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 5 24 25 24 25 25 7 26 27 26 27 27 12 29 30 29 30 30 13 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">114.7572 111.1856 111.176 114.847 111.2184 111.1438 111.5795 113.3019 111.4997 114.5671 113.7141 111.8731 112.672 109.423 109.1777 109.4405 109.1158 106.8411 111.1226 112.6865 107.7943 109.41 109.2579 106.4017 111.8122 108.8078 109.3892 110.2695 109.2462 107.2021 111.071 107.8 112.6616 109.3774 109.3571 106.4163 111.0554 112.6921 107.877 109.322 109.3219 106.4142 113.5499 107.2216 111.3572 108.4646 109.2709 106.6898 111.0401 107.8604 112.6348 109.3559 109.4086 106.3829 112.7932 109.1339 109.7144 108.9551 109.2228 106.8428 110.5773 113.8851 107.902 108.6992 108.9531 106.6568 109.6932 113.5027 109.6888 107.9427 107.9823 107.8666 110.4841 109.3393 113.0767 107.6376 108.1541 107.9749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">8 8 8 28 28 28 6 6 6 28 28 28 11 11 11 31 31 31 9 9 9 31 31 31 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 42 42 42 43 43 43 9 9 9 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 2 2 2 29 29 29 30 30 30 11 11 11 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">5 18 19 5 18 19 7 22 23 7 22 23 5 24 25 5 24 25 12 29 30 12 29 30 7 26 27 7 26 27 36 37 38 36 37 38 39 40 41 39 40 41 12 34 35 12 34 35 1 18 19 1 18 19 1 18 19 2 24 25 2 24 25 2 24 25 1 22 23 1 22 23 1 22 23 3 26 27 3 26 27 3 26 27 13 32 33 13 32 33 13 32 33 4 34 35 4 34 35 4 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-178.4895 58.3056 -58.7977 54.2553 -68.9496 173.9471 180.0773 60.2662 -56.8442 -52.6627 -172.4737 70.4159 -179.312 -56.2687 60.9057 -51.9972 71.0461 -171.7796 -179.6389 -59.8345 57.258 53.0084 172.8129 -70.0947 -168.0614 -48.2723 68.0901 65.1064 -175.1045 -58.7421 56.9574 -63.8697 175.4038 -175.2359 63.937 -56.7895 -61.2344 -179.5221 60.1445 171.8914 53.6037 -66.7297 170.5605 -66.7034 51.4922 -59.0322 63.7039 -178.1006 -178.6471 -53.582 62.5367 59.3635 -175.5714 -59.4527 -57.2448 67.8203 -176.0609 -179.0329 56.005 -60.1153 -57.0534 177.9845 61.8642 59.5296 -65.4324 178.4472 178.1447 -62.9881 53.1856 56.1051 174.9723 -68.854 -60.7075 58.1597 174.3335 172.1986 53.1186 -62.8254 -66.6044 174.3156 58.3717 50.9679 -68.112 175.944 -178.0522 -56.8046 59.946 63.0385 -175.7139 -58.9633 -53.1121 68.1355 -175.114 179.9713 54.2624 -61.5987 58.6222 -67.0867 177.0522 -57.7503 176.5409</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.3925"
                                 y3="0.1983"
                                 z3="-0.1836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.5330"
                                 y3="0.2805"
                                 z3="-0.1654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.3173"
                                 y3="0.2250"
                                 z3="-0.3073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-8.4570"
                                 y3="0.4707"
                                 z3="-0.2561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0843"
                                 y3="0.2401"
                                 z3="-0.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.1869"
                                 y3="-0.5042"
                                 z3="0.2386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.8408"
                                 y3="0.2120"
                                 z3="-0.2462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5868"
                                 y3="-0.5345"
                                 z3="0.2126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.3638"
                                 y3="-0.4685"
                                 z3="0.2728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.1364"
                                 y3="-0.5133"
                                 z3="0.1238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.7625"
                                 y3="-0.3859"
                                 z3="0.2464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.0080"
                                 y3="0.3759"
                                 z3="-0.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.3119"
                                 y3="-0.2945"
                                 z3="0.2250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.4852"
                                 y3="-0.6562"
                                 z3="-0.3610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.5747"
                                 y3="1.3545"
                                 z3="0.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.0943"
                                 y3="0.3547"
                                 z3="-1.2678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.0630"
                                 y3="1.2531"
                                 z3="0.2484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1875"
                                 y3="-0.6263"
                                 z3="1.3289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1664"
                                 y3="-1.5066"
                                 z3="-0.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.8235"
                                 y3="1.2132"
                                 z3="0.2000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8047"
                                 y3="0.3513"
                                 z3="-1.3352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.5822"
                                 y3="-1.5343"
                                 z3="-0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.6169"
                                 y3="-0.6561"
                                 z3="1.3022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.3593"
                                 y3="-0.5657"
                                 z3="1.3653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3807"
                                 y3="-1.4780"
                                 z3="-0.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1065"
                                 y3="-1.4888"
                                 z3="-0.3805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1654"
                                 y3="-0.7252"
                                 z3="1.2008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4071"
                                 y3="1.1328"
                                 z3="0.2239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7960"
                                 y3="-1.3976"
                                 z3="-0.1762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.7877"
                                 y3="-0.4827"
                                 z3="1.3390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.5063"
                                 y3="1.2237"
                                 z3="0.2210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.9736"
                                 y3="1.3977"
                                 z3="0.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.9926"
                                 y3="0.4654"
                                 z3="-1.3062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.3529"
                                 y3="-0.3654"
                                 z3="1.3173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.3649"
                                 y3="-1.3110"
                                 z3="-0.1789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.3231"
                                 y3="-1.4700"
                                 z3="-1.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.7163"
                                 y3="-1.0951"
                                 z3="0.6164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.3667"
                                 y3="-0.1068"
                                 z3="-0.7101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7618"
                                 y3="2.0860"
                                 z3="0.5645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.4722"
                                 y3="1.8961"
                                 z3="0.2665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.7270"
                                 y3="1.0359"
                                 z3="1.6257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.3165"
                                 y3="0.0418"
                                 z3="0.0844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.4316"
                                 y3="1.4106"
                                 z3="0.1373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 28 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.14449999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,5,7,13,11,9,6,8,10,4,2,1,3/E:(1,2)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s7;s2;s11;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.926219 0.000000 4.926426 9.851478 0.000000 9.853533 4.928507 14.776432 0.000000 2.477166 2.449054 7.402787 7.376745 0.000000 1.457817 3.823170 6.197705 8.712759 1.530194 0.000000 2.449138 7.374561 2.477288 12.300525 4.925686 3.754858 0.000000 1.456133 6.185391 3.842365 11.099352 3.771960 2.400232 1.529796 0.000000 3.842228 1.456039 8.728056 6.187804 1.529803 2.551179 6.263346 4.951406 0.000000 3.823304 8.710468 1.457895 13.634262 6.273305 4.950840 1.530209 2.551234 7.501814 0.000000 6.197597 1.457854 11.110434 3.825650 3.754879 4.950820 8.638108 7.350880 2.400267 9.900479 0.000000 7.402684 2.477273 12.326594 2.451234 4.925705 6.273294 9.850224 8.653296 3.772008 11.184854 1.530215 0.000000 8.727908 3.842281 13.649480 1.458850 6.263328 7.501744 11.174135 9.901617 4.951389 12.450634 2.551128 1.529832 0.000000 6.154887 11.059674 1.464031 15.982323 8.618240 7.324466 3.748146 4.933371 9.871157 2.402564 12.265731 13.533438 14.813116 0.000000 5.365371 10.192474 1.464038 15.081294 7.777217 6.661889 3.078187 4.428602 9.127946 2.402659 11.475091 12.646008 13.988873 2.402569 0.000000 2.717375 2.677321 7.474704 7.432788 1.098241 2.156020 5.041750 4.066049 2.159337 6.442949 4.036952 5.025936 6.427166 8.686313 7.953413 0.000000 2.707159 2.686649 7.472257 7.452376 1.098362 2.156490 5.037437 4.064214 2.157912 6.447345 4.046310 5.043242 6.437730 8.780007 7.645914 1.762658 0.000000 2.102296 4.110637 6.401274 8.856806 2.152126 1.097116 4.065746 2.647866 2.765751 5.094767 5.072682 6.462382 7.587469 7.490867 6.728222 3.057486 2.502674 0.000000 2.100127 4.108647 6.390786 8.847327 2.148528 1.097009 4.056645 2.641788 2.776578 5.079046 5.074961 6.455002 7.588177 7.369658 7.062820 2.485950 3.055224 1.770066 0.000000 2.662129 7.424388 2.730006 12.311377 5.017420 4.021916 1.096264 2.141037 6.412183 2.170326 8.733766 9.875679 11.237033 4.149388 2.782002 5.203481 4.886903 4.228318 4.575698 0.000000 2.677368 7.430699 2.717662 12.309671 5.025869 4.036980 1.098467 2.159539 6.427140 2.156302 8.743102 9.876827 11.244113 3.938299 3.518185 4.899465 5.197647 4.597528 4.238249 1.760700 0.000000 2.102439 6.379219 4.129275 11.219817 4.073771 2.650607 2.152604 1.096659 5.085249 2.774397 7.449704 8.800062 9.982219 4.982529 4.996732 4.259749 4.614506 3.002370 2.416163 3.046543 2.500768 0.000000 2.106361 6.391583 4.130350 11.239628 4.084844 2.656919 2.156171 1.096777 5.089423 2.785121 7.459441 8.817376 9.993607 5.144568 4.496323 4.625973 4.277523 2.429729 3.000796 2.482944 3.062940 1.773318 0.000000 4.130229 2.106340 8.871651 6.394139 2.156226 2.785026 6.453138 5.078740 1.096825 7.597999 2.656997 4.084956 5.089409 9.995123 9.171035 3.062773 2.497177 2.547781 3.120148 6.538304 6.791795 5.284617 4.977421 0.000000 4.128902 2.102433 8.864456 6.381932 2.152427 2.774141 6.447593 5.069660 1.096574 7.583879 2.650822 4.073999 5.085458 9.902208 9.422011 2.500343 3.059093 3.085984 2.547781 6.772057 6.557297 4.963912 5.270223 1.773236 0.000000 4.083977 8.821431 2.099644 13.704877 6.430947 5.055214 2.124324 2.758866 7.567906 1.098550 9.950204 11.271099 12.490382 2.520281 3.343316 6.529603 6.780580 5.278496 4.943192 3.046945 2.447877 2.528728 3.118169 7.722571 7.490600 0.000000 4.123614 8.862285 2.122291 13.752182 6.471865 5.075444 2.174102 2.768047 7.590516 1.098031 9.979439 11.316039 12.522807 2.797401 2.585909 6.814985 6.604067 4.980530 5.251796 2.561189 3.072727 3.065569 2.551452 7.528188 7.703817 1.757004 0.000000 1.019588 5.028176 5.021587 9.897941 2.676488 2.041782 2.644194 2.042476 4.097101 4.077664 6.353811 7.466354 8.835052 6.362855 5.185146 3.014566 2.473149 2.408917 2.948067 2.417855 2.964797 2.950870 2.413817 4.286428 4.615988 4.574237 4.304802 0.000000 6.390969 2.100311 11.231895 4.110943 4.056942 5.079322 8.785785 7.443241 2.642049 9.976199 1.096927 2.148375 2.776246 12.304946 11.723938 4.238482 4.598020 5.262652 4.963690 9.014077 8.852908 7.379725 7.595168 3.000964 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11.918694 13.292993 3.368430 1.093822 7.304850 6.882698 6.246095 6.694018 2.156768 3.232381 4.884714 4.237182 8.580505 8.917411 3.755215 2.943368 4.470795 11.142318 10.885312 9.314464 11.761550 12.012151 13.363062 13.579488 4.216199 3.733920 3.635723 0.000000 6.328338 11.131538 2.110833 16.001384 8.726482 7.670581 4.035607 5.456909 10.116238 3.358799 12.445715 13.574077 14.945570 2.628338 1.096419 8.838264 8.559405 7.781905 8.073221 3.712652 4.289803 5.994520 5.582145 10.194421 10.423144 4.180035 3.614617 6.113091 12.710357 12.534516 10.999166 13.455255 13.631622 15.033368 15.186290 3.627264 3.021472 2.401143 1.746521 0.000000 5.694913 10.442522 2.135861 15.310600 8.055705 6.860675 3.537368 4.648039 9.313227 2.680622 11.659013 12.883797 14.171190 2.717544 1.096235 8.367145 7.913800 6.753966 7.270702 3.239501 4.216093 5.220984 4.456505 9.230048 9.614632 3.609012 2.391779 5.502342 11.914206 11.617946 10.330967 12.786677 13.065593 14.152821 14.399520 3.733341 2.557061 3.074141 1.777770 1.772764 0.000000 10.713496 5.793811 15.639779 1.019135 8.238692 9.520321 13.162553 11.917932 6.973947 14.463610 4.576908 3.338492 2.037471 16.822090 15.953273 8.338520 8.343525 9.608390 9.612888 13.192617 13.201399 12.006960 12.015662 7.100169 7.104398 14.511437 14.545105 10.779858 4.751285 4.728546 5.930765 3.608943 3.627880 2.354056 2.389171 16.748432 17.078988 17.701663 15.223810 16.891774 16.147995 0.000000 9.903817 5.036371 14.803154 1.019226 7.446529 8.829228 12.336755 11.189022 6.353548 13.703729 4.086760 2.658254 2.041760 16.058160 15.013168 7.544879 7.371120 8.936317 9.085919 12.256850 12.370021 11.406887 11.300336 6.502813 6.711401 13.854775 13.804749 9.843002 4.604547 4.278630 4.929555 2.458586 2.987610 2.389596 2.940228 16.061825 16.348172 16.887968 14.215881 15.911733 15.236105 1.630785 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.0900427 0.0868088 0.0860239</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.90601 -9.90542 -9.90533 -9.90488 -9.90451 -9.89984 -9.89968 -9.87985 -9.87923 -9.87613 -0.84194 -0.83096 -0.82597 -0.80773 -0.70848 -0.69016 -0.66520 -0.63477 -0.61553 -0.58513 -0.55756 -0.54183 -0.53439 -0.51964 -0.50880 -0.44432 -0.43644 -0.43521 -0.42631 -0.41687 -0.41428 -0.40368 -0.40136 -0.39159 -0.38301 -0.37811 -0.36952 -0.35981 -0.34562 -0.34249 -0.33445 -0.31846 -0.31701 -0.31605 -0.30382 -0.29986 -0.29770 -0.29494 -0.28990 -0.28096 -0.27478 -0.27245 -0.17415 -0.16503 -0.15929 -0.15488</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="145">0.06498 0.07035 0.07256 0.08322 0.09575 0.10066 0.10388 0.10951 0.11342 0.11635 0.12022 0.12519 0.13775 0.14097 0.14697 0.15095 0.15650 0.16322 0.16629 0.17515 0.17683 0.18230 0.18723 0.18962 0.19346 0.19486 0.20048 0.20799 0.21104 0.21212 0.21654 0.21745 0.22580 0.23354 0.23727 0.24180 0.24324 0.24852 0.24977 0.25396 0.26064 0.26612 0.27031 0.27443 0.28867 0.29863 0.30482 0.30738 0.31320 0.31480 0.32208 0.33177 0.34032 0.35268 0.36230 0.36534 0.37082 0.37891 0.38419 0.39903 0.40120 0.40405 0.42452 0.43048 0.43614 0.44865 0.46696 0.48769 0.49626 0.50314 0.51724 0.51822 0.52409 0.52884 0.56214 0.59278 0.59407 0.65130 0.65462 0.67583 0.69766 0.73904 0.76245 0.78476 0.80002 0.82781 0.84687 0.86024 0.88024 0.88743 0.90332 0.92857 0.95309 0.95499 0.95804 0.98034 0.98529 0.99260 0.99824 1.01196 1.01681 1.02373 1.02512 1.03651 1.04296 1.05166 1.06691 1.08581 1.10473 1.11942 1.13294 1.13674 1.14290 1.16196 1.16711 1.18612 1.19242 1.20398 1.21167 1.22316 1.23849 1.26082 1.29460 1.30869 1.37205 1.41842 1.47536 1.51808 1.58124 1.61859 22.50623 22.53238 22.55728 22.57706 22.60636 22.61056 22.62609 22.64062 22.67349 22.68320 22.69273 31.48279 31.53072 31.54357 31.55156</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-13.98126 -13.96840 -13.96772 -13.96583 -9.90923 -9.90601 -9.90542 -9.90533 -9.90488 -9.90451 -9.89984 -9.89968 -9.87985 -9.87923 -9.87613 -0.84194 -0.83096 -0.82597 -0.80773 -0.70848 -0.69016 -0.66520 -0.63477 -0.61553 -0.58513 -0.55756 -0.54183 -0.53439 -0.51964 -0.50880 -0.44432 -0.43644 -0.43521 -0.42631 -0.41687 -0.41428 -0.40368 -0.40136 -0.39159 -0.38301 -0.37811 -0.36952 -0.35981 -0.34562 -0.34249 -0.33445 -0.31846 -0.31701 -0.31605 -0.30382 -0.29986 -0.29770 -0.29494 -0.28990 -0.28096 -0.27478 -0.27245 -0.17415 -0.16503 -0.15929 -0.15488 0.06498 0.07035 0.07256 0.08322 0.09575 0.10066 0.10388 0.10951 0.11342 0.11635 0.12022 0.12519 0.13775 0.14097 0.14697 0.15095 0.15650 0.16322 0.16629 0.17515 0.17683 0.18230 0.18723 0.18962 0.19346 0.19486 0.20048 0.20799 0.21104 0.21212 0.21654 0.21745 0.22580 0.23354 0.23727 0.24180 0.24324 0.24852 0.24977 0.25396 0.26064 0.26612 0.27031 0.27443 0.28867 0.29863 0.30482 0.30738 0.31320 0.31480 0.32208 0.33177 0.34032 0.35268 0.36230 0.36534 0.37082 0.37891 0.38419 0.39903 0.40120 0.40405 0.42452 0.43048 0.43614 0.44865 0.46696 0.48769 0.49626 0.50314 0.51724 0.51822 0.52409 0.52884 0.56214 0.59278 0.59407 0.65130 0.65462 0.67583 0.69766 0.73904 0.76245 0.78476 0.80002 0.82781 0.84687 0.86024 0.88024 0.88743 0.90332 0.92857 0.95309 0.95499 0.95804 0.98034 0.98529 0.99260 0.99824 1.01196 1.01681 1.02373 1.02512 1.03651 1.04296 1.05166 1.06691 1.08581 1.10473 1.11942 1.13294 1.13674 1.14290 1.16196 1.16711 1.18612 1.19242 1.20398 1.21167 1.22316 1.23849 1.26082 1.29460 1.30869 1.37205 1.41842 1.47536 1.51808 1.58124 1.61859 22.50623 22.53238 22.55728 22.57706 22.60636 22.61056 22.62609 22.64062 22.67349 22.68320 22.69273 31.48279 31.53072 31.54357 31.55156</array>
                     <matrix cols="206"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  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">
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8646</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.0804 -91.4144 -103.3277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9440 -12.1759 5.4203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5271 2.1931 -9.7202 -1.9440 -12.1759 5.4203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.8215 7.1509 -6.4636 -11.5532 -10.2863 167.5984 8.4464 -2.7612 -4.0490 -5.8347</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14153.5009 -368.8934 -231.5369 -15.3243 -1040.2300 -11.0571 10.3029 -11.4908 -0.4544 -2523.3181 -2888.1711 -107.1533 162.5438 -12.3033 -5.0131</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="N"
                                 id="a1"
                                 x3="1.395702"
                                 y3="0.075581"
                                 z3="-0.050174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.582971"
                                 y3="0.173405"
                                 z3="-0.079496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.403555"
                                 y3="0.225216"
                                 z3="-0.343626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-8.519185"
                                 y3="0.733309"
                                 z3="-0.261989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.094177"
                                 y3="0.12362"
                                 z3="-0.069551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.17077"
                                 y3="-0.678174"
                                 z3="0.292609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.879258"
                                 y3="0.224302"
                                 z3="-0.153826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.660352"
                                 y3="-0.636477"
                                 z3="0.232458">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.393481"
                                 y3="-0.616094"
                                 z3="0.3038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.484039"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a11"
                                 x3="-4.879363"
                                 y3="-0.453565"
                                 z3="0.256073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.055777"
                                 y3="0.436471"
                                 z3="-0.188481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.428841"
                                 y3="-0.157566"
                                 z3="0.185308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.615284"
                                 y3="-0.615721"
                                 z3="-0.257077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.61613"
                                 y3="1.546566"
                                 z3="0.280316">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 y3="0.3416"
                                 z3="-1.152393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.068807"
                                 y3="1.10367"
                                 z3="0.456571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1305"
                                 y3="-0.969143"
                                 z3="1.375497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.182109"
                                 y3="-1.624197"
                                 z3="-0.28556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="3.816756"
                                 y3="1.193649"
                                 z3="0.381927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="3.843709"
                                 y3="0.445991"
                                 z3="-1.235668">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="2.664755"
                                 y3="-1.570093"
                                 z3="-0.365926">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.750412"
                                 y3="-0.947968"
                                 z3="1.306927">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-2.375691"
                                 y3="-0.869134"
                                 z3="1.396896">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.435616"
                                 y3="-1.581301"
                                 z3="-0.240651">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.195883"
                                 y3="-1.489647"
                                 z3="-0.288745">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.278558"
                                 y3="-0.64316"
                                 z3="1.287655">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.390565"
                                 y3="1.011306"
                                 z3="0.382224">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.933887"
                                 y3="-1.426373"
                                 z3="-0.273489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.977889"
                                 y3="-0.682845"
                                 z3="1.350308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.527927"
                                 y3="1.13421"
                                 z3="0.289888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.954397"
                                 y3="1.438302"
                                 z3="0.284984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.012499"
                                 y3="0.592933"
                                 z3="-1.280768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.440232"
                                 y3="-0.371503"
                                 z3="1.284063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.551776"
                                 y3="-1.130802"
                                 z3="-0.328916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.452563"
                                 y3="-1.560739"
                                 z3="-0.805675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.90704"
                                 y3="-0.872665"
                                 z3="0.794566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.466843"
                                 y3="-0.091044"
                                 z3="-0.726543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.758025"
                                 y3="2.21003"
                                 z3="0.080993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.5132"
                                 y3="2.018474"
                                 z3="-0.158907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.76346"
                                 y3="1.489803"
                                 z3="1.390878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.457846"
                                 y3="0.330686"
                                 z3="-0.18255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.472544"
                                 y3="1.675726"
                                 z3="0.13931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 28 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.14449999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,5,7,13,11,9,6,8,10,4,2,1,3/E:(1,2)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s7;s2;s11;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.979720 0.000000 5.018674 9.990152 0.000000 9.938936 4.971218 14.931610 0.000000 2.490418 2.489312 7.503427 7.452482 0.000000 1.478548 3.867069 6.329969 8.821291 1.540820 0.000000 2.490163 7.462773 2.531422 12.409359 4.975168 3.842740 0.000000 1.478596 6.303356 3.884064 11.273989 3.842583 2.490657 1.541392 0.000000 3.868025 1.478211 8.860858 6.298035 1.541025 2.565027 6.345309 5.054377 0.000000 3.860688 8.820116 1.483536 13.788910 6.337062 5.043185 1.542335 2.553696 7.604573 0.000000 6.304778 1.478625 11.319215 3.863335 3.842761 5.055258 8.794372 7.541970 2.491647 10.088604 0.000000 7.461495 2.489147 12.462088 2.482316 4.972876 6.343798 9.937361 8.792003 3.842219 11.308100 1.540695 0.000000 8.830762 3.869157 13.847796 1.477357 6.346021 7.618178 11.319626 10.100662 5.057582 12.641941 2.567578 1.542045 0.000000 6.261303 11.227429 1.477483 16.190769 8.742797 7.465042 3.830690 4.979100 10.024468 2.448705 12.506232 13.711664 15.057600 0.000000 5.433773 10.297412 1.476638 15.166847 7.848313 6.818525 3.070396 4.518424 9.265568 2.472746 11.668226 12.729074 14.148297 2.441841 0.000000 2.735197 2.716126 7.541355 7.489224 1.104565 2.173961 5.073290 4.118875 2.174367 6.493581 4.116983 5.056013 6.494333 8.806776 7.933569 0.000000 2.718007 2.733822 7.566253 7.494106 1.112630 2.176787 5.062531 4.121282 2.176163 6.481404 4.121349 5.072585 6.489555 8.881387 7.699707 1.780483 0.000000 2.173642 4.148769 6.613100 8.966423 2.186807 1.122020 4.220939 2.795953 2.764717 5.240490 5.159231 6.533896 7.695377 7.668911 7.042131 3.099389 2.565017 0.000000 2.101775 4.177280 6.490769 9.015038 2.174956 1.108769 4.135603 2.717650 2.827947 5.175128 5.223242 6.570161 7.765261 7.501328 7.195178 2.498538 3.091409 1.786301 0.000000 2.701535 7.483968 2.855839 12.361310 5.046391 4.099380 1.109311 2.170017 6.469028 2.189709 8.851647 9.917943 11.328190 4.255698 2.823362 5.214384 4.886962 4.387862 4.647198 0.000000 2.745057 7.521078 2.719796 12.404505 5.083942 4.133988 1.104894 2.174274 6.511568 2.173255 8.895307 9.954723 11.377778 4.038521 3.346011 4.938919 5.237273 4.754861 4.312273 1.782226 0.000000 2.102008 6.492758 4.147560 11.419149 4.133530 2.729313 2.177122 1.108928 5.190799 2.818933 7.651617 8.950166 10.206849 5.042858 5.073910 4.289156 4.665297 3.133072 2.484535 3.086205 2.492184 0.000000 2.173618 6.579619 4.176857 11.501826 4.221831 2.784993 2.186849 1.122328 5.251290 2.745365 7.717656 9.038910 10.271317 5.120886 4.713852 4.741958 4.418004 2.620895 3.096689 2.565002 3.098904 1.786845 0.000000 4.148481 2.173510 9.016771 6.562183 2.185933 2.782153 6.536415 5.174144 1.122143 7.691765 2.782544 4.214387 5.244864 10.130124 9.377377 3.099840 2.546392 2.508276 3.153271 6.605424 6.880471 5.385627 5.127499 0.000000 4.178581 2.102709 9.022474 6.509046 2.176118 2.809493 6.568514 5.204365 1.108975 7.734105 2.736864 4.144839 5.209679 10.097188 9.591093 2.516019 3.092467 3.093804 2.618462 6.868778 6.673072 5.101922 5.448945 1.786710 0.000000 4.116822 8.937438 2.098151 13.894075 6.497348 5.123301 2.165485 2.725522 7.662418 1.108118 10.143021 11.415771 12.703653 2.572597 3.399930 6.607154 6.821080 5.357119 5.015579 3.090610 2.543960 2.533582 2.969834 7.781718 7.632201 0.000000 4.169286 9.003476 2.163508 13.952554 6.560618 5.203925 2.188240 2.822851 7.734914 1.124592 10.211928 11.480929 12.764363 2.801292 2.756579 6.893873 6.635598 5.159117 5.423212 2.516163 3.100354 3.228854 2.546527 7.658363 7.919868 1.791204 0.000000 1.030813 5.064714 5.125900 9.934558 2.676944 2.085731 2.664642 2.085660 4.119901 4.105836 6.440013 7.490271 8.898706 6.465528 5.253895 2.995607 2.462229 2.548830 2.975261 2.433033 2.992502 2.974375 2.557931 4.330161 4.663609 4.602761 4.321290 0.000000 6.509181 2.102831 11.457323 4.185537 4.145775 5.190164 8.967195 7.651953 2.728274 10.196386 1.108948 2.176248 2.836399 12.575338 11.939346 4.318277 4.676853 5.345674 5.119834 9.157939 9.026502 7.600563 7.859711 3.105652 2.503286 10.129979 10.360726 6.809621 0.000000 6.569568 2.173315 11.542584 4.140745 4.213028 5.256181 9.029640 7.719745 2.789050 10.256096 1.122331 2.186911 2.764110 12.695519 11.854807 4.733099 4.389912 5.116468 5.494342 9.044600 9.261865 7.883063 7.732970 2.609274 3.130739 10.336492 10.256716 6.660672 1.786473 0.000000 5.047620 1.030835 9.993095 5.037652 2.659629 4.118872 7.476043 6.436880 2.085839 8.886135 2.085318 2.665652 4.110565 11.293033 10.152440 2.938589 2.464952 4.357376 4.658790 7.345501 7.559232 6.789157 6.692337 2.562518 2.974661 9.128215 9.039290 4.920894 2.975013 2.555106 0.000000 7.482867 2.712282 12.433250 2.715571 5.047358 6.480525 9.918021 8.861229 4.111085 11.328104 2.176165 1.112705 2.175021 13.734959 12.570995 5.186334 4.900042 6.634078 6.881943 9.774697 9.964936 9.152263 9.083632 4.400881 4.666488 11.542565 11.468092 7.358007 3.091876 2.566661 2.445456 0.000000 7.527513 2.742566 12.456799 2.709444 5.086963 6.505693 9.962568 8.889299 4.131572 11.366752 2.177392 1.104285 2.172246 13.719521 12.760434 4.927184 5.264911 6.872573 6.654268 9.986975 9.857406 8.989458 9.266022 4.746988 4.313146 11.443298 11.645286 7.599075 2.501122 3.101707 2.988819 1.780339 0.000000 8.947280 4.127310 13.951913 2.185183 6.507675 7.681431 11.425996 10.158636 5.146887 12.698004 2.760715 2.176677 1.119447 15.136160 14.222089 6.835719 6.592112 7.594835 7.882453 11.401024 11.590715 10.308727 10.206962 5.090182 5.369781 12.782620 12.721692 8.983789 3.133766 2.482832 4.308328 2.545831 3.089809 0.000000 9.032742 4.185043 14.021065 2.101254 6.583421 7.760728 11.512407 10.239485 5.222381 12.787032 2.818271 2.171193 1.107577 15.175974 14.431530 6.675077 6.902083 7.870739 7.749730 11.625485 11.539738 10.226038 10.432857 5.462487 5.136715 12.752772 12.940965 9.222788 2.635105 3.105697 4.658815 3.086873 2.499331 1.786247 0.000000 6.319327 11.194534 2.122156 16.144813 8.742180 7.416850 4.047195 4.989717 9.953285 2.675477 12.426969 13.669127 14.980224 1.104761 3.396225 8.762001 9.016989 7.662905 7.289310 4.713401 4.151589 4.807970 5.191223 10.095752 9.904331 2.316221 3.154406 6.691363 12.398606 12.646545 11.359321 13.781523 13.644483 15.085644 15.018068 0.000000 6.634024 11.570592 2.182038 16.538329 9.097318 7.754977 4.280865 5.281997 10.315397 2.795179 12.804598 14.058467 15.364628 1.121202 2.789906 9.288331 9.197063 7.798806 7.836200 4.601124 4.729837 5.414305 5.182566 10.300358 10.418463 2.984059 2.684162 6.795867 12.897161 12.898306 11.620702 14.061995 14.149507 15.363253 15.501737 1.800213 0.000000 7.105369 12.070071 2.122217 17.012363 9.585970 8.379034 4.633938 5.910374 10.921718 3.403580 13.387239 14.542155 15.921955 1.104915 2.668458 9.579502 9.682754 8.642005 8.436933 4.949995 4.681985 5.998488 6.127552 11.075872 11.014562 3.584263 3.811428 7.246947 13.474715 13.617061 12.099954 14.537340 14.506079 16.036092 16.057253 1.787465 1.799467 0.000000 4.858285 9.561788 2.129905 14.357474 7.164387 6.293164 2.743724 4.209646 8.630392 2.751127 10.967197 11.949228 13.398127 3.398319 1.102841 7.207936 6.926090 6.591806 6.776909 2.211812 2.917196 4.904833 4.530076 8.796032 9.034013 3.760362 3.134743 4.538984 11.298941 11.191056 9.350397 11.739592 11.958872 13.502062 13.728801 4.228042 3.824978 3.644825 0.000000 6.419536 11.248805 2.116887 16.084143 8.813932 7.834990 4.052729 5.545455 10.261451 3.418333 12.643529 13.660921 15.103583 2.638000 1.104694 8.824543 8.652545 8.110766 8.187185 3.825773 4.134886 6.035569 5.799362 10.418684 10.580360 4.206393 3.764368 6.228473 12.915498 12.868651 11.085569 13.487395 13.646805 15.211815 15.391568 3.637686 3.069675 2.383634 1.781821 0.000000 5.734935 10.532973 2.176514 15.390369 8.108129 7.026370 3.508022 4.764294 9.458652 2.790580 11.858322 12.959040 14.338362 2.806170 1.121728 8.337680 7.897242 7.074094 7.471386 3.128698 4.063647 5.408207 4.696203 9.438680 9.834458 3.762387 2.600984 5.487653 12.169722 11.940742 10.356219 12.765952 13.083088 14.325527 14.654393 3.821717 2.691583 3.143893 1.801506 1.800954 0.000000 10.857352 5.877883 15.862569 1.024452 8.366995 9.692978 13.337559 12.163813 7.144101 14.693727 4.665827 3.403718 2.119097 17.099503 16.126541 8.420487 8.448784 9.800685 9.836713 13.314593 13.343677 12.272083 12.365074 7.354668 7.278102 14.766741 14.841546 10.884403 4.854042 4.842200 6.002731 3.703991 3.625641 2.591290 2.406339 17.027263 17.433934 17.937900 15.333757 17.054782 16.338604 0.000000 9.998932 5.119841 14.954448 1.025362 7.542742 8.959421 12.440240 11.370854 6.498808 13.850897 4.178332 2.735683 2.110070 16.255032 15.089886 7.609211 7.432579 9.084924 9.272165 12.301145 12.453630 11.611633 11.584552 6.725285 6.870014 14.036691 13.992453 9.888447 4.723930 4.386569 4.976459 2.533506 3.039882 2.562669 2.990593 16.278106 16.589588 17.053270 14.240715 15.992199 15.288453 1.698101 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6824927 0.0847453 0.0836310</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= 188 189 189 189 189 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 10731 NPrTT= 52402 LenC2= 7942 LenP2D= 24803.</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= 206 RedAO= T EigKep= 4.10D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 189 189 189 189 189 MxSgAt= 43 MxSgA2= 43.</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">-653.613620841883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.730947912918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117327071035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.991871251173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260923338255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.994921195584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003049944410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999094061138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004172865554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999113335475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019274337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999119273320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005937845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999281286919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162013599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999281445780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999281472715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999281502278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999281503217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999281503269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.999281503268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-653.999281503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.515690974518e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.434969645728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.172191383866e+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=231886365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148416 IEndB=      148416 NGot=   939524096 MDV=   712072500</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072500 LenY=   712029623</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=  21321 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">5.82919497e-02 -1.37008693e-01 1.90807741e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">7 7 7 7 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">-0.003495338 -0.004248964 -0.012627586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003506103 -0.004228437 -0.012596439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005390037 0.002684046 -0.004896962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012132195 0.003984322 -0.006011242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044219 -0.003500918 -0.002946670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012684468 0.004879805 -0.002858438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139355 -0.001047607 0.000835722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013791458 0.006260963 -0.005942842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013848539 0.007364176 -0.005251447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014478868 -0.002217747 -0.011883681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012645730 0.004807018 -0.003240368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488298 -0.005019929 -0.002225021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008345029 0.001439812 -0.000450172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003549861 0.001334900 -0.009573832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003422403 0.010440374 -0.008652121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597938 0.000429683 -0.004123498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118850 0.008351198 0.003050560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003087700 -0.006442332 0.015383135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370007 -0.005943280 -0.003015337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724354 0.008059559 0.002928235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072199 0.000013438 -0.003610204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002961729 -0.006207266 -0.002874000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003225629 -0.006428402 0.015116563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823840 -0.006171651 0.015278223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002630002 -0.005943260 -0.002904651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003149222 -0.005216203 -0.003509717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000273379 -0.002609195 0.015617078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483284 0.010779953 0.000533365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301793 -0.006047463 -0.002846925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003525577 -0.006027877 0.015420128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654167 0.010754238 0.000269146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289739 0.008461943 0.003081133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863773 0.000092225 -0.004355731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007448512 -0.005968659 0.014744622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528701 -0.006431440 -0.003338561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002916287 -0.004520705 -0.003005176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005393048 -0.007274110 0.012681751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004619548 0.004345368 -0.000617902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006541565 0.001891085 -0.000149040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005582419 0.001322475 -0.002177992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808734 -0.003546310 0.015028151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012019108 -0.005266642 -0.003154763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001842404 0.012611815 -0.001127491</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015617078</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006745606</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">-654.013799217246</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.013857728897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058511651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.013857025196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000703700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014113959860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256934664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014114093512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014114118205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014114145258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014114145875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014114145890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014114145891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.014114146</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.505364487582e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.408090492854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.159481962406e+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=231886365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148416 IEndB=      148416 NGot=   939524096 MDV=   712072500</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072500 LenY=   712029623</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=  21321 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="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-13.982877 -13.970928 -13.970014 -13.965408 -9.914612 -9.912493 -9.912041 -9.912030 -9.911546 -9.910713 -9.904711 -9.903904 -9.885865 -9.884403 -9.883246 -0.828734 -0.815739 -0.810583 -0.789985 -0.704403 -0.685867 -0.660974 -0.629943 -0.611380 -0.582240 -0.553655 -0.538056 -0.529781 -0.516040 -0.505241 -0.436183 -0.435590 -0.428853 -0.419892 -0.413838 -0.407133 -0.398732 -0.393535 -0.387305 -0.380575 -0.372083 -0.368653 -0.354756 -0.339251 -0.338225 -0.328624 -0.319145 -0.317148 -0.314003 -0.301868 -0.299612 -0.298100 -0.296206 -0.287569 -0.281117 -0.276560 -0.275595 -0.169185 -0.162423 -0.156198 -0.152541 0.064946 0.069519 0.074973 0.079643 0.092088 0.096661 0.099806 0.102562 0.109095 0.112801 0.117260 0.125259 0.134565 0.137185 0.144988 0.146661 0.151464 0.155288 0.162075 0.167918 0.169541 0.173479 0.177836 0.181436 0.187037 0.191094 0.193602 0.197336 0.202129 0.205440 0.208460 0.212687 0.217588 0.228430 0.231735 0.235784 0.237208 0.241372 0.246576 0.250303 0.257580 0.264936 0.267958 0.271666 0.282099 0.295481 0.298941 0.302479 0.311895 0.315275 0.320045 0.328204 0.336899 0.344143 0.357524 0.361297 0.364016 0.370392 0.371589 0.389738 0.390833 0.395330 0.417699 0.423943 0.428571 0.439964 0.457120 0.474288 0.481984 0.488043 0.503151 0.509810 0.515719 0.524114 0.551982 0.590623 0.598198 0.639610 0.672591 0.677110 0.694274 0.743055 0.775993 0.787069 0.806913 0.821552 0.846136 0.856966 0.869997 0.876601 0.900006 0.923545 0.945262 0.952201 0.956640 0.982506 0.983965 0.986906 0.996505 1.003322 1.007155 1.013118 1.022920 1.027312 1.032295 1.044821 1.049117 1.074794 1.083946 1.096076 1.119758 1.125098 1.135477 1.150630 1.156203 1.163865 1.178459 1.183084 1.203089 1.210157 1.221213 1.249520 1.275948 1.279561 1.338226 1.387780 1.438144 1.508210 1.566236 1.611066 22.492017 22.516859 22.544281 22.566279 22.598831 22.600152 22.617550 22.631710 22.663799 22.671467 22.678747 31.471894 31.520565 31.535300 31.544066</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">22.050138 22.048834 22.048869 22.050150 15.960457 15.958902 15.958738 15.959608 15.959234 15.959263 15.957741 15.957751 15.957140 15.956998 15.957301 1.740891 1.718520 1.756343 1.779593 1.405726 1.466612 1.539703 1.416178 1.532696 1.580327 1.561840 1.351261 1.278508 1.356749 1.341489 1.184718 0.988167 1.113748 1.016927 1.258861 1.028641 1.190614 1.123081 1.214938 1.171969 1.232957 1.289261 1.235589 1.101490 1.125872 1.110533 1.255465 1.150021 1.291013 1.223539 1.440038 1.263215 1.241785 1.087981 1.163500 1.532361 1.139546 1.592397 1.615177 1.650909 1.666352 1.131639 1.131012 1.179136 1.124592 1.199347 1.188465 1.025367 1.420534 1.112443 1.307377 1.167392 1.056231 1.195255 1.154515 0.993107 1.141885 1.062829 1.133341 1.275935 1.180583 1.208893 1.167821 1.347853 1.314581 1.351175 1.073818 1.128918 1.242824 1.197675 1.387759 1.528933 1.357061 1.351561 1.672064 1.630083 1.511472 1.727710 1.580353 1.239017 1.701274 1.572729 1.561795 1.500974 1.465827 1.610950 0.948712 1.164214 1.380254 1.382594 1.294133 1.281005 1.073060 1.303694 1.622932 1.669349 1.911661 1.890767 1.843836 2.120904 1.840632 2.005350 2.023355 1.974066 2.275008 1.835749 1.896139 2.162629 2.556715 2.257138 2.303933 2.669666 2.226060 2.455795 2.021730 1.873266 2.068214 2.036171 1.990386 2.057841 2.236054 2.166556 2.245803 2.380702 2.502104 2.506799 2.503044 2.897145 2.615684 2.924726 2.981581 2.979102 2.945374 3.238606 2.793390 3.015142 3.030174 2.639174 2.987476 2.838424 2.796962 2.973758 2.846106 2.652144 2.603988 2.766993 2.724423 2.543480 2.534569 2.651611 2.564874 2.661091 2.629887 2.608972 2.664925 2.655336 2.611232 2.589337 2.702478 2.705562 2.651512 2.591036 2.718053 2.931159 2.636045 3.016205 3.176130 3.060129 3.819154 3.536066 3.444234 57.404175 57.403055 57.406061 57.402302 57.397493 57.397202 57.400226 57.400684 57.379207 57.378528 57.378234 80.073758 80.072893 80.072464 80.072057</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.505364487582D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2321.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T08:51:02.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N 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>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        z3="1.39087753"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.4578457"
                        y3="0.33068554"
                        z3="-0.18254956"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.47254387"
                        y3="1.67572641"
                        z3="0.13930991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.14449999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,5,7,13,11,9,6,8,10,4,2,1,3/E:(1,2)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s7;s2;s11;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H28N4)]</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">#pfreq=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="N"
                        id="a1"
                        x3="1.3957"
                        y3="0.07558"
                        z3="-0.05017"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.58297"
                        y3="0.17341"
                        z3="-0.0795"/>
                  <atom elementType="N"
                        id="a3"
                        x3="6.40355"
                        y3="0.22522"
                        z3="-0.34363"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-8.51919"
                        y3="0.73331"
                        z3="-0.26199"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09418"
                        y3="0.12362"
                        z3="-0.06955"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17077"
                        y3="-0.67817"
                        z3="0.29261"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.87926"
                        y3="0.2243"
                        z3="-0.15383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.66035"
                        y3="-0.63648"
                        z3="0.23246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39348"
                        y3="-0.61609"
                        z3="0.3038"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.20888"
                        y3="-0.48404"
                        z3="0.17656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.87936"
                        y3="-0.45357"
                        z3="0.25607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.05578"
                        y3="0.43647"
                        z3="-0.18848"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.42884"
                        y3="-0.15757"
                        z3="0.18531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.61528"
                        y3="-0.61572"
                        z3="-0.25708"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.61613"
                        y3="1.54657"
                        z3="0.28032"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.0934"
                        y3="0.3416"
                        z3="-1.15239"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.06881"
                        y3="1.10367"
                        z3="0.45657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1305"
                        y3="-0.96914"
                        z3="1.3755"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18211"
                        y3="-1.6242"
                        z3="-0.28556"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.81676"
                        y3="1.19365"
                        z3="0.38193"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.84371"
                        y3="0.44599"
                        z3="-1.23567"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.66476"
                        y3="-1.57009"
                        z3="-0.36593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.75041"
                        y3="-0.94797"
                        z3="1.30693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.37569"
                        y3="-0.86913"
                        z3="1.3969"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.43562"
                        y3="-1.5813"
                        z3="-0.24065"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.19588"
                        y3="-1.48965"
                        z3="-0.28875"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.27856"
                        y3="-0.64316"
                        z3="1.28765"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.39057"
                        y3="1.01131"
                        z3="0.38222"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.93389"
                        y3="-1.42637"
                        z3="-0.27349"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.97789"
                        y3="-0.68285"
                        z3="1.35031"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.52793"
                        y3="1.13421"
                        z3="0.28989"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.9544"
                        y3="1.4383"
                        z3="0.28498"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.0125"
                        y3="0.59293"
                        z3="-1.28077"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.44023"
                        y3="-0.3715"
                        z3="1.28406"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.55178"
                        y3="-1.1308"
                        z3="-0.32892"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.45256"
                        y3="-1.56074"
                        z3="-0.80568"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.90704"
                        y3="-0.87267"
                        z3="0.79457"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.46684"
                        y3="-0.09104"
                        z3="-0.72654"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.75802"
                        y3="2.21003"
                        z3="0.08099"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.5132"
                        y3="2.01847"
                        z3="-0.15891"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.76346"
                        y3="1.4898"
                        z3="1.39088"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.45785"
                        y3="0.33069"
                        z3="-0.18255"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.47254"
                        y3="1.67573"
                        z3="0.13931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 11 H 28 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.14449999999994</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/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,5,7,13,11,9,6,8,10,4,2,1,3/E:(1,2)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s7;s2;s11;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;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-30182.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=000088084-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">000088084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">14 14 14 14 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="43">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">2 2 2 2 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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000186 0.000039 0.109976 0.026421</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.839026e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">944.0579566760</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="N"
                                 id="a1"
                                 x3="1.395702"
                                 y3="0.075581"
                                 z3="-0.050174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.582971"
                                 y3="0.173405"
                                 z3="-0.079496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.403555"
                                 y3="0.225216"
                                 z3="-0.343626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-8.519185"
                                 y3="0.733309"
                                 z3="-0.261989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.094177"
                                 y3="0.12362"
                                 z3="-0.069551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.17077"
                                 y3="-0.678174"
                                 z3="0.292609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.879258"
                                 y3="0.224302"
                                 z3="-0.153826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.660352"
                                 y3="-0.636477"
                                 z3="0.232458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.393481"
                                 y3="-0.616094"
                                 z3="0.3038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.208881"
                                 y3="-0.484039"
                                 z3="0.17656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.879363"
                                 y3="-0.453565"
                                 z3="0.256073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.055777"
                                 y3="0.436471"
                                 z3="-0.188481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.428841"
                                 y3="-0.157566"
                                 z3="0.185308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.615284"
                                 y3="-0.615721"
                                 z3="-0.257077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.61613"
                                 y3="1.546566"
                                 z3="0.280316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.093404"
                                 y3="0.3416"
                                 z3="-1.152393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.068807"
                                 y3="1.10367"
                                 z3="0.456571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1305"
                                 y3="-0.969143"
                                 z3="1.375497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.182109"
                                 y3="-1.624197"
                                 z3="-0.28556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.816756"
                                 y3="1.193649"
                                 z3="0.381927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.843709"
                                 y3="0.445991"
                                 z3="-1.235668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.664755"
                                 y3="-1.570093"
                                 z3="-0.365926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.750412"
                                 y3="-0.947968"
                                 z3="1.306927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.375691"
                                 y3="-0.869134"
                                 z3="1.396896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.435616"
                                 y3="-1.581301"
                                 z3="-0.240651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.195883"
                                 y3="-1.489647"
                                 z3="-0.288745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.278558"
                                 y3="-0.64316"
                                 z3="1.287655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.390565"
                                 y3="1.011306"
                                 z3="0.382224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.933887"
                                 y3="-1.426373"
                                 z3="-0.273489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.977889"
                                 y3="-0.682845"
                                 z3="1.350308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.527927"
                                 y3="1.13421"
                                 z3="0.289888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.954397"
                                 y3="1.438302"
                                 z3="0.284984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.012499"
                                 y3="0.592933"
                                 z3="-1.280768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.440232"
                                 y3="-0.371503"
                                 z3="1.284063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.551776"
                                 y3="-1.130802"
                                 z3="-0.328916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.452563"
                                 y3="-1.560739"
                                 z3="-0.805675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.90704"
                                 y3="-0.872665"
                                 z3="0.794566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.466843"
                                 y3="-0.091044"
                                 z3="-0.726543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.758025"
                                 y3="2.21003"
                                 z3="0.080993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.5132"
                                 y3="2.018474"
                                 z3="-0.158907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.76346"
                                 y3="1.489803"
                                 z3="1.390878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.457846"
                                 y3="0.330686"
                                 z3="-0.18255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.472544"
                                 y3="1.675726"
                                 z3="0.13931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 28 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.14449999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,5,7,13,11,9,6,8,10,4,2,1,3/E:(1,2)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s7;s2;s11;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.979720 0.000000 5.018675 9.990153 0.000000 9.938936 4.971218 14.931611 0.000000 2.490418 2.489312 7.503427 7.452483 0.000000 1.478548 3.867069 6.329970 8.821291 1.540819 0.000000 2.490163 7.462773 2.531423 12.409358 4.975168 3.842740 0.000000 1.478596 6.303357 3.884064 11.273989 3.842583 2.490658 1.541391 0.000000 3.868025 1.478212 8.860858 6.298036 1.541025 2.565027 6.345309 5.054378 0.000000 3.860689 8.820117 1.483537 13.788911 6.337062 5.043185 1.542336 2.553696 7.604573 0.000000 6.304778 1.478624 11.319215 3.863336 3.842760 5.055257 8.794371 7.541970 2.491647 10.088603 0.000000 7.461495 2.489147 12.462089 2.482316 4.972876 6.343798 9.937361 8.792003 3.842219 11.308099 1.540695 0.000000 8.830763 3.869157 13.847797 1.477357 6.346021 7.618178 11.319626 10.100663 5.057582 12.641941 2.567579 1.542045 0.000000 6.261302 11.227429 1.477482 16.190769 8.742797 7.465041 3.830690 4.979099 10.024468 2.448705 12.506231 13.711664 15.057600 0.000000 5.433773 10.297412 1.476637 15.166847 7.848313 6.818525 3.070396 4.518423 9.265567 2.472746 11.668225 12.729073 14.148297 2.441840 0.000000 2.735197 2.716126 7.541356 7.489224 1.104564 2.173961 5.073289 4.118875 2.174368 6.493581 4.116983 5.056014 6.494334 8.806776 7.933569 0.000000 2.718007 2.733822 7.566253 7.494106 1.112630 2.176787 5.062531 4.121282 2.176164 6.481404 4.121349 5.072585 6.489556 8.881387 7.699706 1.780483 0.000000 2.173643 4.148769 6.613100 8.966424 2.186808 1.122021 4.220939 2.795953 2.764717 5.240489 5.159230 6.533896 7.695378 7.668911 7.042131 3.099390 2.565018 0.000000 2.101775 4.177279 6.490770 9.015038 2.174955 1.108768 4.135603 2.717650 2.827946 5.175128 5.223241 6.570160 7.765261 7.501328 7.195178 2.498538 3.091409 1.786301 0.000000 2.701535 7.483967 2.855839 12.361310 5.046391 4.099380 1.109311 2.170017 6.469028 2.189709 8.851646 9.917943 11.328190 4.255697 2.823361 5.214384 4.886962 4.387862 4.647198 0.000000 2.745057 7.521078 2.719796 12.404505 5.083942 4.133988 1.104895 2.174273 6.511569 2.173255 8.895306 9.954723 11.377778 4.038521 3.346011 4.938919 5.237273 4.754862 4.312273 1.782227 0.000000 2.102008 6.492758 4.147560 11.419150 4.133530 2.729313 2.177121 1.108928 5.190799 2.818933 7.651616 8.950166 10.206849 5.042857 5.073909 4.289156 4.665297 3.133073 2.484536 3.086205 2.492183 0.000000 2.173618 6.579619 4.176858 11.501826 4.221831 2.784992 2.186849 1.122328 5.251289 2.745365 7.717655 9.038909 10.271317 5.120886 4.713853 4.741958 4.418004 2.620895 3.096689 2.565003 3.098905 1.786845 0.000000 4.148482 2.173510 9.016772 6.562183 2.185934 2.782154 6.536416 5.174145 1.122143 7.691765 2.782543 4.214387 5.244864 10.130125 9.377377 3.099841 2.546392 2.508277 3.153271 6.605425 6.880471 5.385627 5.127499 0.000000 4.178581 2.102710 9.022475 6.509047 2.176118 2.809493 6.568514 5.204365 1.108976 7.734105 2.736864 4.144839 5.209679 10.097188 9.591093 2.516020 3.092467 3.093804 2.618462 6.868778 6.673072 5.101922 5.448944 1.786710 0.000000 4.116823 8.937438 2.098151 13.894076 6.497348 5.123302 2.165485 2.725522 7.662418 1.108118 10.143021 11.415771 12.703654 2.572596 3.399930 6.607154 6.821080 5.357120 5.015580 3.090610 2.543960 2.533582 2.969834 7.781719 7.632201 0.000000 4.169286 9.003476 2.163509 13.952554 6.560618 5.203926 2.188241 2.822851 7.734913 1.124592 10.211928 11.480929 12.764363 2.801292 2.756580 6.893873 6.635598 5.159116 5.423212 2.516163 3.100355 3.228854 2.546527 7.658363 7.919868 1.791204 0.000000 1.030813 5.064714 5.125901 9.934558 2.676944 2.085731 2.664642 2.085660 4.119901 4.105836 6.440012 7.490270 8.898706 6.465528 5.253896 2.995606 2.462229 2.548830 2.975261 2.433033 2.992502 2.974375 2.557932 4.330161 4.663609 4.602761 4.321291 0.000000 6.509181 2.102831 11.457323 4.185537 4.145774 5.190163 8.967194 7.651953 2.728274 10.196386 1.108947 2.176247 2.836399 12.575338 11.939345 4.318276 4.676852 5.345674 5.119834 9.157939 9.026501 7.600563 7.859710 3.105651 2.503286 10.129979 10.360725 6.809621 0.000000 6.569568 2.173315 11.542584 4.140745 4.213028 5.256181 9.029639 7.719745 2.789050 10.256095 1.122331 2.186912 2.764111 12.695519 11.854806 4.733099 4.389912 5.116467 5.494341 9.044599 9.261864 7.883063 7.732969 2.609274 3.130739 10.336492 10.256715 6.660671 1.786473 0.000000 5.047619 1.030835 9.993095 5.037653 2.659629 4.118872 7.476042 6.436880 2.085839 8.886135 2.085318 2.665652 4.110566 11.293032 10.152439 2.938589 2.464952 4.357376 4.658789 7.345500 7.559232 6.789157 6.692337 2.562519 2.974662 9.128215 9.039290 4.920894 2.975013 2.555107 0.000000 7.482867 2.712282 12.433250 2.715572 5.047358 6.480525 9.918020 8.861228 4.111085 11.328103 2.176165 1.112705 2.175021 13.734958 12.570994 5.186334 4.900042 6.634077 6.881942 9.774696 9.964936 9.152262 9.083631 4.400880 4.666488 11.542564 11.468091 7.358006 3.091876 2.566661 2.445456 0.000000 7.527513 2.742565 12.456799 2.709445 5.086963 6.505693 9.962567 8.889300 4.131573 11.366752 2.177392 1.104284 2.172246 13.719521 12.760434 4.927184 5.264911 6.872573 6.654267 9.986975 9.857406 8.989458 9.266021 4.746988 4.313146 11.443298 11.645286 7.599075 2.501122 3.101707 2.988819 1.780338 0.000000 8.947279 4.127309 13.951913 2.185183 6.507675 7.681431 11.425995 10.158636 5.146886 12.698003 2.760715 2.176677 1.119447 15.136159 14.222089 6.835719 6.592112 7.594835 7.882451 11.401023 11.590715 10.308727 10.206961 5.090181 5.369781 12.782620 12.721691 8.983788 3.133765 2.482832 4.308328 2.545832 3.089808 0.000000 9.032742 4.185042 14.021065 2.101254 6.583421 7.760727 11.512406 10.239485 5.222381 12.787032 2.818271 2.171193 1.107577 15.175974 14.431529 6.675077 6.902082 7.870738 7.749729 11.625485 11.539738 10.226038 10.432856 5.462486 5.136714 12.752772 12.940965 9.222788 2.635105 3.105697 4.658815 3.086874 2.499332 1.786247 0.000000 6.319327 11.194534 2.122155 16.144813 8.742180 7.416850 4.047195 4.989716 9.953284 2.675477 12.426968 13.669127 14.980225 1.104761 3.396225 8.762001 9.016989 7.662904 7.289311 4.713401 4.151588 4.807970 5.191223 10.095752 9.904330 2.316220 3.154406 6.691363 12.398606 12.646545 11.359321 13.781522 13.644483 15.085643 15.018067 0.000000 6.634024 11.570592 2.182038 16.538329 9.097318 7.754977 4.280866 5.281996 10.315397 2.795179 12.804598 14.058466 15.364628 1.121202 2.789907 9.288330 9.197063 7.798805 7.836200 4.601125 4.729837 5.414305 5.182567 10.300358 10.418463 2.984058 2.684162 6.795868 12.897160 12.898305 11.620702 14.061994 14.149507 15.363253 15.501737 1.800213 0.000000 7.105369 12.070071 2.122217 17.012364 9.585970 8.379035 4.633938 5.910374 10.921718 3.403580 13.387239 14.542155 15.921956 1.104915 2.668458 9.579502 9.682754 8.642005 8.436933 4.949995 4.681985 5.998488 6.127553 11.075873 11.014562 3.584262 3.811428 7.246948 13.474714 13.617061 12.099954 14.537340 14.506079 16.036091 16.057253 1.787464 1.799468 0.000000 4.858286 9.561789 2.129905 14.357474 7.164387 6.293165 2.743724 4.209646 8.630392 2.751127 10.967197 11.949228 13.398128 3.398319 1.102841 7.207937 6.926090 6.591807 6.776909 2.211813 2.917197 4.904833 4.530077 8.796032 9.034013 3.760362 3.134743 4.538985 11.298941 11.191056 9.350397 11.739591 11.958872 13.502062 13.728801 4.228042 3.824978 3.644825 0.000000 6.419536 11.248804 2.116886 16.084143 8.813932 7.834989 4.052729 5.545454 10.261451 3.418332 12.643528 13.660920 15.103583 2.638000 1.104694 8.824543 8.652544 8.110765 8.187184 3.825773 4.134886 6.035569 5.799362 10.418684 10.580359 4.206391 3.764367 6.228472 12.915497 12.868650 11.085568 13.487394 13.646804 15.211814 15.391567 3.637685 3.069675 2.383634 1.781821 0.000000 5.734935 10.532974 2.176515 15.390370 8.108130 7.026370 3.508023 4.764294 9.458653 2.790580 11.858322 12.959040 14.338362 2.806170 1.121729 8.337680 7.897242 7.074094 7.471387 3.128698 4.063648 5.408207 4.696204 9.438681 9.834458 3.762387 2.600984 5.487654 12.169722 11.940742 10.356219 12.765952 13.083088 14.325527 14.654393 3.821716 2.691583 3.143893 1.801506 1.800954 0.000000 10.857353 5.877883 15.862569 1.024451 8.366995 9.692978 13.337559 12.163813 7.144101 14.693727 4.665828 3.403718 2.119097 17.099503 16.126541 8.420487 8.448784 9.800686 9.836712 13.314593 13.343677 12.272084 12.365074 7.354668 7.278103 14.766742 14.841546 10.884403 4.854043 4.842201 6.002732 3.703992 3.625641 2.591291 2.406340 17.027264 17.433935 17.937900 15.333758 17.054782 16.338604 0.000000 9.998932 5.119841 14.954448 1.025361 7.542742 8.959421 12.440240 11.370855 6.498808 13.850898 4.178333 2.735683 2.110069 16.255032 15.089886 7.609211 7.432579 9.084925 9.272164 12.301144 12.453630 11.611634 11.584552 6.725284 6.870014 14.036692 13.992453 9.888447 4.723930 4.386569 4.976460 2.533507 3.039882 2.562669 2.990593 16.278106 16.589588 17.053270 14.240715 15.992199 15.288453 1.698101 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H28N4</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="N"
                                 id="a1"
                                 x3="1.399827"
                                 y3="0.090236"
                                 z3="-0.090246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.579093"
                                 y3="0.173498"
                                 z3="-0.12253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.407682"
                                 y3="0.279988"
                                 z3="-0.359451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-8.516878"
                                 y3="0.729917"
                                 z3="-0.269761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.090163"
                                 y3="0.131379"
                                 z3="-0.111161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.176885"
                                 y3="-0.693013"
                                 z3="0.187317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.883042"
                                 y3="0.255194"
                                 z3="-0.175946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.666418"
                                 y3="-0.638245"
                                 z3="0.136274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.387584"
                                 y3="-0.640613"
                                 z3="0.197848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.2145"
                                 y3="-0.473253"
                                 z3="0.098615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.873924"
                                 y3="-0.483039"
                                 z3="0.158007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.052591"
                                 y3="0.436307"
                                 z3="-0.21521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.424283"
                                 y3="-0.190775"
                                 z3="0.105932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.622184"
                                 y3="-0.561153"
                                 z3="-0.338974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.614413"
                                 y3="1.546849"
                                 z3="0.370469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.08806"
                                 y3="0.436806"
                                 z3="-1.172656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.06925"
                                 y3="1.065415"
                                 z3="0.493063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.135541"
                                 y3="-1.071322"
                                 z3="1.242828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.192662"
                                 y3="-1.588775"
                                 z3="-0.465928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.816103"
                                 y3="1.177485"
                                 z3="0.43681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.848809"
                                 y3="0.564116"
                                 z3="-1.236223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.675254"
                                 y3="-1.520018"
                                 z3="-0.536125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.755491"
                                 y3="-1.035887"
                                 z3="1.182011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.371022"
                                 y3="-0.981757"
                                 z3="1.266749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.425279"
                                 y3="-1.558419"
                                 z3="-0.423472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.20593"
                                 y3="-1.437672"
                                 z3="-0.447046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.282584"
                                 y3="-0.722082"
                                 z3="1.193218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.39057"
                                 y3="0.987623"
                                 z3="0.416888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.92401"
                                 y3="-1.409674"
                                 z3="-0.449119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.973763"
                                 y3="-0.800982"
                                 z3="1.229721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.528135"
                                 y3="1.101214"
                                 z3="0.323975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.955643"
                                 y3="1.396592"
                                 z3="0.338473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.007749"
                                 y3="0.681331"
                                 z3="-1.291034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.43705"
                                 y3="-0.493504"
                                 z3="1.183593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.542808"
                                 y3="-1.119314"
                                 z3="-0.486094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.463841"
                                 y3="-1.458902"
                                 z3="-0.96305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.912804"
                                 y3="-0.901898"
                                 z3="0.688902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.472804"
                                 y3="0.002848"
                                 z3="-0.762277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.754373"
                                 y3="2.221471"
                                 z3="0.223926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.51067"
                                 y3="2.055946"
                                 z3="-0.026887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.759792"
                                 y3="1.40034"
                                 z3="1.473046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.454273"
                                 y3="0.319031"
                                 z3="-0.225445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.47432"
                                 y3="1.63668"
                                 z3="0.207037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 28 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.14449999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H28N4/c1-15(2)11-5-10-14-9-4-8-13-7-3-6-12/h13-14H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,5,7,13,11,9,6,8,10,4,2,1,3/E:(1,2)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;s3s7;s2;s11;s4s12;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6824926 0.0847453 0.0836310</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= 10731 NPrTT= 52402 LenC2= 7942 LenP2D= 24803.</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= 206 RedAO= T EigKep= 4.10D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 187 188 188 188 188 MxSgAt= 43 MxSgA2= 43.</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">-653.656196891909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.761661366006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105464474097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.006664742330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245003376324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.009295741051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002630998721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.013878713979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004582972928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.013904250747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025536768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.013910700224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006449478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014154357128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243656903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014154482325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014154525240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014154550070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014154551289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014154551308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.014154551313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.014154551</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.505362275716e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.408090122003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.159481783204e+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=231886717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148768 IEndB=      148768 NGot=   939524096 MDV=   712072148</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072148 LenY=   712029271</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=  21321 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523456 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=231750477.</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= 21321 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 1.33D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 6.83D+00 2.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 1.35D-02 9.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 1.55D-06 1.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 5.80D-11 4.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.41D-15 2.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 563 with 132 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 153.28 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">206.768 -0.705 134.881 0.437 0.322 118.180</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">236.667 0.205 224.034 1.209 1.728 202.586</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">PT1870.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T08:58:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-13.98289 -13.97093 -13.97002 -13.96541 -9.91461 -9.91250 -9.91204 -9.91203 -9.91155 -9.91071 -9.90471 -9.90391 -9.88587 -9.88440 -9.88324 -0.82874 -0.81574 -0.81058 -0.78999 -0.70440 -0.68587 -0.66097 -0.62995 -0.61138 -0.58224 -0.55366 -0.53806 -0.52978 -0.51604 -0.50524 -0.43618 -0.43559 -0.42885 -0.41990 -0.41384 -0.40714 -0.39873 -0.39354 -0.38731 -0.38058 -0.37208 -0.36865 -0.35476 -0.33925 -0.33823 -0.32863 -0.31915 -0.31715 -0.31400 -0.30187 -0.29961 -0.29810 -0.29621 -0.28757 -0.28112 -0.27656 -0.27559 -0.16919 -0.16243 -0.15620 -0.15255</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">0.06495 0.06952 0.07497 0.07964 0.09209 0.09666 0.09981 0.10256 0.10910 0.11280 0.11726 0.12526 0.13457 0.13719 0.14499 0.14666 0.15146 0.15529 0.16207 0.16791 0.16954 0.17347 0.17783 0.18143 0.18704 0.19110 0.19360 0.19733 0.20212 0.20544 0.20846 0.21269 0.21759 0.22843 0.23173 0.23578 0.23721 0.24137 0.24657 0.25030 0.25758 0.26494 0.26795 0.27166 0.28210 0.29547 0.29893 0.30247 0.31190 0.31527 0.32005 0.32820 0.33690 0.34414 0.35752 0.36129 0.36402 0.37038 0.37159 0.38974 0.39083 0.39532 0.41770 0.42394 0.42857 0.43996 0.45712 0.47429 0.48198 0.48804 0.50315 0.50980 0.51571 0.52411 0.55198 0.59062 0.59819 0.63961 0.67259 0.67711 0.69427 0.74305 0.77598 0.78706 0.80691 0.82154 0.84613 0.85696 0.87000 0.87660 0.90001 0.92354 0.94526 0.95220 0.95664 0.98251 0.98396 0.98690 0.99650 1.00332 1.00715 1.01311 1.02292 1.02731 1.03229 1.04482 1.04911 1.07479 1.08394 1.09607 1.11976 1.12510 1.13548 1.15063 1.15620 1.16386 1.17845 1.18308 1.20309 1.21015 1.22121 1.24952 1.27595 1.27956 1.33822 1.38777 1.43815 1.50819 1.56624 1.61107 22.49201 22.51686 22.54428 22.56628 22.59883 22.60015 22.61755 22.63170 22.66380 22.67146 22.67874 31.47189 31.52056 31.53529 31.54406</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">N N N N 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="43">-0.272895 -0.274783 -0.077816 -0.570786 -0.413119 -0.354555 -0.413189 -0.357505 -0.353462 -0.330334 -0.349922 -0.378899 -0.368649 -0.614994 -0.625478 0.242892 0.166801 0.169598 0.205572 0.187945 0.238112 0.206224 0.169352 0.168832 0.204885 0.204810 0.167245 0.233661 0.205073 0.167803 0.234183 0.166998 0.243576 0.172418 0.204636 0.225154 0.183722 0.221116 0.234892 0.219240 0.181619 0.271725 0.258301</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.039234 -0.040600 -0.077816 -0.040759 -0.003426 0.020614 0.012867 0.018071 0.020255 0.041721 0.022955 0.031675 0.008406 0.014998 0.010273</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">-8.01135783e-02 -2.05752786e-01 1.55896722e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06768097e+02 -7.04911954e-01 1.34881430e+02 4.37188533e-01 3.22386880e-01 1.18179979e+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">-19.6282 -2.3262 -0.0007 0.0006 0.0012 10.6230 19.6478 25.4901 34.7746</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">-14.9299 23.7857 29.5122 41.3255 62.1669 69.3548 78.1581 91.1244 110.2863 129.3231 134.0411 144.6498 151.7191 154.7269 165.7003 207.3527 231.7623 233.0886 251.7058 295.1062 305.2909 334.8996 378.6590 410.9735 462.4089 468.5608 516.3665 522.8996 595.2351 660.1760 676.8554 767.3684 768.4163 772.5069 812.7010 864.0206 873.3184 886.3059 951.8852 995.7492 1009.7799 1026.3006 1033.9472 1049.5022 1050.9276 1072.6514 1078.8225 1082.3766 1086.4035 1094.3821 1101.9859 1104.4565 1115.9942 1129.0535 1143.4502 1150.4166 1155.7560 1202.7777 1213.0388 1219.9503 1222.0373 1251.4445 1255.5985 1265.5812 1274.7422 1277.3267 1279.2748 1284.8963 1294.4638 1296.8595 1303.9697 1341.2896 1356.4536 1377.4739 1386.5654 1392.4679 1398.8852 1418.4188 1441.8041 1450.7088 1454.6578 1461.1460 1462.4811 1467.3465 1471.2464 1474.1621 1475.5732 1479.2335 1484.6599 1486.4957 1489.8808 1494.2505 1499.1242 1502.7512 1637.5217 2808.4484 2824.6906 2828.6652 2833.5606 2835.2456 2841.2194 2853.1515 2861.0080 2949.3706 2950.9094 2974.7619 2990.0498 2991.1236 2991.5670 2997.6969 3005.9849 3008.8728 3016.8150 3028.8519 3062.1849 3063.7554 3065.7036 3076.2578 3086.9287 3417.3438 3418.6347 3452.9097 3581.0065</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">2.4186 4.2283 2.4282 3.9467 1.7877 3.8495 3.2035 1.8309 2.8092 2.2948 2.2968 2.6289 2.0948 3.8671 2.5141 2.3615 1.1886 1.2272 1.1691 3.0940 3.1468 2.3360 3.0773 2.8278 2.7792 3.0837 2.9318 3.0743 1.2840 1.3430 1.2962 1.0919 1.0881 1.0882 4.2012 1.1845 1.2133 1.2533 2.1983 3.2232 2.8771 2.6649 1.6007 2.7921 2.7855 2.3285 2.0059 1.7682 2.0057 1.4470 2.3156 1.7774 1.7687 1.2411 4.0474 1.6252 4.2564 1.8832 1.6590 1.6110 1.3285 1.3302 1.3543 2.0245 1.0966 1.0812 1.1183 1.1638 1.2153 1.3186 1.3775 1.3207 1.4263 1.4125 1.4296 1.4907 1.5651 1.1455 1.1729 1.2081 1.2119 1.0677 1.0488 1.0735 1.0725 1.0647 1.0698 1.0677 1.0830 1.0680 1.0880 1.0911 1.0860 1.0849 1.0941 1.0705 1.0720 1.0717 1.0712 1.0578 1.0712 1.0580 1.0716 1.0688 1.0692 1.0685 1.0868 1.0842 1.0846 1.0830 1.0829 1.0855 1.0713 1.0711 1.0951 1.0990 1.0953 1.1010 1.1000 1.0739 1.0740 1.0448 1.0975</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0003 0.0014 0.0012 0.0040 0.0041 0.0109 0.0115 0.0090 0.0201 0.0226 0.0243 0.0324 0.0284 0.0545 0.0407 0.0598 0.0376 0.0393 0.0436 0.1588 0.1728 0.1544 0.2600 0.2814 0.3501 0.3989 0.4606 0.4953 0.2680 0.3449 0.3499 0.3788 0.3785 0.3826 1.6349 0.5210 0.5452 0.5801 1.1735 1.8829 1.7284 1.6538 1.0082 1.8119 1.8126 1.5785 1.3755 1.2205 1.3948 1.0211 1.6568 1.2774 1.2979 0.9321 3.1179 1.2672 3.3499 1.6051 1.4383 1.4126 1.1690 1.2274 1.2580 1.9105 1.0499 1.0393 1.0783 1.1320 1.1998 1.3066 1.3800 1.3999 1.5462 1.5791 1.6193 1.7029 1.8045 1.3578 1.4366 1.4980 1.5109 1.3430 1.3217 1.3618 1.3678 1.3632 1.3724 1.3765 1.4065 1.3904 1.4229 1.4353 1.4380 1.4434 1.7286 4.9748 5.0394 5.0521 5.0675 5.0100 5.0948 5.0746 5.1679 5.4779 5.4858 5.5707 5.7245 5.7152 5.7188 5.7339 5.7650 5.7900 5.7447 5.7896 6.0502 6.0782 6.0652 6.1391 6.1760 7.3890 7.3951 7.3390 8.2923</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">3.5631 0.1005 0.8891 0.1406 0.0841 0.0315 0.1413 0.1454 0.0999 0.7207 0.2254 1.8698 5.1787 0.9852 2.7416 10.0407 33.1136 11.9605 5.2073 0.3130 8.6289 9.5597 5.9232 4.8883 14.0116 18.4571 11.8604 6.4545 198.1113 10.9963 178.9198 1.5872 1.0894 10.9434 23.2514 3.8185 0.1661 0.7850 0.4036 3.9382 0.1150 54.3775 8.6479 5.5605 5.7658 7.9062 4.4148 3.0241 0.6285 5.2547 6.9046 6.3210 6.8947 66.4138 87.8669 12.9139 0.2974 2.4134 1.3237 5.6261 0.6073 2.9136 1.4554 6.5986 0.8251 2.7083 4.7772 0.7471 1.2485 7.4085 0.8383 0.5198 30.1755 23.7655 28.3510 1.1684 0.0217 2.3718 4.7671 43.8865 13.1139 4.1857 19.4725 2.3333 7.2834 3.7185 10.4965 14.7180 3.7406 19.8365 2.4955 2.1032 0.2834 5.3837 40.0381 62.6884 71.8734 36.4603 4.3601 74.4708 290.2390 276.7259 188.1195 14.5358 27.1850 5.5966 1.3085 30.9155 7.6279 90.2440 62.3361 65.6411 48.1878 44.9267 28.1822 50.2111 53.3238 38.0187 46.0383 2.6742 2.5714 1.8344 0.1310</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">7 7 7 7 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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