<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-2.9234"
                        y3="-0.8356"
                        z3="0.1369"/>
                  <atom elementType="N" id="a2" x3="1.5566" y3="1.1034" z3="1.0780"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1939"
                        y3="0.6363"
                        z3="0.6798"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.9934"
                        y3="1.3232"
                        z3="-0.7511"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.2338"
                        y3="2.8632"
                        z3="-0.2131"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.0062"
                        y3="3.5063"
                        z3="-1.6072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.0278"
                        y3="-3.4983"
                        z3="0.2801"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.9216"
                        y3="-2.2756"
                        z3="0.1137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7598"
                        y3="-3.1231"
                        z3="1.0374"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.1803"
                        y3="-1.1239"
                        z3="-0.5636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0206"
                        y3="-1.9751"
                        z3="0.3533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7813"
                        y3="1.4043"
                        z3="1.8293"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8721"
                        y3="0.8899"
                        z3="-0.3456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7037"
                        y3="0.1809"
                        z3="1.8328"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9804"
                        y3="-0.1136"
                        z3="-0.5688"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8848"
                        y3="-0.4190"
                        z3="0.4628"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5784"
                        y3="2.1802"
                        z3="1.2268"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3431"
                        y3="0.4331"
                        z3="0.0157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.7100"
                        y3="1.8705"
                        z3="0.5120"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.1500"
                        y3="-0.6979"
                        z3="-1.8312"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.9216"
                        y3="-1.3314"
                        z3="0.2281"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1912"
                        y3="-1.5977"
                        z3="-2.0579"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.0745"
                        y3="-1.9160"
                        z3="-1.0288"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.3804"
                        y3="2.5159"
                        z3="-0.8194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5670"
                        y3="-4.2830"
                        z3="0.8220"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.7664"
                        y3="-3.9045"
                        z3="-0.7045"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.8086"
                        y3="-2.5400"
                        z3="-0.4727"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.2743"
                        y3="-1.9505"
                        z3="1.1008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0237"
                        y3="-2.8288"
                        z3="2.0611"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1004"
                        y3="-3.9949"
                        z3="1.1129"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9690"
                        y3="-1.3713"
                        z3="-1.6112"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8525"
                        y3="-0.2573"
                        z3="-0.5546"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.1678"
                        y3="-1.7170"
                        z3="0.9918"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.6163"
                        y3="-2.3057"
                        z3="-0.6117"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.5446"
                        y3="1.6540"
                        z3="2.8709"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.3013"
                        y3="2.2706"
                        z3="1.3980"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.1758"
                        y3="1.8319"
                        z3="-0.8226"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.9910"
                        y3="0.5108"
                        z3="-0.8758"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.2836"
                        y3="-0.5915"
                        z3="2.4897"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.6777"
                        y3="0.4745"
                        z3="2.2419"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.9845"
                        y3="3.1350"
                        z3="0.8672"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.3296"
                        y3="2.3134"
                        z3="2.2871"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.4714"
                        y3="-0.4542"
                        z3="-2.6447"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.6148"
                        y3="-1.5910"
                        z3="1.0241"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.3137"
                        y3="-2.0499"
                        z3="-3.0378"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.8828"
                        y3="-2.6197"
                        z3="-1.2051"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.5810"
                        y3="4.4196"
                        z3="-1.6875"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.8717"
                        y3="3.2901"
                        z3="-2.0821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2327999999998</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/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/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-27735.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=000034835.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">000034835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 11 18 12 13 17 18 19 18 24 19 24 24 47 48 8 9 25 26 10 27 28 11 29 30 31 32 33 34 14 35 36 15 37 38 16 39 40 16 20 21 19 41 42 22 43 23 44 23 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4675 1.4698 1.4004 1.468 1.4737 1.4624 1.3428 1.3363 1.3428 1.3427 1.3363 1.3427 1.4118 1.0106 1.0106 1.5237 1.5238 1.0955 1.0967 1.528 1.0957 1.0975 1.5272 1.0974 1.0957 1.097 1.0968 1.0962 1.0973 1.5322 1.097 1.0986 1.5117 1.0987 1.096 1.5065 1.0975 1.0965 1.4055 1.4014 1.4009 1.5056 1.0981 1.0972 1.3947 1.087 1.3946 1.087 1.393 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 10 11 12 12 13 18 18 19 24 24 47 8 8 8 9 9 25 7 7 7 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 1 1 1 9 9 33 2 2 2 14 14 35 2 2 2 15 15 37 12 12 12 16 16 39 13 13 16 14 14 15 2 2 2 19 19 41 1 1 3 3 3 5 15 15 22 16 16 23 20 20 23 21 21 22 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 18 18 13 17 17 19 24 24 47 48 48 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 16 20 20 15 21 21 19 41 42 41 42 42 3 4 4 5 17 17 22 43 43 23 44 44 23 45 45 22 46 46 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">116.3624 119.4449 117.425 110.2117 110.7971 110.376 112.8052 113.3751 112.8056 119.4594 119.4561 121.0846 110.1703 109.8828 109.8155 109.8824 109.8177 107.2238 111.6338 109.8577 109.1479 109.7188 109.3493 107.0185 111.4218 109.2402 109.8225 109.4314 109.7355 107.0875 110.6105 109.5839 111.4557 110.2906 107.1322 107.7036 110.5745 112.4006 109.2945 107.016 110.2314 107.2511 109.8623 110.6472 110.8306 108.0286 110.2174 107.1827 113.3138 110.7543 110.2016 107.6016 106.7602 107.9848 112.8456 109.4427 108.7734 108.0628 109.8245 107.7668 120.507 119.9025 119.5194 120.2378 120.0445 119.6558 111.8788 111.0721 109.8404 109.8675 106.841 107.1428 116.6767 116.6973 126.626 127.7595 116.1206 116.1198 120.3832 120.3395 119.2773 120.3412 120.3208 119.338 120.0468 119.9639 119.9893 120.0328 119.9658 120.0014 126.6287 116.6892 116.6821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">11 11 11 18 18 18 10 10 10 18 18 18 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 19 19 18 18 24 24 18 18 24 24 19 19 47 47 48 48 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 2 2 37 37 38 38 12 12 39 39 40 40 13 13 20 20 13 13 16 16 14 14 15 15 2 2 41 41 42 42 15 15 43 43 16 16 44 44 20 20 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 19 19 18 18 24 24 19 19 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">8 31 32 8 31 32 9 33 34 9 33 34 3 4 3 4 14 35 36 14 35 36 15 37 38 15 37 38 19 41 42 19 41 42 1 4 5 17 1 3 5 6 3 17 4 6 4 5 4 5 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 16 39 40 16 39 40 16 39 40 16 20 16 20 16 20 15 21 15 21 15 21 14 21 14 21 22 43 22 43 23 44 23 44 3 5 3 5 3 5 23 45 23 45 22 46 22 46 21 46 21 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">52.7239 -69.0819 171.7995 -156.8108 81.3834 -37.7352 -53.0318 -172.557 68.4861 155.8909 36.3656 -82.5913 -179.9991 0.0962 -29.8411 150.2542 -65.9462 174.8591 56.0989 171.5936 52.3988 -66.3614 51.4763 -69.5507 171.0249 174.184 53.157 -66.2674 -177.6364 59.1887 -59.16 59.999 -63.1759 178.4754 -179.9156 -0.0218 0.0158 179.927 179.9204 0.0266 -0.0261 -179.9194 -0.0154 -179.9267 0.021 179.9142 179.9753 0.0712 -0.067 -179.9712 55.3482 177.2969 -65.6504 176.555 -61.4963 55.5563 -65.7344 56.2143 173.2669 -55.5632 65.4637 -177.3667 -176.7702 -55.7433 61.4264 65.5181 -173.455 -56.2853 -52.747 68.642 -174.4065 -174.7758 -53.3867 63.5647 68.1343 -170.4766 -53.5252 53.2276 175.9489 -67.7354 -67.6876 55.0337 171.3495 175.0814 -62.1973 54.1185 48.1145 -72.251 170.2479 168.9016 48.5361 -68.965 -74.2947 165.3398 47.8386 -20.586 162.496 102.2024 -74.7155 -142.0858 40.9963 -17.7939 165.0785 103.3589 -73.7687 -139.3344 43.538 4.152 -178.7092 -178.9183 -1.7795 178.2731 -1.6986 1.3246 -178.6471 178.388 -1.5919 1.2436 -178.7363 45.0007 -135.0774 168.8546 -11.2235 -75.2435 104.6784 -0.315 179.7305 179.6571 -0.2974 -0.2314 179.7639 179.7487 -0.256 -0.2377 179.767 179.7168 -0.2785</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15782 LenP2D= 48716.</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= 288 RedAO= T EigKep= 5.98D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 21 out of a maximum of 288</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00153 0.00260 0.00315 0.00630 0.00654 0.00678 0.00950 0.01241 0.01312 0.01339 0.01530 0.01540 0.01595 0.01788 0.02011 0.02113 0.02116 0.02124 0.02162 0.02168 0.02172 0.02291 0.02374 0.02490 0.02608 0.02915 0.03173 0.03335 0.03545 0.04186 0.04359 0.04509 0.04520 0.04704 0.04966 0.05043 0.05091 0.05572 0.05634 0.05834 0.06009 0.06128 0.06204 0.06729 0.06858 0.07066 0.08060 0.08077 0.08095 0.08335 0.08484 0.08941 0.09079 0.09214 0.09255 0.09533 0.09847 0.10201 0.10490 0.12028 0.12106 0.12611 0.13288 0.15902 0.15999 0.16002 0.16004 0.16008 0.16027 0.16281 0.16689 0.17233 0.17881 0.20321 0.22005 0.22217 0.22622 0.23271 0.24071 0.24155 0.24766 0.24936 0.25088 0.25296 0.25787 0.27493 0.28474 0.28498 0.29137 0.29738 0.29845 0.30623 0.31255 0.32725 0.33326 0.33647 0.33827 0.33888 0.33960 0.33967 0.33975 0.34012 0.34022 0.34045 0.34053 0.34072 0.34080 0.34129 0.34168 0.34202 0.34219 0.34268 0.34293 0.34767 0.34802 0.34931 0.35166 0.35182 0.35266 0.35329 0.36290 0.40397 0.41549 0.42888 0.44155 0.44966 0.45114 0.45873 0.45876 0.46098 0.46673 0.47336 0.52601 0.53567 0.55064 0.57821 0.58516 0.58994</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.21490462D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00150612 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="281">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</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">0.000045 0.000006 0.006200 0.001506</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.994391e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 11 18 12 13 17 18 19 18 24 19 24 24 47 48 8 9 25 26 10 27 28 11 29 30 31 32 33 34 14 35 36 15 37 38 16 39 40 16 20 21 19 41 42 22 43 23 44 23 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4774 1.4788 1.3742 1.4815 1.4795 1.4835 1.3867 1.3607 1.3778 1.3646 1.3685 1.3829 1.3722 1.0165 1.0164 1.5483 1.5476 1.1064 1.1103 1.5471 1.107 1.1076 1.5463 1.1075 1.1069 1.1111 1.1001 1.1001 1.1111 1.5406 1.1048 1.1214 1.5227 1.1252 1.1042 1.5227 1.1077 1.1076 1.4202 1.4172 1.4182 1.5195 1.1175 1.1022 1.4107 1.0977 1.411 1.0977 1.4152 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 10 11 12 12 13 18 18 19 24 24 47 8 8 8 9 9 25 7 7 7 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 1 1 1 9 9 33 2 2 2 14 14 35 2 2 2 15 15 37 12 12 12 16 16 39 13 13 16 14 14 15 2 2 2 19 19 41 1 1 3 3 3 5 15 15 22 16 16 23 20 20 23 21 21 22 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 18 18 13 17 17 19 24 24 47 48 48 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 16 20 20 15 21 21 19 41 42 41 42 42 3 4 4 5 17 17 22 43 43 23 44 44 23 45 45 22 46 46 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">115.6485 122.2385 122.0938 111.8025 114.1503 112.5998 115.4997 114.8092 114.1328 118.7888 119.4521 121.7591 110.6687 110.3979 109.2006 110.4642 109.1844 106.8324 111.0213 110.6209 109.7236 109.0676 108.9249 107.3947 111.0127 109.7747 110.5645 108.9572 109.0445 107.4008 110.4996 108.5327 107.8713 109.4644 111.9088 108.4768 110.4184 107.7189 108.4841 112.0796 109.506 108.5407 109.1935 108.5326 111.8796 109.8643 109.7384 107.6008 112.9005 110.431 108.4506 108.4933 110.4793 105.8551 111.7483 108.1813 110.0336 109.2593 110.2323 107.2556 121.4013 119.2035 119.3779 120.0452 120.7564 119.1953 111.2535 112.0096 108.4712 108.8154 107.2255 108.9262 117.7502 118.1478 124.1019 125.5466 116.994 117.4586 121.1211 119.1733 119.7053 121.1876 119.0593 119.753 119.5754 120.1579 120.2666 119.5424 120.1938 120.2636 125.9034 117.6055 116.4905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">11 11 11 18 18 18 10 10 10 18 18 18 10 10 11 11 13 13 13 17 17 17 12 12 12 17 17 17 12 12 12 13 13 13 19 19 18 18 24 24 18 18 24 24 19 19 47 47 48 48 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 2 2 37 37 38 38 12 12 39 39 40 40 13 13 20 20 13 13 16 16 14 14 15 15 2 2 41 41 42 42 15 15 43 43 16 16 44 44 20 20 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 19 19 18 18 24 24 19 19 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">8 31 32 8 31 32 9 33 34 9 33 34 3 4 3 4 14 35 36 14 35 36 15 37 38 15 37 38 19 41 42 19 41 42 1 4 5 17 1 3 5 6 3 17 4 6 4 5 4 5 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 16 39 40 16 39 40 16 39 40 16 20 16 20 16 20 15 21 15 21 15 21 14 21 14 21 22 43 22 43 23 44 23 44 3 5 3 5 3 5 23 45 23 45 22 46 22 46 21 46 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">55.5875 -64.4483 178.2102 -122.8518 117.1124 -0.2291 -55.6959 -178.3802 64.3116 122.7458 0.0615 -117.2467 178.8653 -1.0355 0.5261 -179.3748 -66.6578 173.5955 55.0211 164.0733 44.3266 -74.2478 47.3797 -74.2757 170.1534 177.4566 55.8012 -59.7697 -151.3065 86.6556 -33.601 79.8255 -42.2124 -162.469 179.404 -0.7015 0.9782 -178.6958 -179.8045 0.3015 -0.1112 -179.7992 -0.8005 178.8722 0.3348 -179.9742 179.6049 -0.1127 -0.4772 179.8051 54.3027 175.537 -66.1537 176.9149 -61.8508 56.4586 -65.9144 55.3198 173.6292 -54.4488 66.076 -175.6099 -177.0224 -56.4976 61.8164 65.778 -173.6972 -55.3831 -53.5069 65.9678 -173.7385 -175.6493 -56.1746 64.1192 67.4212 -173.104 -52.8103 53.7389 173.8354 -65.6518 -67.2686 52.828 173.3407 175.7896 -64.1139 56.3989 51.1253 -69.1927 173.9297 170.0469 49.7288 -67.1488 -71.8398 167.8421 50.9645 -14.9893 166.5331 107.7535 -70.724 -136.6246 44.8979 -20.2215 160.4286 99.4639 -79.8861 -142.9125 37.7376 2.1644 -178.4756 -179.3607 -0.0007 178.6431 -1.5485 0.1343 179.9428 179.2194 -0.8595 -0.136 179.7851 98.494 -81.2071 -137.6341 42.6648 -19.9633 160.3356 -0.1318 179.7988 -179.9393 -0.0087 0.1393 179.9875 -179.7814 0.0669 -0.005 -179.8532 -179.9355</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.9234"
                                 y3="-0.8356"
                                 z3="0.1369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.5566" y3="1.1034" z3="1.0780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.1939"
                                 y3="0.6363"
                                 z3="0.6798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.9934"
                                 y3="1.3232"
                                 z3="-0.7511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.2338"
                                 y3="2.8632"
                                 z3="-0.2131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.0062"
                                 y3="3.5063"
                                 z3="-1.6072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.0278"
                                 y3="-3.4983"
                                 z3="0.2801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.9216"
                                 y3="-2.2756"
                                 z3="0.1137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7598"
                                 y3="-3.1231"
                                 z3="1.0374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.1803"
                                 y3="-1.1239"
                                 z3="-0.5636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0206"
                                 y3="-1.9751"
                                 z3="0.3533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7813"
                                 y3="1.4043"
                                 z3="1.8293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8721"
                                 y3="0.8899"
                                 z3="-0.3456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7037"
                                 y3="0.1809"
                                 z3="1.8328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9804"
                                 y3="-0.1136"
                                 z3="-0.5688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8848"
                                 y3="-0.4190"
                                 z3="0.4628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5784"
                                 y3="2.1802"
                                 z3="1.2268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.3431"
                                 y3="0.4331"
                                 z3="0.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.7100"
                                 y3="1.8705"
                                 z3="0.5120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.1500"
                                 y3="-0.6979"
                                 z3="-1.8312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.9216"
                                 y3="-1.3314"
                                 z3="0.2281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.1912"
                                 y3="-1.5977"
                                 z3="-2.0579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.0745"
                                 y3="-1.9160"
                                 z3="-1.0288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.3804"
                                 y3="2.5159"
                                 z3="-0.8194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.5670"
                                 y3="-4.2830"
                                 z3="0.8220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.7664"
                                 y3="-3.9045"
                                 z3="-0.7045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.8086"
                                 y3="-2.5400"
                                 z3="-0.4727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.2743"
                                 y3="-1.9505"
                                 z3="1.1008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.0237"
                                 y3="-2.8288"
                                 z3="2.0611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1004"
                                 y3="-3.9949"
                                 z3="1.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.9690"
                                 y3="-1.3713"
                                 z3="-1.6112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.8525"
                                 y3="-0.2573"
                                 z3="-0.5546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.1678"
                                 y3="-1.7170"
                                 z3="0.9918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.6163"
                                 y3="-2.3057"
                                 z3="-0.6117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.5446"
                                 y3="1.6540"
                                 z3="2.8709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.3013"
                                 y3="2.2706"
                                 z3="1.3980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.1758"
                                 y3="1.8319"
                                 z3="-0.8226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.9910"
                                 y3="0.5108"
                                 z3="-0.8758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.2836"
                                 y3="-0.5915"
                                 z3="2.4897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.6777"
                                 y3="0.4745"
                                 z3="2.2419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.9845"
                                 y3="3.1350"
                                 z3="0.8672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.3296"
                                 y3="2.3134"
                                 z3="2.2871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.4714"
                                 y3="-0.4542"
                                 z3="-2.6447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.6148"
                                 y3="-1.5910"
                                 z3="1.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.3137"
                                 y3="-2.0499"
                                 z3="-3.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.8828"
                                 y3="-2.6197"
                                 z3="-1.2051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.5810"
                                 y3="4.4196"
                                 z3="-1.6875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.8717"
                                 y3="3.2901"
                                 z3="-2.0821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2327999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.293240 1.532169 2.933064 0.000000 5.989503 2.494042 4.421101 6.146862 5.171783 7.072576 7.828901 8.220806 6.677340 7.231622 5.415298 2.845091 1.511674 2.525386 0.000000 6.828715 2.848980 5.191718 7.198503 6.117985 8.196265 8.492627 9.006748 7.196738 8.160651 6.107961 2.531691 2.533316 1.506512 1.405492 0.000000 4.748214 1.462366 2.413272 4.171845 2.413270 4.758094 7.372834 7.165413 6.269326 6.063649 4.978385 2.412011 2.410597 3.759247 3.775619 4.274555 0.000000 1.400370 4.097004 1.342751 1.342814 2.681097 3.538088 4.285327 3.741032 3.723448 2.476922 2.453040 5.521943 4.255246 6.318959 5.383324 6.301802 3.613071 0.000000 3.516080 2.458917 1.336251 2.666247 1.336260 3.526951 6.315504 5.923374 5.423446 4.708113 4.065894 3.760558 2.892109 4.907139 4.327105 5.133850 1.505599 2.231468 0.000000 6.385810 3.774526 5.191789 6.556891 5.875150 7.458168 7.988782 8.451183 7.002585 7.451281 5.756595 4.237269 2.522131 3.808381 1.401365 2.424903 4.924221 5.904604 5.194888 0.000000 7.861181 4.239553 6.440125 8.405531 7.461788 9.466873 9.208144 9.889044 7.929001 9.138623 6.973103 3.824759 3.816118 2.519007 2.426179 1.400897 5.673810 7.478933 6.484418 2.789374 0.000000 7.484349 4.906213 6.440890 7.864977 7.261786 8.834960 8.753884 9.392471 7.760421 8.517008 6.674037 5.109809 3.807670 4.305650 2.426110 2.799490 6.173662 7.149898 6.531046 1.394679 2.414580 0.000000 8.154295 5.092249 6.980429 8.698307 7.956178 9.748518 9.331064 10.067603 8.191613 9.300277 7.228702 4.944886 4.312216 3.803267 2.800982 2.425132 6.487026 7.850480 7.083226 2.414811 1.394609 1.393047 0.000000 3.527309 4.592957 2.681097 1.342746 1.342724 1.411788 6.331937 5.503349 5.948947 4.068565 4.655509 5.907149 4.577348 7.035813 5.976223 7.036363 3.613049 2.244290 2.231458 6.475923 8.319746 7.851211 8.675317 0.000000 3.880122 8.159493 5.966367 6.031612 7.952976 8.307244 1.095512 2.158028 2.158179 3.471216 3.468463 9.346526 8.341714 9.452650 8.733926 9.300131 8.271152 5.276121 7.268983 8.913164 9.954807 9.602642 10.098845 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3211952 0.1387289 0.1132062</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5474 0.0944 -1.0032</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8465</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.1573 -131.5866 -134.7244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4836 9.0064 -2.1638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9988 0.5695 -2.5683 -1.4836 9.0064 -2.1638</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.0292 43.8615 -9.1248 -29.5957 -6.7082 -0.4460 9.1149 15.5419 -25.0971 31.9379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8604.6631 -3176.5568 -1132.9472 -273.7214 166.5934 -217.0943 -135.2155 -21.0101 16.4946 -1827.1380 -1583.4889 -669.2792 -46.1662 73.8847 -97.6427</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="-3.290191"
                                 y3="-1.447935"
                                 z3="0.148959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.832542"
                                 y3="0.580342"
                                 z3="0.816062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.406169"
                                 y3="-0.152946"
                                 z3="0.748445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.693859"
                                 y3="0.345336"
                                 z3="-1.265852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.742479"
                                 y3="1.69792"
                                 z3="-0.673858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.008563"
                                 y3="2.148026"
                                 z3="-2.592957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.638843"
                                 y3="-2.668369"
                                 z3="1.366788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.755458"
                                 y3="-1.761735"
                                 z3="0.117071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.400819"
                                 y3="-2.279568"
                                 z3="2.210103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.446601"
                                 y3="-1.782268"
                                 z3="-0.707537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.11655"
                                 y3="-2.294415"
                                 z3="1.349078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.81437"
                                 y3="0.206734"
                                 z3="1.860735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.446741"
                                 y3="1.410238"
                                 z3="-0.243694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.869778"
                                 y3="-0.735001"
                                 z3="1.250298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.767262"
                                 y3="0.844626"
                                 z3="-0.748526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.464131"
                                 y3="-0.162418"
                                 z3="-0.029318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.577506"
                                 y3="1.168405"
                                 z3="1.345137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.44915"
                                 y3="-0.398116"
                                 z3="-0.131935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.594749"
                                 y3="0.888662"
                                 z3="0.41976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.327002"
                                 y3="1.357887"
                                 z3="-1.945126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.706629"
                                 y3="-0.632617"
                                 z3="-0.525585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.562157"
                                 y3="0.883459"
                                 z3="-2.43442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.257894"
                                 y3="-0.120065"
                                 z3="-1.719028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.815606"
                                 y3="1.367306"
                                 z3="-1.481061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.558953"
                                 y3="-2.603208"
                                 z3="1.977668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.542175"
                                 y3="-3.725979"
                                 z3="1.042912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.593679"
                                 y3="-2.091082"
                                 z3="-0.526685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.967072"
                                 y3="-0.72031"
                                 z3="0.429223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.538895"
                                 y3="-1.265265"
                                 z3="2.632772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.274198"
                                 y3="-2.977769"
                                 z3="3.059634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.291126"
                                 y3="-2.79808"
                                 z3="-1.13012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.472542"
                                 y3="-1.059867"
                                 z3="-1.536848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.243705"
                                 y3="-1.916575"
                                 z3="1.901854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.903025"
                                 y3="-3.333756"
                                 z3="1.019198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.278628"
                                 y3="-0.309134"
                                 z3="2.677773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.318856"
                                 y3="1.106314"
                                 z3="2.300971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.62631"
                                 y3="2.455981"
                                 z3="0.130911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.725253"
                                 y3="1.506951"
                                 z3="-1.074016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.38028"
                                 y3="-1.702774"
                                 z3="1.024679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.67094"
                                 y3="-0.936176"
                                 z3="1.988208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.662953"
                                 y3="2.272524"
                                 z3="1.494918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.349957"
                                 y3="0.692872"
                                 z3="2.31309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.785069"
                                 y3="2.135506"
                                 z3="-2.498835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.245053"
                                 y3="-1.408465"
                                 z3="0.033957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.978887"
                                 y3="1.289215"
                                 z3="-3.363261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.219472"
                                 y3="-0.49513"
                                 z3="-2.087618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.36848"
                                 y3="2.918152"
                                 z3="-2.767434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.782383"
                                 y3="1.943165"
                                 z3="-3.219289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2327999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.549895 0.000000 2.363455 3.321376 0.000000 2.360746 4.987775 2.442093 0.000000 4.130892 3.177983 2.426754 2.447002 0.000000 4.700172 5.369649 4.101502 2.341053 2.342756 0.000000 2.913543 8.165723 4.962381 4.968515 6.870451 7.214997 0.000000 2.485362 7.971929 4.680079 3.965553 6.142046 6.055552 1.548346 0.000000 2.484637 6.998374 3.953086 4.678258 6.125446 6.956714 1.547595 2.546366 0.000000 1.477379 6.879748 3.744169 2.812565 5.082653 4.994603 2.551360 1.547095 2.960072 0.000000 1.478840 5.748204 2.805718 3.739628 5.066283 6.041735 2.549926 2.960646 1.546264 2.502199 0.000000 6.552387 1.481523 4.379442 6.335245 4.615081 6.845777 8.942428 8.964216 7.639549 7.954486 6.457039 0.000000 6.421504 1.479543 4.274670 5.348325 3.230933 5.090491 9.198117 8.801569 8.156278 7.610874 6.871068 2.451977 0.000000 7.279175 2.463538 5.331629 7.111924 5.558273 7.591926 9.703884 9.745950 8.468158 8.607674 7.158932 1.540579 2.976424 0.000000 7.474555 2.502183 5.477269 6.501000 4.590366 6.201688 10.261117 9.910831 9.232098 8.623793 7.851140 2.850114 1.522679 2.549712 0.000000 7.862178 2.862100 5.921607 7.281734 5.566424 7.335268 10.502333 10.345010 9.385343 9.082128 7.994505 2.535800 2.566918 1.522670 1.420219 0.000000 4.820286 1.483528 2.457026 4.265739 2.469633 4.812067 7.305087 7.085216 6.117222 6.177507 5.063317 2.488817 2.465138 3.804077 3.829204 4.331982 0.000000 1.374180 4.493214 1.386718 1.377813 2.756768 3.568415 4.192179 3.585126 3.582460 2.497400 2.496953 5.660497 5.220381 6.477107 6.369331 6.918059 3.714347 0.000000 3.577489 2.478681 1.360656 2.746407 1.368475 3.558276 6.244375 5.809401 5.265850 4.820937 4.165944 3.763446 3.156402 4.822663 4.515969 5.186396 1.519460 2.323568 0.000000 8.383285 3.801455 6.512081 7.125950 5.237498 6.417428 11.247114 10.753636 10.328208 9.400442 8.921746 4.254149 2.536335 3.847073 1.417250 2.449582 4.992039 7.231006 5.480556 0.000000 9.058837 4.275492 7.241901 8.489557 6.858891 8.457552 11.680972 11.535482 10.599856 10.219730 9.171936 3.842420 3.857408 2.557003 2.448080 1.418157 5.749016 8.168640 6.550980 2.807236 0.000000 9.511747 4.956565 7.730611 8.355653 6.596315 7.677244 12.350186 11.899394 11.438411 10.500642 9.986676 5.143603 3.844815 4.365858 2.462803 2.843245 6.262028 8.433560 6.786301 1.410709 2.441928 0.000000 9.819295 5.147911 8.051545 8.975291 7.307713 8.616397 12.551831 12.263236 11.563291 10.879901 10.100558 4.977887 4.363866 3.859811 2.841786 2.464650 6.581494 8.854874 7.249184 2.442091 1.410996 1.415237 0.000000 3.571687 4.382359 2.729377 1.364575 1.382925 1.372250 6.246124 5.278954 5.797216 4.176158 4.807322 5.826766 4.438526 6.648579 5.654929 6.624402 3.708630 2.310462 2.309266 6.160119 7.841979 7.454823 8.212813 0.000000 3.919647 9.049946 5.836604 5.844081 7.704652 8.010674 1.106355 2.194426 2.194609 3.513730 3.512922 9.786145 10.106667 10.619684 11.222764 11.467076 8.096555 5.118919 7.084629 12.230397 12.672569 13.362062 13.568461 7.087110 0.000000 3.325668 8.542969 5.473556 5.478951 7.443323 7.759504 1.110306 2.181955 2.181086 2.835906 2.833156 9.271834 9.584302 9.877946 10.524510 10.675898 7.841991 4.692733 6.794134 11.496726 11.771349 12.515788 12.644072 6.797007 1.779950 0.000000 3.432661 8.940955 5.682656 4.657370 6.972426 6.577447 2.197774 1.107026 3.512004 2.176698 3.956041 9.974523 9.698892 10.699559 10.771105 11.235759 8.096534 4.494338 6.764746 11.539871 12.386472 12.659056 13.056398 5.975053 2.556416 2.498436 0.000000 2.788132 7.916775 4.607129 3.837031 5.861825 5.747236 2.186709 1.107604 2.838304 2.175273 3.383699 8.945522 8.705418 9.871069 9.929420 10.456170 6.872964 3.576937 5.608095 10.766819 11.713012 11.987313 12.426789 5.024142 2.508647 3.096966 1.784772 0.000000 2.786029 6.877639 3.821245 4.604070 5.841835 6.735086 2.186619 2.838178 1.107486 3.381342 2.174877 7.538788 8.014454 8.538044 9.212875 9.452908 5.810190 3.572476 5.009302 10.317083 10.739936 11.503248 11.697021 5.591990 2.509958 3.096666 3.858274 2.681845 0.000000 3.432301 7.415258 4.641854 5.678938 6.947955 7.959816 2.196296 3.511630 1.106897 3.956074 2.175575 7.862965 8.679724 8.638753 9.683898 9.686394 6.608275 4.491272 5.954542 10.854777 10.861420 11.909980 11.913314 6.748501 2.555592 2.496949 4.362097 3.857591 1.784643 0.000000 2.112061 7.259523 4.341510 3.528562 5.745875 5.640386 2.840373 2.184894 3.382008 1.111136 2.789217 8.274188 7.993405 8.747744 8.851697 9.209397 6.750071 3.185761 5.445860 9.602521 10.247428 10.599156 10.899559 4.858168 3.852189 2.673610 2.483089 3.091517 4.070659 4.193640 0.000000 2.095350 6.926800 3.930357 2.282925 4.718422 4.180567 3.518329 2.207700 3.941124 1.100133 3.419268 8.139221 7.459902 8.801592 8.493699 9.107259 6.226878 2.550648 4.760499 9.134779 10.238198 10.260475 10.773053 3.599110 4.368848 3.861014 2.565747 2.492861 4.175203 4.984509 1.794358 0.000000 2.094612 4.901973 2.267643 3.918321 4.685354 6.064619 3.518303 3.942313 2.209055 3.417560 1.100083 5.485823 6.137698 6.260616 7.126042 7.197330 4.217377 2.546414 3.575614 8.288278 8.411231 9.358149 9.413576 4.734053 4.370192 3.858968 4.985031 4.178894 2.495264 2.567000 3.763223 4.186446 0.000000 2.112708 6.147116 3.525824 4.336003 5.731680 6.625532 2.836946 3.379565 2.184710 2.787716 1.111145 6.777305 7.260879 7.257947 8.066998 8.088990 5.699981 3.185765 4.849359 9.114385 9.154706 10.068351 10.087028 5.434497 3.849438 2.668242 4.189859 4.070204 3.091658 2.483993 2.614066 3.763951 1.795045 0.000000 6.221215 2.110955 4.162263 6.380136 4.938501 7.224835 8.364869 8.556505 6.979710 7.671972 5.900400 1.104849 3.394035 2.179634 3.909823 3.482282 2.617796 5.500388 3.845730 5.324095 4.702907 6.191798 5.933141 6.071993 9.157280 8.689797 9.600090 8.556671 6.884391 7.085687 7.991030 7.994056 4.861832 6.224849 0.000000 7.405056 2.165810 5.130491 7.032358 5.068930 7.308700 9.765312 9.764133 8.430056 8.814611 7.340675 1.121409 2.707079 2.190404 3.093377 2.889910 2.903873 6.438342 4.347716 4.371383 4.088369 5.244616 5.128581 6.382365 10.556335 10.171118 10.792467 9.647200 8.214544 8.655044 9.215666 8.951373 6.343441 7.750418 1.796538 0.000000 7.088432 2.148841 4.842390 5.891516 3.545568 5.384825 9.803016 9.383142 8.725194 8.288053 7.551863 2.843724 1.125234 3.603000 2.161399 3.203010 2.707359 5.828830 3.593765 2.899671 4.411212 4.203921 4.821482 4.849153 10.647768 10.284577 10.301282 9.166462 8.452641 9.258514 8.777600 8.095449 6.780305 8.055039 3.775348 2.647712 0.000000 5.948252 2.107726 3.985277 4.573260 2.507250 4.081610 8.810264 8.250093 7.915297 7.003218 6.615499 3.389616 1.104234 3.876567 2.171271 3.373371 2.698933 4.684276 2.827731 2.747753 4.553008 4.118407 4.858812 3.566913 9.738288 9.202199 9.080201 8.148147 7.788775 8.555302 7.398193 6.724242 6.027351 7.016762 4.204796 3.753747 1.778879 0.000000 6.732535 2.766158 5.038688 6.807088 5.607753 7.546892 9.077115 9.180901 7.891986 8.016668 6.531774 2.159969 3.488711 1.107743 3.127820 2.158318 4.025159 6.084583 4.783548 4.368485 2.993401 4.838859 4.279434 6.534627 10.025335 9.148984 10.101355 9.417686 8.092634 8.022325 8.043216 8.285020 5.695995 6.491538 2.426642 3.086044 4.320015 4.176837 0.000000 8.186839 3.424946 6.251537 8.153001 6.582565 8.666898 10.472740 10.625086 9.173372 9.545285 7.930844 2.183883 3.928626 1.107629 3.387860 2.170686 4.647472 7.448503 5.789434 4.566413 2.735681 4.864666 4.114372 7.708250 11.352956 10.629407 11.599574 10.753805 9.238226 9.237508 9.670019 9.800233 6.984336 8.003269 2.567457 2.469355 4.374561 4.901341 1.783777 0.000000 5.592922 2.166164 3.274354 4.754376 2.647452 4.884999 8.008838 7.705174 6.846519 6.884743 5.929827 3.004980 2.635945 4.403269 4.087624 4.764577 1.117504 4.411820 2.157047 5.108397 6.161246 6.432061 6.881664 3.977326 8.727069 8.642336 8.705552 7.351870 6.392956 7.374916 7.559414 6.831525 5.114959 6.661298 3.267187 3.010580 2.397695 2.883402 4.838180 5.157814 0.000000 4.745228 2.109933 2.499500 4.711095 3.335475 5.634659 6.932471 6.937123 5.604987 6.185262 4.676523 2.552310 3.383528 3.944298 4.590697 4.810907 1.102199 3.873422 2.124971 5.864430 6.205557 7.052816 7.198789 4.420419 7.662224 7.473741 8.001799 6.741727 5.276113 5.950945 6.751450 6.414873 3.702082 5.335708 2.203811 2.997574 3.612789 3.745217 4.072098 4.629281 1.806287 0.000000 8.361290 4.149630 6.536880 6.833847 4.901093 5.794409 11.261899 10.632643 10.424766 9.290753 9.058862 4.865004 2.720809 4.722604 2.174919 3.440944 5.099006 7.133509 5.408847 1.097714 3.904948 2.174814 3.436650 5.744001 12.226744 11.571450 11.378569 10.575134 10.353116 11.045087 9.562351 8.906400 8.493029 9.328450 5.919705 4.930997 2.891538 2.582253 5.226030 5.509405 5.071139 6.085705 0.000000 9.536020 4.902784 7.786400 9.201602 7.679599 9.363305 12.024591 12.005997 10.900873 10.723853 9.494949 4.208987 4.738075 2.752267 3.439207 2.174471 6.362432 8.754285 7.225548 3.904919 1.097692 3.436881 2.175568 8.658776 13.005691 12.055190 12.869084 12.237884 11.093597 11.057671 10.690986 10.837702 8.706678 9.400254 4.891914 4.475052 5.295153 5.491434 3.045500 2.553426 6.844263 6.660497 5.002628 0.000000 10.283166 5.929706 8.574673 8.972545 7.250979 8.070334 13.153232 12.614113 12.310033 11.188284 10.852443 6.202908 4.714065 5.461751 3.453373 3.939150 7.166486 9.182613 7.595024 2.178199 3.438019 1.095923 2.183442 8.018909 14.173000 13.315458 13.324489 12.693584 12.373420 12.829127 11.276793 10.866754 10.276651 10.930058 7.262282 6.260411 4.981000 4.835437 5.912594 5.941490 7.268285 8.016324 2.505251 4.346195 0.000000 10.787175 6.213454 9.086366 9.982776 8.378595 9.612402 13.490447 13.221715 12.517420 11.817725 11.040003 5.957099 5.459804 4.734942 3.937749 3.455316 7.659430 9.864906 8.322493 3.438075 2.178887 2.183454 1.095977 9.244956 14.519489 13.531380 13.992381 13.426472 12.693873 12.835972 11.777701 11.718595 10.367648 10.962438 6.866986 6.085979 5.893053 5.934826 5.087651 4.827204 7.967586 8.244260 4.345627 2.506941 2.519961 0.000000 5.591157 5.343532 4.668455 3.260485 2.502779 1.016485 8.157023 7.033298 7.809434 5.984309 6.868208 6.802056 4.816531 7.545001 5.895027 7.141886 4.874599 4.371651 3.856902 5.962309 8.227455 7.230809 8.275959 2.063929 8.941053 8.722554 7.577341 6.678628 7.530919 8.784066 6.625554 5.193667 6.778116 7.468586 7.305276 7.137409 4.957051 3.798728 7.634382 8.599218 4.765627 5.806601 5.219554 9.194199 7.549321 9.266367 0.000000 4.806509 6.280038 4.693672 2.525235 3.271173 1.016394 7.103359 5.804891 7.066053 4.791385 6.240091 7.755352 6.040026 8.449913 7.085853 8.192763 5.720410 3.889010 4.374974 7.246337 9.271139 8.448098 9.393312 2.070678 7.870219 7.610651 6.168569 5.527023 6.901157 8.115786 5.396326 3.834768 6.435362 6.769433 8.090861 8.270352 6.382851 5.011114 8.323614 9.537329 5.848296 6.479352 6.609650 10.164234 8.786822 10.356789 1.775921 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4834474 0.1001776 0.0911985</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= 277 277 277 277 277 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15128 LenP2D= 46436.</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= 288 RedAO= T EigKep= 6.47D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 268 268 269 269 269 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.02223822251</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.13866095953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116422737018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.43380224065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295141281124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.43895528143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005153040782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44755637560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008601094166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44966608303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002109707429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44975315295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087069926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44976067533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007522376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44981978405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059108725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44982033033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000546280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44982043955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44982083575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44982084539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44982084596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44982084607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.44982084605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1027.44982085</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023743659961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.459256066214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.374089678579e+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=878306110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   939524096 MDV=    73286627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286627 LenY=    73203242</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=  41616 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">-6.08776565e-01 3.71541949e-02 -3.94684310e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010616167 0.019299276 -0.000779633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000969411 -0.005099348 0.002318830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010221061 -0.003903912 0.009306889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015746736 0.005855759 -0.011819390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008513602 0.020239157 -0.003132933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013460395 -0.020894095 0.016534231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002819017 -0.004928068 0.003012640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155457 -0.003516171 0.000006703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427616 -0.004242373 -0.000814901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007970786 -0.000348942 0.003740380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303803 -0.009490246 0.013986579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001986721 -0.011954748 0.005119918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000803611 -0.012398940 0.001569128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084534 0.003886074 -0.000062867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001358355 0.006854257 0.003268904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002304396 0.001087308 0.006942826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002256586 -0.003112488 0.003679272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031433309 -0.051351786 0.002423040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037294144 0.004923795 0.019038588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004018381 0.001332733 -0.003407680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057828 -0.001560302 0.001907667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001012676 -0.003226957 -0.012820638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010582226 -0.008302171 0.001317243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039960608 0.042866311 -0.037106194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003636117 -0.006375269 0.002239416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001969816 -0.003206287 -0.007445895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006053945 0.000566205 -0.004797017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721735 0.003001464 0.005750053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000802327 0.002931961 0.005944411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006029990 -0.004457105 0.000605770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630426 -0.001943839 -0.010218248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005717592 0.007107019 -0.001291901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959879 0.010947571 -0.001764708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002985128 -0.004121679 -0.009517452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005344008 0.002379678 0.004251418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008290007 0.011197998 -0.005341088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001819480 0.013744732 -0.007289219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007307867 0.001872382 -0.000341241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002967146 -0.002509253 0.005420516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006495160 0.000296608 0.003987609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000343767 0.011477335 -0.005685618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001378070 -0.000850097 0.008049999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005489565 0.002095879 -0.004236523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779040 -0.000315737 0.006010793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681309 -0.002828512 -0.006164398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005149685 -0.004490471 -0.001179056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003745643 0.004123690 0.000664784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004394328 -0.002658395 -0.001881005</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051351786</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010548667</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47446066973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450868792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048018187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450858206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450888503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450892481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450893181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450893199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450893200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450893201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1027.47450893</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.022402825853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.338710851371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.314757761642e+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=878306110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   939524096 MDV=    73286627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286627 LenY=    73203242</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=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-14.025939 -14.016123 -13.987044 -13.983459 -13.982378 -13.981657 -10.002921 -9.997123 -9.965156 -9.924171 -9.922202 -9.913748 -9.912288 -9.907014 -9.899823 -9.899304 -9.896683 -9.896294 -9.895524 -9.892557 -9.892226 -9.890743 -9.890445 -9.888321 -0.936938 -0.880365 -0.849354 -0.833085 -0.802221 -0.779050 -0.764411 -0.722164 -0.700709 -0.688622 -0.682522 -0.653687 -0.640583 -0.625279 -0.590314 -0.573165 -0.563812 -0.554773 -0.538120 -0.528657 -0.516477 -0.501113 -0.480892 -0.476345 -0.453105 -0.444821 -0.441002 -0.423813 -0.413249 -0.409106 -0.404957 -0.403380 -0.397886 -0.384276 -0.382836 -0.374742 -0.368404 -0.366618 -0.363961 -0.352125 -0.350211 -0.340775 -0.333701 -0.327906 -0.319642 -0.318416 -0.308789 -0.308007 -0.299101 -0.291950 -0.290887 -0.282281 -0.282006 -0.278305 -0.274373 -0.267630 -0.209346 -0.208523 -0.202899 -0.199392 -0.197428 -0.186653 -0.153024 -0.049971 -0.028146 -0.025587 -0.019043 0.069551 0.077731 0.092556 0.094372 0.096605 0.103105 0.105003 0.106189 0.110601 0.112668 0.114792 0.116096 0.118409 0.123052 0.131143 0.140015 0.145016 0.146647 0.148815 0.151528 0.160759 0.165323 0.169675 0.173235 0.174088 0.177083 0.182880 0.184213 0.187662 0.192821 0.196183 0.198266 0.205630 0.207319 0.214652 0.215927 0.219026 0.222223 0.225782 0.229714 0.234319 0.238733 0.251449 0.255262 0.260287 0.268280 0.277139 0.280993 0.283572 0.286350 0.289539 0.292984 0.300646 0.310939 0.311980 0.320370 0.324681 0.330387 0.333680 0.333884 0.337199 0.339605 0.354431 0.356251 0.359755 0.364139 0.369771 0.375621 0.380562 0.384420 0.394056 0.396505 0.404688 0.405764 0.410644 0.412863 0.415777 0.420752 0.424784 0.425775 0.435289 0.440611 0.445046 0.447471 0.455775 0.460236 0.465106 0.469834 0.474130 0.479732 0.492193 0.506089 0.515237 0.522050 0.532296 0.536329 0.542578 0.551695 0.558615 0.566339 0.582090 0.594670 0.602024 0.630992 0.638584 0.652451 0.660869 0.674122 0.681456 0.691005 0.710449 0.725486 0.743271 0.747658 0.762668 0.769588 0.772941 0.784500 0.799329 0.810944 0.833685 0.841950 0.863067 0.866604 0.878615 0.887198 0.893994 0.916477 0.928628 0.937759 0.938977 0.951684 0.953666 0.964684 0.982354 0.996019 1.006346 1.015856 1.032592 1.040189 1.042047 1.057475 1.069373 1.083352 1.104192 1.111086 1.125588 1.129753 1.145136 1.149207 1.156558 1.169699 1.188361 1.193735 1.204868 1.219110 1.229060 1.239133 1.246325 1.260456 1.305537 1.321918 1.339166 1.371516 1.402078 1.429942 1.447696 1.454270 1.473574 1.498115 1.515601 1.532130 1.619039 22.340899 22.437449 22.465120 22.481530 22.503030 22.548901 22.578767 22.583399 22.593378 22.607895 22.638272 22.661186 22.665542 22.673234 22.685167 22.722114 22.725013 22.806601 31.456279 31.499349 31.529448 31.558568 31.567517 31.584938</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">22.045975 22.045762 22.045375 22.045385 22.044953 22.049156 15.957492 15.957119 15.955431 15.957877 15.957927 15.956107 15.958404 15.956430 15.954684 15.954020 15.958151 15.958464 15.957873 15.955815 15.956098 15.954678 15.954843 15.956158 1.798770 1.876318 1.867996 1.760824 2.020403 2.099800 1.518311 1.492950 1.482891 1.462944 1.545657 1.628479 1.626965 1.677593 1.631205 1.493727 1.622860 1.564183 1.500897 1.393216 1.412148 1.528526 1.404612 1.353048 1.440658 1.161073 1.492984 1.225540 1.115257 1.177697 1.161323 1.218336 1.253857 1.222682 1.234397 1.329156 1.318339 1.237807 1.256420 1.242134 1.241305 1.231638 1.301678 1.237023 1.275692 1.281984 1.138311 1.528573 1.575768 1.318606 1.111490 1.346374 1.297014 1.459952 1.472826 1.547059 1.664405 1.277063 1.716307 1.471552 1.851746 1.813124 1.695764 1.880636 1.917386 1.407971 1.444452 1.410252 2.079529 1.459522 1.185352 1.344280 1.131194 1.297403 1.231387 1.316387 1.220233 1.512199 1.322355 1.258289 1.175221 1.329453 1.282948 1.259962 1.164333 1.078305 1.186801 1.364097 1.271960 1.644814 1.716162 1.419720 1.487835 1.484410 1.378273 1.182883 1.413941 1.275417 1.222818 1.248437 1.553615 1.334693 1.223851 1.371400 1.450815 1.280225 1.569913 1.614741 1.516571 1.523201 1.431540 1.505546 1.448537 1.245308 1.534817 1.553031 1.356609 1.390891 1.517400 1.612382 1.970423 1.709370 1.717973 1.769416 1.602575 1.679450 1.593960 1.498973 1.862411 1.816475 1.764063 1.849913 1.980896 1.836324 1.656737 1.691983 1.639008 1.764655 1.943925 1.890435 1.902290 1.991597 2.128359 2.260031 1.901307 2.075094 2.234720 1.996305 2.011068 2.363377 2.400169 2.201743 1.714178 2.145767 2.158807 2.011020 2.459766 2.467947 1.993345 3.125178 2.070626 2.122947 2.256128 2.248877 2.288035 2.122741 3.258367 2.301308 2.001291 1.918215 2.102526 3.282089 1.850585 2.119187 2.090022 2.383532 2.217438 2.235790 2.365058 2.353022 2.167182 2.322125 2.493855 2.440109 2.281126 2.359839 2.459613 2.562655 2.523737 2.617252 2.767203 2.752963 2.769747 2.682437 2.835913 3.180648 2.933468 2.899321 2.833335 3.005696 2.970813 2.870913 2.910106 3.056530 2.884848 2.745234 2.938892 2.898511 2.809071 2.733846 2.607785 2.619573 2.726956 2.641459 2.689146 2.739707 2.644729 2.718565 2.646827 2.759310 2.686626 2.778867 2.692068 2.973425 2.787081 2.834668 2.854497 2.732749 2.975715 3.171352 3.092504 3.711082 3.011279 3.005541 3.685245 2.923573 3.209891 4.002931 4.013184 3.903798 57.408730 57.395495 57.400183 57.410980 57.413062 57.410976 57.412073 57.403773 57.403988 57.396644 57.393920 57.369506 57.387289 57.399656 57.398540 57.388541 57.393287 57.384119 80.072611 80.074735 80.073584 80.072487 80.070387 80.069716</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.022402825853D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11494S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 17:23:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.104148 -0.039398 -0.010346 -0.067918 -0.045363 -0.599990 -0.410032 -0.404180 -0.402772 -0.384328 -0.394939 -0.385055 -0.498090 -0.541853 0.273454 0.251214 -0.462052 0.074404 -0.032948 -0.403032 -0.389648 -0.252532 -0.252189 -0.052126 0.220358 0.195508 0.203616 0.208290 0.210138 0.203989 0.210256 0.249180 0.280188 0.203056 0.222423 0.190166 0.205281 0.244442 0.241474 0.208762 0.215302 0.236879 0.238035 0.238184 0.229030 0.228878 0.326729 0.323707</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-13.98166 -10.00292 -9.99712 -9.96516 -9.92417 -9.92220 -9.91375 -9.91229 -9.90701 -9.89982 -9.89930 -9.89668 -9.89629 -9.89552 -9.89256 -9.89223 -9.89074 -9.89044 -9.88832 -0.93694 -0.88037 -0.84935 -0.83309 -0.80222 -0.77905 -0.76441 -0.72216 -0.70071 -0.68862 -0.68252 -0.65369 -0.64058 -0.62528 -0.59031 -0.57317 -0.56381 -0.55477 -0.53812 -0.52866 -0.51648 -0.50111 -0.48089 -0.47635 -0.45310 -0.44482 -0.44100 -0.42381 -0.41325 -0.40911 -0.40496 -0.40338 -0.39789 -0.38428 -0.38284 -0.37474 -0.36840 -0.36662 -0.36396 -0.35212 -0.35021 -0.34078 -0.33370 -0.32791 -0.31964 -0.31842 -0.30879 -0.30801 -0.29910 -0.29195 -0.29089 -0.28228 -0.28201 -0.27830 -0.27437 -0.26763 -0.20935 -0.20852 -0.20290 -0.19939 -0.19743 -0.18665 -0.15302</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="x:d"
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8776</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1027.4745089</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.297E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.217E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.1009716,-1.9981847,0.8972131,2.1088699,3.0534894,-7.4309949</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H24N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1219247 -0.138772 -0.0610011</array>
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               </module>
            </module>
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                        x3="-3.29019129"
                        y3="-1.44793505"
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009931 0.000002568 -0.000007441</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004021 0.000002627 0.000002570</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010349 0.000003535 0.000003788</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008275 -0.000021348 0.000015704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000657 0.000014477 -0.000010150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007031 -0.000005886 -0.000005391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005092 -0.000003264 0.000003989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001955 -0.000004275 -0.000001068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002829 -0.000008583 0.000008595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000053733 -0.000072682 -0.000035516</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000146 0.000002039 0.000006847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002382 -0.000009713 -0.000000836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000000781 -0.000005276 0.000003972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000001584 -0.000008446 -0.000007091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000003618 -0.000007916 -0.000009799</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.8325425"
                        y3="0.58034238"
                        z3="0.81606161"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.40616948"
                        y3="-0.15294617"
                        z3="0.74844497"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.69385881"
                        y3="0.34533631"
                        z3="-1.26585169"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.74247928"
                        y3="1.69791974"
                        z3="-0.67385822"/>
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                        id="a6"
                        x3="-2.00856275"
                        y3="2.14802628"
                        z3="-2.59295723"/>
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                        id="a7"
                        x3="-5.6388434"
                        y3="-2.66836919"
                        z3="1.36678775"/>
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                        id="a8"
                        x3="-5.75545756"
                        y3="-1.76173503"
                        z3="0.11707081"/>
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                        id="a9"
                        x3="-4.40081947"
                        y3="-2.27956766"
                        z3="2.21010328"/>
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                        id="a10"
                        x3="-4.44660136"
                        y3="-1.78226803"
                        z3="-0.70753696"/>
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                        id="a11"
                        x3="-3.11654957"
                        y3="-2.2944154"
                        z3="1.34907819"/>
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                        id="a12"
                        x3="2.81436979"
                        y3="0.20673429"
                        z3="1.86073462"/>
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                        id="a13"
                        x3="2.4467405"
                        y3="1.41023819"
                        z3="-0.24369363"/>
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                        id="a14"
                        x3="3.86977789"
                        y3="-0.73500101"
                        z3="1.25029822"/>
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                        id="a15"
                        x3="3.76726246"
                        y3="0.84462628"
                        z3="-0.74852581"/>
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                        x3="4.4641307"
                        y3="-0.1624178"
                        z3="-0.02931772"/>
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                        id="a17"
                        x3="0.57750575"
                        y3="1.16840467"
                        z3="1.34513651"/>
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                        id="a18"
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                        y3="-0.39811566"
                        z3="-0.13193505"/>
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                        x3="-0.59474937"
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                        z3="0.41976006"/>
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                        x3="4.32700188"
                        y3="1.3578871"
                        z3="-1.94512593"/>
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                        id="a21"
                        x3="5.70662879"
                        y3="-0.6326175"
                        z3="-0.52558474"/>
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                        id="a22"
                        x3="5.56215745"
                        y3="0.883459"
                        z3="-2.43442048"/>
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                        id="a23"
                        x3="6.2578941"
                        y3="-0.12006501"
                        z3="-1.71902766"/>
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                        id="a24"
                        x3="-1.81560552"
                        y3="1.36730558"
                        z3="-1.48106127"/>
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                        x3="-4.47254156"
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                        y3="-3.33375635"
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                        id="a35"
                        x3="2.2786282"
                        y3="-0.30913385"
                        z3="2.67777321"/>
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                        id="a36"
                        x3="3.31885627"
                        y3="1.10631425"
                        z3="2.30097113"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.62630994"
                        y3="2.45598091"
                        z3="0.13091102"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.72525345"
                        y3="1.50695101"
                        z3="-1.07401593"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.38028048"
                        y3="-1.70277358"
                        z3="1.0246787"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.67093972"
                        y3="-0.93617562"
                        z3="1.98820764"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.66295273"
                        y3="2.27252436"
                        z3="1.49491818"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.34995656"
                        y3="0.69287183"
                        z3="2.31308972"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.78506872"
                        y3="2.13550616"
                        z3="-2.4988351"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.24505342"
                        y3="-1.40846462"
                        z3="0.03395736"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.97888737"
                        y3="1.28921508"
                        z3="-3.36326109"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.21947237"
                        y3="-0.49513014"
                        z3="-2.0876181"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.36847951"
                        y3="2.91815186"
                        z3="-2.76743431"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.78238328"
                        y3="1.94316529"
                        z3="-3.21928902"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2327999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000034835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H24N6)]</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="-3.29019"
                        y3="-1.44794"
                        z3="0.14896"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.83254"
                        y3="0.58034"
                        z3="0.81606"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.40617"
                        y3="-0.15295"
                        z3="0.74845"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.69386"
                        y3="0.34534"
                        z3="-1.26585"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.74248"
                        y3="1.69792"
                        z3="-0.67386"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.00856"
                        y3="2.14803"
                        z3="-2.59296"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.63884"
                        y3="-2.66837"
                        z3="1.36679"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.75546"
                        y3="-1.76174"
                        z3="0.11707"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.40082"
                        y3="-2.27957"
                        z3="2.2101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.4466"
                        y3="-1.78227"
                        z3="-0.70754"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.11655"
                        y3="-2.29441"
                        z3="1.34908"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81437"
                        y3="0.20673"
                        z3="1.86074"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.44674"
                        y3="1.41024"
                        z3="-0.24369"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86978"
                        y3="-0.7350"
                        z3="1.2503"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76726"
                        y3="0.84463"
                        z3="-0.74853"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.46413"
                        y3="-0.16242"
                        z3="-0.02932"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.57751"
                        y3="1.16841"
                        z3="1.34514"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.44915"
                        y3="-0.39812"
                        z3="-0.13194"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.59475"
                        y3="0.88866"
                        z3="0.41976"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.3270"
                        y3="1.35789"
                        z3="-1.94513"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.70663"
                        y3="-0.63262"
                        z3="-0.52559"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.56216"
                        y3="0.88346"
                        z3="-2.43442"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.25789"
                        y3="-0.12007"
                        z3="-1.71903"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.81561"
                        y3="1.36731"
                        z3="-1.48106"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.55895"
                        y3="-2.60321"
                        z3="1.97767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.54218"
                        y3="-3.72598"
                        z3="1.04291"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.59368"
                        y3="-2.09108"
                        z3="-0.52669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.96707"
                        y3="-0.72031"
                        z3="0.42922"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.5389"
                        y3="-1.26527"
                        z3="2.63277"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2742"
                        y3="-2.97777"
                        z3="3.05963"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.29113"
                        y3="-2.79808"
                        z3="-1.13012"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47254"
                        y3="-1.05987"
                        z3="-1.53685"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.24371"
                        y3="-1.91658"
                        z3="1.90185"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.90303"
                        y3="-3.33376"
                        z3="1.0192"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.27863"
                        y3="-0.30913"
                        z3="2.67777"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.31886"
                        y3="1.10631"
                        z3="2.30097"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.62631"
                        y3="2.45598"
                        z3="0.13091"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.72525"
                        y3="1.50695"
                        z3="-1.07402"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.38028"
                        y3="-1.70277"
                        z3="1.02468"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.67094"
                        y3="-0.93618"
                        z3="1.98821"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.66295"
                        y3="2.27252"
                        z3="1.49492"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.34996"
                        y3="0.69287"
                        z3="2.31309"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.78507"
                        y3="2.13551"
                        z3="-2.49884"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.24505"
                        y3="-1.40847"
                        z3="0.03396"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.97889"
                        y3="1.28921"
                        z3="-3.36326"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.21947"
                        y3="-0.49513"
                        z3="-2.08762"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.36848"
                        y3="2.91815"
                        z3="-2.76743"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.78238"
                        y3="1.94317"
                        z3="-3.21929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2327999999998</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/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/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-28891.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=000034835-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">000034835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000353 0.000085 0.067566 0.024957</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">-1.037688e-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">1974.0757716008</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.290191"
                                 y3="-1.447935"
                                 z3="0.148959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.832542"
                                 y3="0.580342"
                                 z3="0.816062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.406169"
                                 y3="-0.152946"
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                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2327999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.158932 1.540579 2.976423 0.000000 7.474554 2.502184 5.477268 6.501000 4.590365 6.201688 10.261116 9.910831 9.232097 8.623793 7.851139 2.850114 1.522678 2.549711 0.000000 7.862178 2.862101 5.921607 7.281734 5.566424 7.335269 10.502332 10.345011 9.385343 9.082127 7.994505 2.535801 2.566918 1.522670 1.420220 0.000000 4.820286 1.483527 2.457026 4.265740 2.469633 4.812068 7.305087 7.085217 6.117222 6.177507 5.063318 2.488818 2.465138 3.804077 3.829204 4.331982 0.000000 1.374180 4.493213 1.386718 1.377814 2.756769 3.568415 4.192179 3.585127 3.582459 2.497400 2.496953 5.660496 5.220381 6.477107 6.369330 6.918059 3.714347 0.000000 3.577489 2.478681 1.360656 2.746407 1.368475 3.558276 6.244375 5.809401 5.265850 4.820937 4.165944 3.763446 3.156402 4.822663 4.515968 5.186396 1.519461 2.323568 0.000000 8.383284 3.801456 6.512080 7.125950 5.237498 6.417428 11.247114 10.753636 10.328207 9.400442 8.921746 4.254149 2.536335 3.847073 1.417250 2.449582 4.992039 7.231006 5.480556 0.000000 9.058837 4.275493 7.241901 8.489557 6.858891 8.457552 11.680972 11.535482 10.599856 10.219730 9.171937 3.842421 3.857407 2.557003 2.448080 1.418157 5.749016 8.168640 6.550979 2.807236 0.000000 9.511746 4.956565 7.730610 8.355652 6.596314 7.677243 12.350185 11.899394 11.438410 10.500641 9.986676 5.143602 3.844814 4.365857 2.462802 2.843244 6.262028 8.433559 6.786300 1.410708 2.441927 0.000000 9.819294 5.147911 8.051544 8.975291 7.307713 8.616397 12.551831 12.263236 11.563290 10.879901 10.100558 4.977887 4.363866 3.859811 2.841787 2.464650 6.581495 8.854874 7.249183 2.442091 1.410996 1.415237 0.000000 3.571687 4.382359 2.729378 1.364575 1.382926 1.372250 6.246123 5.278954 5.797216 4.176157 4.807322 5.826766 4.438527 6.648579 5.654929 6.624403 3.708631 2.310462 2.309267 6.160120 7.841980 7.454823 8.212813 0.000000 3.919648 9.049945 5.836605 5.844081 7.704652 8.010673 1.106356 2.194425 2.194610 3.513730 3.512921 9.786145 10.106667 10.619684 11.222763 11.467076 8.096555 5.118919 7.084629 12.230397 12.672569 13.362061 13.568461 7.087110 0.000000 3.325668 8.542969 5.473557 5.478951 7.443323 7.759503 1.110306 2.181955 2.181085 2.835907 2.833155 9.271834 9.584303 9.877946 10.524509 10.675898 7.841991 4.692733 6.794134 11.496726 11.771349 12.515788 12.644072 6.797007 1.779950 0.000000 3.432662 8.940955 5.682657 4.657370 6.972427 6.577447 2.197774 1.107026 3.512004 2.176699 3.956041 9.974523 9.698893 10.699559 10.771105 11.235759 8.096534 4.494339 6.764746 11.539872 12.386472 12.659056 13.056398 5.975053 2.556416 2.498436 0.000000 2.788132 7.916775 4.607129 3.837031 5.861825 5.747236 2.186709 1.107603 2.838304 2.175272 3.383698 8.945522 8.705418 9.871069 9.929420 10.456170 6.872965 3.576938 5.608095 10.766819 11.713012 11.987312 12.426788 5.024141 2.508647 3.096966 1.784772 0.000000 2.786029 6.877638 3.821245 4.604070 5.841835 6.735086 2.186619 2.838179 1.107486 3.381342 2.174876 7.538788 8.014455 8.538044 9.212875 9.452908 5.810190 3.572476 5.009302 10.317083 10.739936 11.503247 11.697021 5.591990 2.509958 3.096666 3.858274 2.681845 0.000000 3.432301 7.415257 4.641854 5.678937 6.947954 7.959815 2.196295 3.511630 1.106897 3.956074 2.175574 7.862965 8.679724 8.638753 9.683897 9.686394 6.608274 4.491272 5.954542 10.854777 10.861420 11.909979 11.913314 6.748501 2.555592 2.496948 4.362097 3.857591 1.784642 0.000000 2.112062 7.259523 4.341511 3.528562 5.745876 5.640386 2.840372 2.184895 3.382008 1.111136 2.789217 8.274188 7.993406 8.747745 8.851697 9.209398 6.750072 3.185761 5.445861 9.602522 10.247429 10.599156 10.899560 4.858168 3.852189 2.673610 2.483089 3.091516 4.070659 4.193640 0.000000 2.095351 6.926800 3.930358 2.282925 4.718422 4.180566 3.518329 2.207700 3.941124 1.100133 3.419268 8.139222 7.459902 8.801592 8.493699 9.107260 6.226879 2.550649 4.760500 9.134780 10.238199 10.260474 10.773053 3.599110 4.368848 3.861014 2.565747 2.492861 4.175203 4.984510 1.794359 0.000000 2.094611 4.901972 2.267643 3.918321 4.685354 6.064619 3.518302 3.942313 2.209055 3.417559 1.100083 5.485823 6.137699 6.260616 7.126042 7.197330 4.217377 2.546414 3.575614 8.288278 8.411232 9.358149 9.413576 4.734053 4.370192 3.858967 4.985030 4.178894 2.495264 2.567000 3.763223 4.186447 0.000000 2.112708 6.147115 3.525824 4.336003 5.731680 6.625531 2.836945 3.379565 2.184709 2.787715 1.111145 6.777305 7.260880 7.257947 8.066998 8.088990 5.699981 3.185764 4.849358 9.114385 9.154706 10.068351 10.087028 5.434497 3.849438 2.668242 4.189859 4.070203 3.091658 2.483993 2.614066 3.763951 1.795045 0.000000 6.221215 2.110954 4.162263 6.380136 4.938500 7.224835 8.364868 8.556505 6.979709 7.671972 5.900400 1.104849 3.394035 2.179634 3.909823 3.482282 2.617796 5.500387 3.845729 5.324095 4.702907 6.191798 5.933141 6.071993 9.157279 8.689796 9.600090 8.556671 6.884390 7.085687 7.991031 7.994056 4.861832 6.224848 0.000000 7.405055 2.165809 5.130491 7.032358 5.068930 7.308699 9.765311 9.764133 8.430056 8.814610 7.340675 1.121409 2.707079 2.190404 3.093377 2.889910 2.903872 6.438341 4.347716 4.371383 4.088369 5.244615 5.128581 6.382365 10.556334 10.171118 10.792466 9.647199 8.214544 8.655043 9.215666 8.951373 6.343440 7.750417 1.796538 0.000000 7.088432 2.148842 4.842389 5.891517 3.545568 5.384825 9.803015 9.383142 8.725194 8.288053 7.551863 2.843725 1.125234 3.603000 2.161399 3.203010 2.707359 5.828829 3.593765 2.899671 4.411212 4.203920 4.821482 4.849153 10.647768 10.284577 10.301282 9.166462 8.452641 9.258513 8.777601 8.095450 6.780305 8.055039 3.775348 2.647712 0.000000 5.948252 2.107726 3.985276 4.573259 2.507249 4.081610 8.810263 8.250093 7.915297 7.003217 6.615499 3.389617 1.104234 3.876567 2.171271 3.373372 2.698933 4.684276 2.827730 2.747754 4.553008 4.118407 4.858812 3.566913 9.738288 9.202198 9.080201 8.148146 7.788775 8.555302 7.398193 6.724242 6.027351 7.016762 4.204796 3.753747 1.778879 0.000000 6.732534 2.766158 5.038687 6.807088 5.607753 7.546892 9.077114 9.180901 7.891985 8.016667 6.531774 2.159969 3.488712 1.107744 3.127820 2.158319 4.025159 6.084582 4.783547 4.368486 2.993402 4.838859 4.279434 6.534627 10.025334 9.148983 10.101355 9.417685 8.092633 8.022324 8.043216 8.285020 5.695995 6.491537 2.426642 3.086044 4.320016 4.176837 0.000000 8.186839 3.424946 6.251537 8.153002 6.582565 8.666899 10.472740 10.625087 9.173372 9.545285 7.930845 2.183883 3.928627 1.107629 3.387861 2.170687 4.647473 7.448503 5.789434 4.566414 2.735682 4.864666 4.114372 7.708251 11.352956 10.629407 11.599575 10.753805 9.238226 9.237508 9.670020 9.800234 6.984336 8.003269 2.567458 2.469356 4.374562 4.901342 1.783778 0.000000 5.592921 2.166163 3.274354 4.754376 2.647451 4.884999 8.008837 7.705174 6.846519 6.884743 5.929827 3.004980 2.635945 4.403268 4.087624 4.764577 1.117504 4.411820 2.157047 5.108397 6.161245 6.432060 6.881664 3.977326 8.727069 8.642335 8.705552 7.351870 6.392956 7.374915 7.559415 6.831526 5.114959 6.661297 3.267187 3.010579 2.397695 2.883402 4.838180 5.157815 0.000000 4.745229 2.109932 2.499500 4.711096 3.335475 5.634659 6.932471 6.937124 5.604987 6.185263 4.676524 2.552310 3.383528 3.944298 4.590697 4.810907 1.102199 3.873423 2.124971 5.864430 6.205557 7.052815 7.198789 4.420419 7.662225 7.473742 8.001800 6.741728 5.276113 5.950945 6.751451 6.414874 3.702082 5.335708 2.203811 2.997573 3.612789 3.745217 4.072098 4.629281 1.806287 0.000000 8.361290 4.149631 6.536879 6.833847 4.901093 5.794410 11.261899 10.632643 10.424766 9.290753 9.058862 4.865004 2.720808 4.722604 2.174918 3.440944 5.099006 7.133508 5.408847 1.097714 3.904947 2.174813 3.436650 5.744002 12.226744 11.571450 11.378569 10.575134 10.353116 11.045087 9.562352 8.906400 8.493029 9.328450 5.919704 4.930997 2.891538 2.582253 5.226031 5.509406 5.071138 6.085705 0.000000 9.536019 4.902784 7.786400 9.201601 7.679599 9.363305 12.024591 12.005997 10.900873 10.723852 9.494949 4.208987 4.738075 2.752266 3.439207 2.174470 6.362432 8.754284 7.225547 3.904919 1.097692 3.436881 2.175568 8.658776 13.005691 12.055190 12.869084 12.237883 11.093596 11.057671 10.690986 10.837702 8.706677 9.400254 4.891914 4.475052 5.295153 5.491434 3.045500 2.553426 6.844262 6.660497 5.002628 0.000000 10.283165 5.929706 8.574672 8.972545 7.250978 8.070333 13.153231 12.614113 12.310032 11.188283 10.852443 6.202908 4.714064 5.461750 3.453373 3.939150 7.166486 9.182612 7.595023 2.178198 3.438018 1.095923 2.183442 8.018909 14.172999 13.315457 13.324488 12.693583 12.373420 12.829126 11.276793 10.866754 10.276650 10.930058 7.262281 6.260411 4.980999 4.835437 5.912595 5.941491 7.268284 8.016323 2.505250 4.346195 0.000000 10.787174 6.213454 9.086365 9.982776 8.378595 9.612402 13.490447 13.221715 12.517419 11.817724 11.040003 5.957099 5.459803 4.734942 3.937749 3.455315 7.659430 9.864905 8.322492 3.438075 2.178886 2.183454 1.095977 9.244956 14.519488 13.531380 13.992381 13.426472 12.693872 12.835971 11.777701 11.718595 10.367647 10.962438 6.866985 6.085979 5.893052 5.934826 5.087651 4.827204 7.967585 8.244260 4.345626 2.506941 2.519961 0.000000 5.591157 5.343533 4.668455 3.260485 2.502779 1.016485 8.157022 7.033298 7.809433 5.984309 6.868208 6.802056 4.816532 7.545001 5.895027 7.141886 4.874599 4.371651 3.856902 5.962309 8.227455 7.230809 8.275959 2.063928 8.941052 8.722554 7.577340 6.678628 7.530919 8.784065 6.625554 5.193667 6.778116 7.468585 7.305276 7.137409 4.957051 3.798728 7.634383 8.599219 4.765627 5.806601 5.219554 9.194199 7.549321 9.266367 0.000000 4.806508 6.280038 4.693672 2.525235 3.271173 1.016394 7.103359 5.804891 7.066053 4.791385 6.240090 7.755352 6.040026 8.449913 7.085853 8.192763 5.720410 3.889010 4.374974 7.246337 9.271139 8.448097 9.393312 2.070678 7.870219 7.610651 6.168569 5.527023 6.901158 8.115786 5.396326 3.834768 6.435361 6.769433 8.090860 8.270351 6.382850 5.011114 8.323614 9.537329 5.848296 6.479352 6.609650 10.164233 8.786821 10.356788 1.775921 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H24N6</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="-3.511598"
                                 y3="-0.260918"
                                 z3="-0.613878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.796355"
                                 y3="-0.664707"
                                 z3="0.955809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.49012"
                                 y3="-0.332998"
                                 z3="0.608558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.387944"
                                 y3="1.778858"
                                 z3="-0.226785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.288285"
                                 y3="1.732893"
                                 z3="1.029058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.186853"
                                 y3="3.738552"
                                 z3="0.217633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.193686"
                                 y3="-1.397732"
                                 z3="-0.561073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.965272"
                                 y3="0.128978"
                                 z3="-0.680916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.01624"
                                 y3="-2.069256"
                                 z3="0.185738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.596964"
                                 y3="0.435792"
                                 z3="-1.33445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.666119"
                                 y3="-1.726031"
                                 z3="-0.485307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.543031"
                                 y3="-1.903144"
                                 z3="1.277771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.694805"
                                 y3="0.505588"
                                 z3="0.845145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.448914"
                                 y3="-2.27228"
                                 z3="0.087604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.922484"
                                 y3="0.231056"
                                 z3="-0.012752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.302276"
                                 y3="-1.092924"
                                 z3="-0.358958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.633867"
                                 y3="-0.40927"
                                 z3="1.841375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.444049"
                                 y3="0.411258"
                                 z3="-0.069003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.447099"
                                 y3="0.376605"
                                 z3="1.118414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.719742"
                                 y3="1.319202"
                                 z3="-0.447393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.472829"
                                 y3="-1.296733"
                                 z3="-1.133191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.881433"
                                 y3="1.109211"
                                 z3="-1.219713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.261324"
                                 y3="-0.209463"
                                 z3="-1.565658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.298147"
                                 y3="2.376037"
                                 z3="0.33694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.148994"
                                 y3="-1.605212"
                                 z3="-0.043036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.277775"
                                 y3="-1.83531"
                                 z3="-1.578046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.767094"
                                 y3="0.597014"
                                 z3="-1.283849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.994641"
                                 y3="0.591435"
                                 z3="0.325094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.993502"
                                 y3="-1.72319"
                                 z3="1.23752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.142433"
                                 y3="-3.16882"
                                 z3="0.201701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.603136"
                                 y3="0.084761"
                                 z3="-2.388662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.37056"
                                 y3="1.512349"
                                 z3="-1.326764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.809429"
                                 y3="-2.103635"
                                 z3="0.092344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.63227"
                                 y3="-2.17435"
                                 z3="-1.501431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.815518"
                                 y3="-2.714104"
                                 z3="1.461508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.163654"
                                 y3="-1.787923"
                                 z3="2.204653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.0383"
                                 y3="0.834895"
                                 z3="1.864811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.117216"
                                 y3="1.351906"
                                 z3="0.433478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.802212"
                                 y3="-2.594086"
                                 z3="-0.752226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.093747"
                                 y3="-3.132531"
                                 z3="0.354065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.925868"
                                 y3="0.146174"
                                 z3="2.766054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.195136"
                                 y3="-1.378327"
                                 z3="2.129972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.422558"
                                 y3="2.341189"
                                 z3="-0.178691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.766251"
                                 y3="-2.321187"
                                 z3="-1.396488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.484568"
                                 y3="1.962481"
                                 z3="-1.550176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.163004"
                                 y3="-0.385735"
                                 z3="-2.163208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.385196"
                                 y3="4.202732"
                                 z3="0.636113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.90266"
                                 y3="4.256342"
                                 z3="-0.284932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2327999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4834474 0.1001776 0.0911985</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= 18528 NPrTT= 94104 LenC2= 15128 LenP2D= 46436.</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= 288 RedAO= T EigKep= 6.47D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 268 268 269 269 269 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.08190155040</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.18401175736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102110206958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.45746988664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273458129278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.46300804422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005538157583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47271041072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009702366494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47459187631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001881465595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47468966128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097784968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47470452228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014860997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450469666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000199825621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450496002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450523499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450544164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450547410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450547521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450547563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.47450547566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1027.47450548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.022402820042e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.338710711837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.314757614719e+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=878306590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271414 IEndB=      271414 NGot=   939524096 MDV=    73286147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286147 LenY=    73202762</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=  41616 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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523324 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=878049344.</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= 41616 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.45D+02 9.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.36D+02 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 3.36D-01 4.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.55D-04 8.71D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.65D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.46D-12 9.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 9.79D-16 2.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 670 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 239.70 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">301.186 20.263 251.068 -2.863 0.041 166.846</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.736 46.636 497.585 2.078 12.017 298.176</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">PT5179.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 17:45:33 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-14.02593 -14.01613 -13.98705 -13.98348 -13.98238 -13.98162 -10.00293 -9.99712 -9.96517 -9.92417 -9.92221 -9.91374 -9.91228 -9.90701 -9.89983 -9.89930 -9.89668 -9.89629 -9.89553 -9.89256 -9.89223 -9.89074 -9.89044 -9.88832 -0.93695 -0.88037 -0.84935 -0.83308 -0.80222 -0.77905 -0.76440 -0.72217 -0.70071 -0.68862 -0.68252 -0.65369 -0.64058 -0.62528 -0.59031 -0.57317 -0.56381 -0.55477 -0.53812 -0.52866 -0.51648 -0.50111 -0.48089 -0.47635 -0.45311 -0.44481 -0.44100 -0.42381 -0.41325 -0.40911 -0.40496 -0.40338 -0.39789 -0.38428 -0.38284 -0.37474 -0.36840 -0.36662 -0.36396 -0.35213 -0.35022 -0.34078 -0.33370 -0.32791 -0.31964 -0.31842 -0.30879 -0.30801 -0.29911 -0.29196 -0.29090 -0.28228 -0.28201 -0.27830 -0.27437 -0.26763 -0.20935 -0.20852 -0.20291 -0.19940 -0.19743 -0.18665 -0.15301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.04997 -0.02814 -0.02559 -0.01904 0.06954 0.07772 0.09255 0.09437 0.09659 0.10310 0.10500 0.10618 0.11060 0.11266 0.11479 0.11609 0.11841 0.12305 0.13114 0.14002 0.14502 0.14665 0.14881 0.15152 0.16075 0.16533 0.16966 0.17322 0.17409 0.17707 0.18288 0.18420 0.18765 0.19280 0.19617 0.19826 0.20555 0.20730 0.21463 0.21593 0.21901 0.22221 0.22575 0.22968 0.23425 0.23873 0.25143 0.25523 0.26025 0.26826 0.27707 0.28099 0.28356 0.28633 0.28949 0.29297 0.30063 0.31092 0.31196 0.32036 0.32466 0.33039 0.33368 0.33388 0.33722 0.33961 0.35442 0.35625 0.35977 0.36414 0.36977 0.37558 0.38056 0.38439 0.39405 0.39649 0.40470 0.40577 0.41064 0.41288 0.41578 0.42076 0.42476 0.42574 0.43529 0.44059 0.44504 0.44743 0.45574 0.46018 0.46511 0.46983 0.47409 0.47971 0.49216 0.50611 0.51519 0.52209 0.53235 0.53636 0.54260 0.55173 0.55864 0.56636 0.58210 0.59465 0.60202 0.63107 0.63859 0.65243 0.66091 0.67409 0.68145 0.69100 0.71042 0.72550 0.74325 0.74767 0.76265 0.76958 0.77291 0.78451 0.79935 0.81098 0.83370 0.84194 0.86305 0.86659 0.87862 0.88718 0.89400 0.91650 0.92862 0.93775 0.93897 0.95166 0.95365 0.96468 0.98234 0.99603 1.00635 1.01587 1.03257 1.04016 1.04205 1.05747 1.06940 1.08336 1.10420 1.11107 1.12559 1.12975 1.14514 1.14920 1.15655 1.16969 1.18835 1.19373 1.20487 1.21912 1.22903 1.23912 1.24630 1.26044 1.30554 1.32190 1.33914 1.37149 1.40199 1.42994 1.44770 1.45424 1.47358 1.49809 1.51562 1.53216 1.61907 22.34090 22.43744 22.46512 22.48152 22.50302 22.54890 22.57876 22.58340 22.59338 22.60789 22.63827 22.66119 22.66554 22.67324 22.68517 22.72211 22.72501 22.80660 31.45627 31.49935 31.52945 31.55859 31.56751 31.58493</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.118535 -0.101908 -0.113976 -0.135823 -0.120244 -0.586759 -0.402540 -0.377098 -0.376521 -0.395436 -0.398430 -0.373899 -0.482754 -0.533298 0.272958 0.267065 -0.433194 0.131008 0.093971 -0.384645 -0.393533 -0.250244 -0.247168 0.010159 0.219785 0.190074 0.199775 0.209003 0.209218 0.200701 0.203567 0.268379 0.275776 0.202510 0.214495 0.183657 0.186223 0.270529 0.234736 0.204707 0.191611 0.221609 0.229514 0.229476 0.223071 0.223101 0.331749 0.327577</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.118535 -0.101908 -0.113976 -0.135823 -0.120244 0.072567 0.007319 0.031680 0.033398 0.076510 0.079856 0.024254 -0.026001 -0.093855 0.272958 0.267065 -0.019973 0.131008 0.093971 -0.155131 -0.164056 -0.027173 -0.024067 0.010159</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.11031578e+00 2.14585316e-01 -5.79163182e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.01185539e+02 2.02627480e+01 2.51067751e+02 -2.86320369e+00 4.12159887e-02 1.66846031e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.1774 -6.1038 -2.9568 -0.0007 -0.0005 -0.0003 6.0334 21.4830 28.6242</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">1.5859 21.3063 28.5217 37.9225 52.5096 85.3465 111.5213 137.9451 154.0433 175.6836 180.3275 199.1586 230.7281 239.7399 252.4944 258.7534 287.0404 326.8160 344.2216 382.6656 388.8229 391.2903 412.2411 427.4961 437.5370 462.8433 475.8820 489.7936 503.2593 534.3121 546.8897 570.6467 574.9159 586.6321 610.4026 641.7979 709.2402 712.5831 715.2943 732.3211 748.7239 790.1557 802.8661 805.2200 816.5925 843.7372 848.5476 854.6001 865.4752 897.7869 901.7540 926.5766 933.7018 937.8038 949.6360 978.3145 981.8814 988.0517 991.4725 1007.5979 1032.0426 1039.0856 1052.0043 1057.7856 1085.1932 1093.1600 1104.3664 1126.3161 1129.9739 1138.0707 1152.9047 1164.8169 1171.6348 1188.9089 1199.7059 1206.3044 1230.7406 1233.2040 1241.4550 1251.4371 1257.5524 1268.5957 1273.8304 1286.0490 1299.1670 1322.8802 1326.3638 1334.6769 1340.3869 1341.4524 1344.7077 1352.7519 1360.4844 1368.3887 1388.7995 1394.2195 1431.3262 1440.0550 1442.7600 1448.6031 1454.5112 1461.1076 1463.5401 1466.4991 1468.1652 1470.0278 1476.2765 1479.5592 1491.5600 1523.7707 1547.1057 1594.8357 1612.8541 1616.3552 2794.0801 2841.0741 2881.9789 2951.3198 2955.4083 2967.1975 2977.6117 2984.7223 2986.2491 3031.5899 3034.7988 3035.0779 3040.1459 3045.4520 3054.2635 3074.4322 3098.3010 3099.5704 3108.3833 3112.8954 3133.2966 3155.9593 3555.9225 3716.7813</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.9110 3.7728 4.1981 4.0501 3.7035 4.5703 3.3633 2.8523 6.3933 3.2531 4.7044 8.0402 3.0912 2.6187 2.3544 2.4333 2.5736 2.5157 3.6631 2.6422 2.5692 2.2244 4.1958 2.5782 2.8620 3.0741 1.2889 2.2571 3.6278 3.4716 1.0830 4.2707 4.9794 3.7531 3.6579 3.2956 4.5022 4.9585 6.0686 4.3601 1.3399 3.5242 1.4981 3.6691 4.9909 3.5482 1.4334 3.4942 1.3418 2.7132 9.3026 2.4086 1.9944 1.5247 1.3090 2.7520 1.3379 2.0835 2.3398 2.3768 2.6460 2.0901 2.2977 2.2388 1.5786 2.3289 2.1265 2.2094 1.8112 2.4225 1.2725 2.3324 1.0605 1.1290 1.8584 1.8439 1.8625 2.3857 2.3728 1.3285 1.6818 1.4998 1.2154 1.5972 1.5111 1.3788 1.2622 1.3728 1.7140 1.4675 1.4417 1.7350 1.4508 2.2955 3.6429 2.0659 4.2590 1.3390 1.7294 1.1075 1.1004 1.0914 1.1091 1.2053 3.0402 1.2009 1.1087 1.1153 2.3491 3.5529 3.7450 6.7819 1.8976 6.2519 1.0713 1.0711 1.0696 1.0699 1.0703 1.0635 1.0598 1.0610 1.0613 1.0982 1.0854 1.0962 1.0909 1.1026 1.1033 1.0893 1.0920 1.0932 1.0860 1.0892 1.0929 1.1005 1.0441 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0000 0.0010 0.0020 0.0034 0.0060 0.0196 0.0246 0.0320 0.0894 0.0592 0.0901 0.1879 0.0970 0.0887 0.0884 0.0960 0.1249 0.1583 0.2557 0.2280 0.2289 0.2007 0.4201 0.2776 0.3228 0.3880 0.1720 0.3190 0.5413 0.5839 0.1908 0.8194 0.9697 0.7610 0.8030 0.7998 1.3343 1.4835 1.8294 1.3777 0.4425 1.2964 0.5689 1.4017 1.9608 1.4883 0.6081 1.5036 0.5922 1.2885 4.4569 1.2183 1.0244 0.7900 0.6955 1.5519 0.7600 1.1984 1.3552 1.4217 1.6605 1.3296 1.4982 1.4759 1.0953 1.6397 1.5281 1.6514 1.3626 1.8486 0.9965 1.8646 0.8578 0.9403 1.5760 1.5809 1.6622 2.1376 2.1547 1.2258 1.5671 1.4221 1.1620 1.5564 1.5027 1.4216 1.3083 1.4408 1.8144 1.5558 1.5359 1.8707 1.5821 2.5325 4.1398 2.3660 5.1409 1.6360 2.1210 1.3693 1.3716 1.3727 1.3997 1.5273 3.8610 1.5289 1.4236 1.4385 3.0791 4.8605 5.2813 10.1633 2.9083 9.6236 4.9277 5.0939 5.2341 5.4908 5.5078 5.5169 5.5364 5.5689 5.5762 5.9468 5.8899 5.9494 5.9403 6.0252 6.0637 6.0662 6.1764 6.1879 6.1823 6.2183 6.3216 6.4580 7.7783 9.0001</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1228 0.4963 0.1480 0.2583 0.1514 1.2891 0.5522 0.8074 0.9430 0.5439 5.2515 2.4365 1.5779 0.8426 6.1672 2.5221 2.7913 2.6158 7.0254 1.2564 1.6396 3.8069 2.3475 5.6987 0.3938 13.2203 271.2393 3.3107 0.8362 3.5206 0.1608 11.3566 5.1232 4.6674 4.2836 4.8192 1.4709 1.1732 0.2707 3.2144 92.8387 9.3668 0.0931 1.4099 13.0174 5.2432 29.6323 22.1114 1.9566 4.4443 20.8249 3.2484 28.3156 26.2946 6.9031 6.6188 0.1211 0.1348 8.4773 15.4052 5.3876 22.4246 0.3447 5.5360 14.6768 50.5731 10.8135 1.1150 34.3827 24.6953 0.3089 1.6083 0.5707 9.7583 4.1048 7.1971 15.1354 13.6900 5.1992 24.4661 34.7268 6.8353 12.6229 121.8223 14.1860 28.8955 1.2710 2.9139 9.8945 11.1254 0.4060 1.9620 4.1730 2.4762 1.1767 1.6767 53.8785 1.6159 17.5881 18.0348 14.3272 13.9876 57.5647 61.8501 284.3770 20.4647 13.9798 21.5480 15.5929 480.3807 876.1762 4.2667 327.3427 1.5727 70.7773 123.4796 117.4185 15.1365 91.8001 49.2453 29.3233 35.0272 30.5156 39.6461 12.8044 69.2218 32.1977 33.3262 95.5038 15.3862 5.4802 6.7090 14.3505 2.5682 32.8395 39.9956 91.3551 43.4646</array>
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               <property>
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               </property>
            </propertyList>
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                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2327999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24N6/c19-17-20-16(21-18(22-17)24-9-4-1-5-10-24)13-23-11-8-14-6-2-3-7-15(14)12-23/h2-3,6-7H,1,4-5,8-13,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,23,22,8,9,21,20,14,10,11,12,13,17,16,15,19,24,18,6,5,3,4,2,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2/rA:48NNN2N2N2NCCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s1s9;s2;s2;s12;s13;s14s15;s2;s1s3s4;s3s5s17;s15;s16;s20;s21s22;s4s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
