<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.44414"
                        y3="-0.12234"
                        z3="0.60184"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.75872"
                        y3="-1.29094"
                        z3="0.37412"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.51352"
                        y3="-1.04743"
                        z3="-0.70495"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.82927"
                        y3="-0.89703"
                        z3="0.66421"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.79193"
                        y3="-1.89386"
                        z3="-0.60419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2653"
                        y3="1.28648"
                        z3="0.32248"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.64131"
                        y3="-0.76751"
                        z3="0.17143"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.3475"
                        y3="-0.02445"
                        z3="-0.15378"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.84411"
                        y3="-2.26829"
                        z3="0.69102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35391"
                        y3="2.0802"
                        z3="1.30667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.85732"
                        y3="-0.04198"
                        z3="0.19975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69215"
                        y3="1.8659"
                        z3="-0.8870"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.66439"
                        y3="-2.13443"
                        z3="-0.1771"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.53679"
                        y3="3.44399"
                        z3="1.07477"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.05365"
                        y3="-0.67775"
                        z3="-0.11728"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.50655"
                        y3="3.2330"
                        z3="-1.09873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.87745"
                        y3="-2.75277"
                        z3="-0.48663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.10876"
                        y3="4.02473"
                        z3="-0.12392"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.07433"
                        y3="-2.0343"
                        z3="-0.46523"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.74592"
                        y3="-0.04463"
                        z3="-1.11663"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8233"
                        y3="-1.51454"
                        z3="-1.43411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.51842"
                        y3="-0.37832"
                        z3="1.37324"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.62274"
                        y3="-1.89072"
                        z3="1.11808"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.22652"
                        y3="-2.02388"
                        z3="-1.61903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.52895"
                        y3="-2.91228"
                        z3="-0.24072"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.53685"
                        y3="0.70262"
                        z3="-0.32931"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.92235"
                        y3="-0.13224"
                        z3="-1.08458"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.0078"
                        y3="0.41022"
                        z3="0.61339"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.45027"
                        y3="-2.58596"
                        z3="-0.16942"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.39871"
                        y3="-3.16296"
                        z3="1.15447"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.51801"
                        y3="-1.82249"
                        z3="1.44051"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.67566"
                        y3="1.63239"
                        z3="2.24581"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.86188"
                        y3="1.00758"
                        z3="0.48846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1694"
                        y3="1.25333"
                        z3="-1.65039"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.74957"
                        y3="-2.71954"
                        z3="-0.20169"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.01242"
                        y3="4.06036"
                        z3="1.83696"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.98544"
                        y3="-0.11309"
                        z3="-0.0903"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.8410"
                        y3="3.68329"
                        z3="-2.03269"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.88495"
                        y3="-3.80987"
                        z3="-0.75106"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.25215"
                        y3="5.08867"
                        z3="-0.29579"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.01273"
                        y3="-2.52134"
                        z3="-0.7113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</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/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-24288.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=000200455.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000200455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 6 7 5 8 9 4 5 20 21 22 23 24 25 10 12 11 13 26 27 28 29 30 31 14 32 15 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4918 1.4473 1.4264 1.5018 1.4931 1.4946 1.538 1.5365 1.1086 1.1074 1.1166 1.1118 1.1116 1.1129 1.4079 1.4074 1.4163 1.4108 1.103 1.0993 1.1016 1.0994 1.1016 1.1021 1.3954 1.0891 1.3914 1.0885 1.3958 1.0889 1.3963 1.0862 1.3991 1.0895 1.4006 1.0899 1.3985 1.0895 1.3961 1.0897 1.0872 1.0855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 4 6 5 5 8 4 4 4 5 5 20 1 1 1 3 3 22 2 2 2 3 3 24 1 1 10 1 1 11 2 2 2 26 26 27 2 2 2 29 29 30 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 7 7 8 9 9 5 20 21 20 21 21 3 22 23 22 23 23 3 24 25 24 25 25 10 12 12 11 13 13 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">114.0832 119.6124 119.0598 111.351 110.0664 110.0771 111.4478 109.5956 110.4951 110.3778 109.2326 105.5274 113.1611 108.1885 108.8219 109.6419 111.0182 105.7019 110.9274 112.9552 107.8643 109.2594 109.2036 106.4705 117.9167 121.9468 120.1363 118.8719 121.7682 119.1586 109.0012 114.9862 108.9562 108.3131 106.9339 108.3557 115.05 109.0668 108.8892 108.5126 108.1785 106.836 119.5032 120.0635 120.4292 119.973 120.1874 119.8282 119.5553 120.2512 120.1925 119.8694 120.9122 119.2168 120.5298 119.5948 119.8747 120.788 119.5202 119.6913 120.4824 119.6067 119.9105 120.8965 119.2987 119.8045 119.7911 120.0856 120.1232 119.3126 120.2405 120.4464</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">3 22 23 3 22 23 10 12 10 12 11 13 11 13 3 24 25 3 24 25 26 27 28 26 27 28 29 30 31 29 30 31 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-69.6345 52.0603 166.4506 80.3634 -157.9419 -43.5516 -67.9429 112.1977 141.8806 -37.9788 175.9906 1.1919 -35.4927 149.7086 -70.3594 52.6983 170.0863 167.2836 -69.6588 47.7293 60.7188 -61.091 177.0778 -176.9303 61.2599 -60.5713 60.7199 -61.4452 -177.6865 -62.3866 175.4482 59.2069 -177.9147 61.2102 -55.2111 59.6076 -61.2675 -177.6888 -56.2685 -177.1436 66.4351 -57.7898 177.0458 60.9594 64.237 -60.9274 -177.0138 179.8343 54.6699 -61.4165 -179.6739 -0.4129 0.1882 179.4492 179.3657 -0.2734 -0.4907 179.8702 -175.1055 3.6607 -0.1689 178.5973 174.7143 -4.8226 -0.0699 -179.6068 0.0818 179.7695 -179.1764 0.5114 0.0645 179.822 -178.7062 1.0513 0.5269 -179.7057 -179.8338 -0.0663 0.4192 -179.7794 179.964 -0.2346 -0.0478 179.8128 -179.7347 0.1259 0.2788 -179.9789 -179.4783 0.2639 -0.2598 179.8795 179.9734 0.1128 -0.5227 179.7356 179.6769 -0.0648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 63300 LenC2= 11289 LenP2D= 36146.</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= 234 RedAO= T EigKep= 7.65D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 20 out of a maximum of 222</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="117">0.00301 0.00350 0.00371 0.00445 0.00544 0.00736 0.00826 0.01057 0.01727 0.01895 0.01935 0.01965 0.02005 0.02030 0.02061 0.02091 0.02108 0.02109 0.02117 0.02125 0.02129 0.02132 0.02133 0.02139 0.02154 0.02219 0.02433 0.02596 0.03801 0.04372 0.04848 0.05012 0.05437 0.05510 0.06833 0.06900 0.07049 0.07278 0.08245 0.09412 0.09563 0.12130 0.12908 0.13788 0.15084 0.15789 0.15970 0.15985 0.15987 0.15997 0.15999 0.16000 0.16001 0.16006 0.16028 0.16045 0.16074 0.16132 0.16225 0.16373 0.17832 0.18622 0.20768 0.21697 0.21908 0.22013 0.22022 0.22838 0.23079 0.23283 0.24469 0.24888 0.25585 0.28838 0.29079 0.30727 0.31819 0.32113 0.32322 0.32529 0.32738 0.32751 0.32961 0.33200 0.33335 0.33484 0.33510 0.33635 0.33678 0.33885 0.34014 0.34404 0.34836 0.34854 0.34872 0.34905 0.34911 0.34974 0.35134 0.35271 0.35552 0.35750 0.40035 0.40364 0.40890 0.41360 0.42928 0.43770 0.44329 0.45007 0.45492 0.45734 0.46001 0.46556 0.49458 0.49789 0.55199</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.63100906D-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">0.00079832 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.80471 2.68951 2.70239 2.81051 2.79546 2.79431 2.92455 2.91865 2.08894 2.09354 2.09002 2.08517 2.11656 2.09444 2.69847 2.69960 2.69247 2.69015 2.08386 2.11662 2.08765 2.11598 2.08719 2.08812 2.66771 2.06774 2.66314 2.06834 2.66071 2.06710 2.66760 2.06989 2.66930 2.07216 2.67572 2.07150 2.67515 2.07186 2.67080 2.07151 2.06921 2.06952 2.07879 2.06464 2.13954 1.96665 1.96052 1.94310 1.94175 1.90866 1.92577 1.92460 1.90432 1.85691 1.99625 1.91900 1.87855 1.88589 1.92200 1.85738 1.96605 1.94376 1.87729 1.91237 1.90002 1.86053 2.11383 2.11208 2.05630 2.11465 2.10152 2.06582 1.92908 1.96791 1.91151 1.88669 1.87983 1.88625 1.97844 1.91699 1.91299 1.88685 1.88113 1.88486 2.10516 2.10542 2.07260 2.10433 2.08379 2.09486 2.11003 2.08813 2.08486 2.10648 2.08898 2.08747 2.11504 2.07441 2.09373 2.10817 2.08057 2.09427 2.11161 2.07668 2.09481 2.10567 2.08251 2.09491 2.06778 2.10802 2.10733 2.07582 2.10324 2.10412 -1.23457 0.89064 2.90696 1.92892 -2.22905 -0.21273 -0.33024 2.76282 2.78847 -0.40166 2.40676 -0.68124 -0.71213 2.48306 -1.31619 0.84055 2.87320 2.75536 -1.37108 0.66157 1.00347 -1.11039 3.07188 -3.05882 1.11051 -0.99041 1.11626 -0.99635 -3.06451 -1.10797 3.06261 0.99445 2.88031 0.73705 -1.28497 0.75011 -1.39315 2.86801 -1.28663 2.85329 0.83127 -1.16471 2.94440 0.91591 0.95623 -1.21784 3.03685 2.98974 0.81566 -1.21283 3.12334 -0.02055 0.02878 -3.11510 -3.12458 -0.00240 -0.02997 3.09221 -3.09840 0.02100 -0.00933 3.11007 3.08757 -0.07821 -0.00191 3.11550 -0.00802 3.13107 3.13582 -0.00827 0.01147 3.13290 -3.10779 0.01364 0.01033 3.13824 -3.11189 0.01602 0.01123 3.13767 -3.10620 0.02024 -0.01229 3.14018 3.13182 0.00111 -0.00214 3.13623 -3.12341 0.01495 0.01116 -3.14131 -3.11661 0.01411 -0.00916 3.13566 -3.13549 0.00933</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">0.000023 0.000006 0.003499 0.000798</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">-3.422560e-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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 6 7 5 8 9 4 5 20 21 22 23 24 25 10 12 11 13 26 27 28 29 30 31 14 32 15 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4842 1.4232 1.43 1.4873 1.4793 1.4787 1.5476 1.5445 1.1054 1.1079 1.106 1.1034 1.12 1.1083 1.428 1.4286 1.4248 1.4236 1.1027 1.1201 1.1047 1.1197 1.1045 1.105 1.4117 1.0942 1.4093 1.0945 1.408 1.0939 1.4116 1.0953 1.4125 1.0965 1.4159 1.0962 1.4156 1.0964 1.4133 1.0962 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 4 6 5 5 8 4 4 4 5 5 20 1 1 1 3 3 22 2 2 2 3 3 24 1 1 10 1 1 11 2 2 2 26 26 27 2 2 2 29 29 30 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 7 7 8 9 9 5 20 21 20 21 21 3 22 23 22 23 23 3 24 25 24 25 25 10 12 12 11 13 13 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.1058 118.2952 122.5865 112.681 112.3295 111.3313 111.2541 109.3584 110.3386 110.2713 109.1093 106.3933 114.3768 109.9505 107.6332 108.0538 110.1226 106.42 112.6466 111.369 107.5609 109.5705 108.8632 106.6004 121.1134 121.0133 117.8173 121.1603 120.4081 118.3625 110.5281 112.7527 109.5217 108.0995 107.7063 108.0742 113.3563 109.8353 109.6065 108.1085 107.781 107.9943 120.6167 120.6318 118.7514 120.569 119.3922 120.0266 120.896 119.6409 119.4538 120.6926 119.6897 119.6034 121.1828 118.8551 119.962 120.7891 119.2078 119.993 120.9865 118.9851 120.0237 120.6459 119.3191 120.0293 118.4753 120.7809 120.7409 118.9357 120.5067 120.5574</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">3 22 23 3 22 23 10 12 10 12 11 13 11 13 3 24 25 3 24 25 26 27 28 26 27 28 29 30 31 29 30 31 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-70.7356 51.0301 166.5567 110.5189 -127.7153 -12.1888 -18.9211 158.2978 159.7678 -23.0133 137.8972 -39.0322 -40.8019 142.2687 -75.4123 48.16 164.6221 157.8708 -78.5569 37.9052 57.4949 -63.6205 176.0056 -175.2573 63.6274 -56.7465 63.9568 -57.0864 -175.5834 -63.482 175.4748 56.9778 165.0297 42.23 -73.6236 42.9779 -79.8218 164.3247 -73.7187 163.4816 47.6281 -66.733 168.7019 52.4779 54.788 -69.7771 173.9989 171.2992 46.7341 -69.4898 178.9542 -1.1771 1.6491 -178.4822 -179.0253 -0.1375 -1.7174 177.1704 -177.5252 1.2032 -0.5347 178.1937 176.9045 -4.4811 -0.1095 178.5049 -0.4595 179.3974 179.6694 -0.4737 0.6573 179.502 -178.0631 0.7817 0.5916 179.8077 -178.2982 0.9178 0.6435 179.7753 -177.9721 1.1597 -0.7044 179.9188 179.4402 0.0635 -0.1226 179.6926 -178.9584 0.8569 0.6391 -179.9838 -178.5688 0.8082 -0.5246 179.6603 -179.6501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.444139"
                                 y3="-0.122339"
                                 z3="0.601839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.758718"
                                 y3="-1.29094"
                                 z3="0.37412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.513515"
                                 y3="-1.047433"
                                 z3="-0.704953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.829267"
                                 y3="-0.897029"
                                 z3="0.664209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.791931"
                                 y3="-1.893859"
                                 z3="-0.604193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.265304"
                                 y3="1.286483"
                                 z3="0.32248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.641311"
                                 y3="-0.767514"
                                 z3="0.171432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.347497"
                                 y3="-0.02445"
                                 z3="-0.153777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.844106"
                                 y3="-2.268294"
                                 z3="0.691019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.353913"
                                 y3="2.080201"
                                 z3="1.306673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.857318"
                                 y3="-0.041976"
                                 z3="0.19975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.692152"
                                 y3="1.865895"
                                 z3="-0.886996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.664386"
                                 y3="-2.134425"
                                 z3="-0.177096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.536791"
                                 y3="3.443989"
                                 z3="1.074774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.05365"
                                 y3="-0.677749"
                                 z3="-0.117284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.506547"
                                 y3="3.232997"
                                 z3="-1.098734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.877454"
                                 y3="-2.752768"
                                 z3="-0.48663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.108758"
                                 y3="4.024733"
                                 z3="-0.123924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.074332"
                                 y3="-2.034302"
                                 z3="-0.465226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.745922"
                                 y3="-0.044633"
                                 z3="-1.11663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.823297"
                                 y3="-1.514541"
                                 z3="-1.434111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.518418"
                                 y3="-0.378317"
                                 z3="1.373239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.622737"
                                 y3="-1.890724"
                                 z3="1.118085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.226517"
                                 y3="-2.023885"
                                 z3="-1.619032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.528953"
                                 y3="-2.912279"
                                 z3="-0.240718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.536852"
                                 y3="0.702622"
                                 z3="-0.329311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.922348"
                                 y3="-0.132242"
                                 z3="-1.084579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.007803"
                                 y3="0.410219"
                                 z3="0.613387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.450268"
                                 y3="-2.585956"
                                 z3="-0.16942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.398714"
                                 y3="-3.162958"
                                 z3="1.154472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.518009"
                                 y3="-1.822488"
                                 z3="1.440507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.675657"
                                 y3="1.632386"
                                 z3="2.245815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.861878"
                                 y3="1.007575"
                                 z3="0.488456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.169402"
                                 y3="1.253326"
                                 z3="-1.65039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.749567"
                                 y3="-2.719543"
                                 z3="-0.201685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.012421"
                                 y3="4.06036"
                                 z3="1.836962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.98544"
                                 y3="-0.113091"
                                 z3="-0.090297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.841003"
                                 y3="3.683285"
                                 z3="-2.032695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.884951"
                                 y3="-3.809874"
                                 z3="-0.751056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.252146"
                                 y3="5.088672"
                                 z3="-0.295785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.012728"
                                 y3="-2.521337"
                                 z3="-0.711296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4272749 0.2699989 0.1793604</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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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.0773 24.5472 -4.8507 -6.1655 -5.7667 -8.3379 -3.8039 19.5170 -8.0751 3.5315</array>
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                  </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="-0.454129"
                                 y3="-0.229582"
                                 z3="0.064595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.775114"
                                 y3="-1.045094"
                                 z3="0.541945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.691683"
                                 y3="-1.239419"
                                 z3="-0.867973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.691401"
                                 y3="-1.141132"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.019529"
                                 y3="-1.889601"
                                 z3="-0.421301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.225465"
                                 y3="1.174628"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.754333"
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                                 z3="-0.096074">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="4.442798"
                                 y3="0.103705"
                                 z3="-0.108258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.728396"
                                 y3="-1.833052"
                                 z3="1.352427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.952032"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.900111"
                                 y3="-0.213841"
                                 z3="0.512424">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.138352"
                                 y3="2.051092"
                                 z3="-0.63676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.921765"
                                 y3="-2.018027"
                                 z3="-0.818521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.178788"
                                 y3="3.138349"
                                 z3="0.533107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.167402"
                                 y3="-0.817832"
                                 z3="0.389045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.899232"
                                 y3="3.437565"
                                 z3="-0.690949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.192515"
                                 y3="-2.623357"
                                 z3="-0.925674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.257911"
                                 y3="4.001158"
                                 z3="-0.101553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.326844"
                                 y3="-2.027735"
                                 z3="-0.328993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.878126"
                                 y3="-0.229024"
                                 z3="-1.275761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.256381"
                                 y3="-1.834803"
                                 z3="-1.694633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.249048"
                                 y3="-0.814324"
                                 z3="1.206293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.281066"
                                 y3="-2.138398"
                                 z3="0.542561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.638624"
                                 y3="-2.135102"
                                 z3="-1.321815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.796104"
                                 y3="-2.851845"
                                 z3="0.081261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.706095"
                                 y3="0.729298"
                                 z3="-0.639217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.226926"
                                 y3="-0.210502"
                                 z3="-0.843759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.926263"
                                 y3="0.733053"
                                 z3="0.660264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.541561"
                                 y3="-2.306576"
                                 z3="0.745524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.190549"
                                 y3="-2.63401"
                                 z3="1.890096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.205749"
                                 y3="-1.17846"
                                 z3="2.103853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.69444"
                                 y3="1.11436"
                                 z3="1.093211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.785608"
                                 y3="0.704449"
                                 z3="1.096896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.026337"
                                 y3="1.638945"
                                 z3="-1.124768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.060249"
                                 y3="-2.476755"
                                 z3="-1.315643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.087838"
                                 y3="3.547798"
                                 z3="0.98959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.032416"
                                 y3="-0.349869"
                                 z3="0.873186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.619038"
                                 y3="4.080927"
                                 z3="-1.210575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.296404"
                                 y3="-3.557047"
                                 z3="-1.490545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.439742"
                                 y3="5.080023"
                                 z3="-0.145856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.312969"
                                 y3="-2.495728"
                                 z3="-0.417725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.179589 9.520672 9.201811 8.266511 9.532260 7.307966 5.011598 5.361454 2.489581 9.253105 4.345912 7.824998 0.000000 5.388432 7.008197 6.482604 6.242823 7.436856 3.965368 6.278933 6.386674 8.272122 3.453481 6.293882 3.450477 7.510760 2.185698 7.503105 2.188069 8.552395 1.094977 8.560029 5.615302 7.133052 6.101361 7.252909 7.979584 8.277593 5.462717 7.168951 6.298797 9.021362 8.815892 8.181969 4.340050 5.576106 4.345208 7.792514 2.520549 7.776033 2.523964 9.506101 0.000000 5.382971 9.253030 7.130651 6.198006 8.354516 6.288967 3.953869 10.100882 10.217710 7.633817 3.448778 6.176486 3.448058 8.648110 2.185986 7.399979 2.184177 8.564123 1.095141 7.588546 6.724856 6.965962 5.687096 9.004358 8.132213 9.580886 10.793200 10.790226 10.918322 9.780696 10.896650 8.026173 4.350030 5.328919 4.346521 9.657985 2.519895 7.584599 2.518705 9.516281 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4591069 0.2504087 0.1727731</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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 63300 LenC2= 11239 LenP2D= 35925.</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= 234 RedAO= T EigKep= 7.74D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41.</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">-769.084714452330</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.188696020341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103981568011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.357388712881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168692692540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.937453062475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.419935650407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.366371716976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428918654501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415358105637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048986388661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415694235207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000336129569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415736553444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042318237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415738879883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002326439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415812524033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073644150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415812837971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415812931507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415813173634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415813191868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415813192964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415813193126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.415813193143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-769.415813193</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.658034969641e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.555771309017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636025037838e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 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">9.65260261e-01 4.19666879e-03 -3.97391433e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002384772 -0.000813629 -0.011061254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010683175 -0.007681189 -0.013298378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146049 -0.000095820 -0.004634470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299122 0.003388023 0.012949640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308545 0.001296667 0.008510797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003496201 -0.015258898 0.010683761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014417277 0.009323219 0.008250358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011020211 0.002111828 0.013698459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009567042 0.006469346 0.012913652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001928542 -0.002622650 0.001859978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000498674 0.004225247 0.001476924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066769 -0.004472238 -0.003363897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004812604 -0.002332611 0.000715548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006642474 0.006432300 0.007339554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008473054 0.005478094 -0.000995578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003295670 0.004289648 -0.009059407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338138 -0.009875598 -0.002489713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373538 0.011068774 -0.001388010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009471443 -0.005308530 -0.002556833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641430 -0.001251626 0.001041299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033513 -0.001221808 0.000729711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004008261 -0.004483267 -0.006854249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034562 0.003469484 -0.001906816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004505295 0.000353448 -0.003342831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001306292 0.002829938 0.000472535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000728086 0.001074620 -0.000651870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004972845 -0.004272501 -0.009383608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001837834 0.000100586 0.001450355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004466133 -0.001624169 -0.010087598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277609 -0.002353694 -0.000286366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001930876 0.001416543 0.000681349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110875 -0.002543503 0.003260393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665180 0.003000410 0.001456821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001725110 -0.002894256 -0.001900481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003763820 -0.002248860 -0.000345409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001767187 0.002693648 0.003153100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003572353 0.002533227 0.000507135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001107607 0.001777066 -0.004043162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080660 -0.004426465 -0.001223800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582107 0.005640517 -0.000830156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005715029 -0.003191317 -0.001447482</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015258898</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005374038</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">-769.424078185179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089255816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011070637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089172377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089330493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089334424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089336400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089336542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089336546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424089336548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-769.424089337</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">7.652822738943e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.534124123308e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625447903785e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 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="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-14.019967 -13.993212 -9.942515 -9.939440 -9.923529 -9.922284 -9.912535 -9.909877 -9.903252 -9.902149 -9.900152 -9.898021 -9.897491 -9.896374 -9.896049 -9.894056 -9.890770 -9.890710 -9.889264 -0.867802 -0.836656 -0.769065 -0.754464 -0.706605 -0.678816 -0.671514 -0.663312 -0.649833 -0.636856 -0.613396 -0.567509 -0.557013 -0.540994 -0.531611 -0.514935 -0.505068 -0.478049 -0.455599 -0.433700 -0.430734 -0.421886 -0.415851 -0.403639 -0.397506 -0.391794 -0.386869 -0.374534 -0.372003 -0.367582 -0.363351 -0.358643 -0.344015 -0.341031 -0.325826 -0.323549 -0.319014 -0.317666 -0.311993 -0.306032 -0.302445 -0.295447 -0.292916 -0.285707 -0.256369 -0.222901 -0.220633 -0.214632 -0.167512 -0.153784 -0.038889 -0.035215 -0.024041 -0.005851 0.064641 0.086395 0.090549 0.092479 0.096683 0.103429 0.105508 0.112878 0.116873 0.122678 0.127887 0.130653 0.135540 0.141843 0.143436 0.145342 0.149614 0.151776 0.156844 0.163275 0.166610 0.171378 0.175674 0.187297 0.189641 0.192805 0.200412 0.210936 0.212192 0.218846 0.229440 0.234412 0.236996 0.247070 0.247781 0.257128 0.266518 0.267373 0.272914 0.278600 0.288170 0.295723 0.300658 0.305756 0.319262 0.320893 0.326759 0.331553 0.343691 0.348861 0.350104 0.355462 0.361661 0.364704 0.368748 0.370318 0.373646 0.379759 0.383374 0.387837 0.393327 0.396763 0.405545 0.407075 0.413930 0.417307 0.422610 0.430023 0.432908 0.443298 0.445263 0.454693 0.459728 0.465316 0.478711 0.483913 0.499246 0.503148 0.523548 0.529372 0.547556 0.559333 0.574747 0.587967 0.608853 0.620055 0.626717 0.630205 0.644249 0.651712 0.655070 0.662012 0.666167 0.695007 0.703957 0.723999 0.730541 0.751352 0.788236 0.829700 0.869076 0.893994 0.905624 0.908083 0.918650 0.923318 0.931896 0.945704 0.946251 0.968472 0.982257 0.999773 1.006442 1.018851 1.021383 1.037774 1.048722 1.060168 1.076766 1.087010 1.106724 1.123709 1.127432 1.140975 1.147324 1.151485 1.161440 1.187715 1.206928 1.234593 1.250559 1.260487 1.303868 1.312046 1.335806 1.345063 1.400472 1.438524 1.487334 1.501695 1.542458 1.629864 22.297792 22.352843 22.501361 22.549345 22.559942 22.563980 22.569916 22.575589 22.594599 22.622579 22.640841 22.651051 22.671216 22.690147 22.703203 22.778465 22.789403 31.521061 31.600030</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">22.046085 22.050433 15.956866 15.957093 15.957924 15.958806 15.957832 15.957600 15.955917 15.956035 15.954560 15.954544 15.956244 15.955851 15.956006 15.956920 15.954254 15.954571 15.956158 1.806454 1.744738 1.508108 1.520459 1.452270 1.632391 1.584133 1.614680 1.629512 1.417628 1.578629 1.451364 1.540296 1.456973 1.481729 1.446542 1.387601 1.161596 1.107811 1.123876 1.204507 1.317052 1.176956 1.140905 1.314260 1.240538 1.226059 1.332040 1.206619 1.209547 1.193731 1.197004 1.057964 1.249137 1.186898 1.184781 1.150160 1.167494 1.257882 1.371204 1.333539 1.280805 1.275448 1.394356 1.289074 1.140799 1.179098 1.140459 1.619521 1.602815 1.400482 1.369979 1.405349 1.583032 1.205389 1.102032 1.328643 1.460056 1.212529 1.341745 1.361449 1.298361 1.224765 1.401903 1.388037 1.265014 1.198577 1.240319 1.316527 1.166286 1.285337 1.114305 1.193433 1.299516 1.347112 1.291830 1.379520 1.474349 1.458260 1.182435 1.400308 1.422229 1.117413 1.230315 1.313904 1.359347 1.424731 1.299556 1.288206 1.293676 1.426095 1.301768 1.264332 1.468137 1.530291 1.573894 1.420811 1.285567 1.721003 1.371585 1.555486 1.643948 1.503774 1.694952 1.417224 1.646609 1.797992 1.982119 1.700427 2.078019 1.596316 2.006379 1.825372 1.912214 1.585565 1.771789 1.702977 1.712341 1.656555 1.867898 2.083898 1.738066 1.951146 1.958636 2.037647 1.954522 2.203103 2.041627 1.793112 2.039210 2.022273 2.048191 1.963444 2.310714 1.915838 1.929476 1.833050 2.002230 2.118795 2.248006 2.791732 3.147136 2.285196 2.057289 2.222310 1.814528 2.049146 2.197527 2.108346 2.759015 2.920591 2.413996 2.414756 2.722316 2.481690 2.696418 2.866728 2.847525 2.920704 2.920085 2.931092 2.927337 2.929061 2.850814 2.895057 2.884329 2.888544 2.791523 2.926688 2.837406 2.883933 2.930954 2.806164 2.694421 2.765749 2.735087 2.618385 2.609208 2.705721 2.713470 2.731299 2.620866 2.604850 2.673015 2.681409 2.607654 2.721398 2.781730 2.784564 2.719105 2.786446 3.407543 3.387912 2.903744 3.332367 4.097856 57.408340 57.409235 57.397556 57.402148 57.406571 57.406401 57.407850 57.406801 57.397669 57.399932 57.392159 57.390299 57.384729 57.391944 57.398538 57.381256 57.381434 80.072621 80.069504</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.652822738943D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7184S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 05:12:06 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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.251661 -0.104830 -0.441094 -0.431378 -0.356234 0.392853 0.389336 -0.635227 -0.617630 -0.411891 -0.389036 -0.365506 -0.381142 -0.215624 -0.226486 -0.227741 -0.250302 -0.258730 -0.271926 0.229620 0.234983 0.261621 0.210891 0.200098 0.204625 0.241291 0.199391 0.224962 0.197642 0.226935 0.222987 0.253448 0.264395 0.274728 0.238847 0.229272 0.225504 0.229776 0.222326 0.231788 0.229116</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.92228 -9.91254 -9.90988 -9.90325 -9.90215 -9.90015 -9.89802 -9.89749 -9.89637 -9.89605 -9.89406 -9.89077 -9.89071 -9.88926 -0.86780 -0.83666 -0.76907 -0.75446 -0.70661 -0.67882 -0.67151 -0.66331 -0.64983 -0.63686 -0.61340 -0.56751 -0.55701 -0.54099 -0.53161 -0.51493 -0.50507 -0.47805 -0.45560 -0.43370 -0.43073 -0.42189 -0.41585 -0.40364 -0.39751 -0.39179 -0.38687 -0.37453 -0.37200 -0.36758 -0.36335 -0.35864 -0.34401 -0.34103 -0.32583 -0.32355 -0.31901 -0.31767 -0.31199 -0.30603 -0.30244 -0.29545 -0.29292 -0.28571 -0.25637 -0.22290 -0.22063 -0.21463 -0.16751 -0.15378</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.03889 -0.03521 -0.02404 -0.00585 0.06464 0.08639 0.09055 0.09248 0.09668 0.10343 0.10551 0.11288 0.11687 0.12268 0.12789 0.13065 0.13554 0.14184 0.14344 0.14534 0.14961 0.15178 0.15684 0.16327 0.16661 0.17138 0.17567 0.18730 0.18964 0.19281 0.20041 0.21094 0.21219 0.21885 0.22944 0.23441 0.23700 0.24707 0.24778 0.25713 0.26652 0.26737 0.27291 0.27860 0.28817 0.29572 0.30066 0.30576 0.31926 0.32089 0.32676 0.33155 0.34369 0.34886 0.35010 0.35546 0.36166 0.36470 0.36875 0.37032 0.37365 0.37976 0.38337 0.38784 0.39333 0.39676 0.40554 0.40707 0.41393 0.41731 0.42261 0.43002 0.43291 0.44330 0.44526 0.45469 0.45973 0.46532 0.47871 0.48391 0.49925 0.50315 0.52355 0.52937 0.54756 0.55933 0.57475 0.58797 0.60885 0.62006 0.62672 0.63020 0.64425 0.65171 0.65507 0.66201 0.66617 0.69501 0.70396 0.72400 0.73054 0.75135 0.78824 0.82970 0.86908 0.89399 0.90562 0.90808 0.91865 0.92332 0.93190 0.94570 0.94625 0.96847 0.98226 0.99977 1.00644 1.01885 1.02138 1.03777 1.04872 1.06017 1.07677 1.08701 1.10672 1.12371 1.12743 1.14097 1.14732 1.15148 1.16144 1.18771 1.20693 1.23459 1.25056 1.26049 1.30387 1.31205 1.33581 1.34506 1.40047 1.43852 1.48733 1.50169 1.54246 1.62986 22.29779 22.35284 22.50136 22.54935 22.55994 22.56398 22.56992 22.57559 22.59460 22.62258 22.64084 22.65105 22.67122 22.69015 22.70320 22.77846 22.78940 31.52106 31.60003</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.252658 -0.104378 -0.423305 -0.433145 -0.338828 0.371841 0.382265 -0.626634 -0.609900 -0.376593 -0.381459 -0.383331 -0.379592 -0.238276 -0.215098 -0.222853 -0.221731 -0.274470 -0.262373 0.237242 0.210066 0.252545 0.233237 0.194855 0.199384 0.243762 0.191194 0.220741 0.189795 0.225287 0.222090 0.258889 0.269793 0.264130 0.236293 0.220865 0.224400 0.221331 0.221931 0.225279 0.227407</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">7.25604690e-01 -6.05086534e-01 -1.18606091e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8443 -1.5380 -0.3015</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4203</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.6286 -108.2924 -117.9193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0919 1.8561 2.2058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6515 0.9877 -8.6392 -2.0919 1.8561 2.2058</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.1055 23.4387 13.3329 -11.8030 -1.5126 16.7081 -6.4566 -0.4139 -10.3165 -1.3948</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4984.9361 -2727.9054 -473.7708 -23.2198 -203.2807 -42.3007 -21.3762 -211.5979 -25.8156 -1311.4322 -974.9886 -569.4456 21.4816 5.5947 -39.0128</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-769.4240893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.783E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.837E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6887106,0.7343355,-6.4230462,-1.5553127,1.3799965,1.6399237</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H22N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7256047 -0.6050865 -0.1186061</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.45412912"
                        y3="-0.22958175"
                        z3="0.06459466">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010499 -0.000007402 -0.000025571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016294 0.000012503 0.000020730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006700 0.000006268 0.000001749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016282 -0.000009362 0.000006191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012094 -0.000014870 -0.000012323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013322 -0.000000273 0.000021363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002511 0.000010623 0.000014049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014051 0.000027939 -0.000012161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014299 -0.000016877 0.000021719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009290 -0.000005443 -0.000001215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004589 0.000005528 -0.000006183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002672 0.000004973 -0.000010669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004742 -0.000006980 -0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000780 0.000010586 -0.000000575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006854 -0.000002023 -0.000003526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008341 -0.000006597 -0.000007032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008900 -0.000002947 -0.000001261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008211 0.000005372 -0.000001674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006636 0.000003409 0.000000813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002350 -0.000007146 -0.000003146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002365 0.000000410 0.000005138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001857 0.000003780 -0.000003241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004446 0.000000904 -0.000000312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003343 -0.000002542 0.000003220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003925 0.000000554 0.000006652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004258 -0.000002314 0.000008136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004960 -0.000008737 0.000001934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002025 -0.000006124 0.000002537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002222 0.000002094 -0.000004753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006012 0.000002179 0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004732 0.000005506 -0.000003794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001975 -0.000001722 0.000005471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001170 0.000002660 -0.000002505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005029 -0.000006128 0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003606 0.000000229 -0.000002209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002458 -0.000002279 -0.000001693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000545 0.000001774 -0.000002445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000066 0.000002546 -0.000003767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000737 -0.000000830 -0.000001068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001392 0.000001598 -0.000004771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002018 -0.000000839 -0.000003033</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.77511399"
                        y3="-1.04509359"
                        z3="0.54194464"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.69168284"
                        y3="-1.2394187"
                        z3="-0.86797284"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.69140099"
                        y3="-1.14113193"
                        z3="0.30882977"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.01952922"
                        y3="-1.88960112"
                        z3="-0.42130076"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22546531"
                        y3="1.17462824"
                        z3="0.02600517"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7543332"
                        y3="-0.80288092"
                        z3="-0.09607407"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.44279753"
                        y3="0.10370541"
                        z3="-0.10825849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.7283963"
                        y3="-1.83305173"
                        z3="1.35242655"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95203176"
                        y3="1.74643895"
                        z3="0.59664402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.900111"
                        y3="-0.21384147"
                        z3="0.51242444"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.13835246"
                        y3="2.05109228"
                        z3="-0.6367603"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.92176496"
                        y3="-2.0180274"
                        z3="-0.81852079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1787876"
                        y3="3.13834871"
                        z3="0.53310654"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16740158"
                        y3="-0.81783249"
                        z3="0.38904462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.89923214"
                        y3="3.43756509"
                        z3="-0.69094944"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19251457"
                        y3="-2.62335674"
                        z3="-0.925674"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.25791149"
                        y3="4.00115829"
                        z3="-0.10155323"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.32684389"
                        y3="-2.02773483"
                        z3="-0.32899263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8781264"
                        y3="-0.22902394"
                        z3="-1.27576057"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25638125"
                        y3="-1.83480304"
                        z3="-1.69463345"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.24904793"
                        y3="-0.8143242"
                        z3="1.20629309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2810658"
                        y3="-2.13839751"
                        z3="0.54256064"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.63862449"
                        y3="-2.13510243"
                        z3="-1.32181459"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.79610435"
                        y3="-2.85184484"
                        z3="0.08126097"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7060954"
                        y3="0.7292983"
                        z3="-0.63921735"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.22692646"
                        y3="-0.21050182"
                        z3="-0.84375924"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.92626308"
                        y3="0.73305332"
                        z3="0.66026424"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.54156115"
                        y3="-2.30657629"
                        z3="0.74552398"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.19054877"
                        y3="-2.63400982"
                        z3="1.89009557"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.20574898"
                        y3="-1.17845955"
                        z3="2.10385289"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.69444008"
                        y3="1.11436021"
                        z3="1.09321136"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.78560762"
                        y3="0.7044492"
                        z3="1.09689557"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02633734"
                        y3="1.63894507"
                        z3="-1.12476842"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.06024912"
                        y3="-2.47675472"
                        z3="-1.3156433"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.08783754"
                        y3="3.5477981"
                        z3="0.98959026"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.0324158"
                        y3="-0.34986936"
                        z3="0.87318616"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.61903776"
                        y3="4.08092741"
                        z3="-1.210575"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.29640437"
                        y3="-3.55704661"
                        z3="-1.49054548"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.43974221"
                        y3="5.08002301"
                        z3="-0.14585567"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.31296936"
                        y3="-2.4957278"
                        z3="-0.41772454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H22N2)]</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="-0.45413"
                        y3="-0.22958"
                        z3="0.0646"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.77511"
                        y3="-1.04509"
                        z3="0.54195"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.69168"
                        y3="-1.23942"
                        z3="-0.86797"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6914"
                        y3="-1.14113"
                        z3="0.30883"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.01953"
                        y3="-1.8896"
                        z3="-0.4213"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22547"
                        y3="1.17463"
                        z3="0.02601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.75433"
                        y3="-0.80288"
                        z3="-0.09607"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.4428"
                        y3="0.10371"
                        z3="-0.10826"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.7284"
                        y3="-1.83305"
                        z3="1.35243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95203"
                        y3="1.74644"
                        z3="0.59664"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90011"
                        y3="-0.21384"
                        z3="0.51242"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.13835"
                        y3="2.05109"
                        z3="-0.63676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.92177"
                        y3="-2.01803"
                        z3="-0.81852"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17879"
                        y3="3.13835"
                        z3="0.53311"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1674"
                        y3="-0.81783"
                        z3="0.38905"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.89923"
                        y3="3.43757"
                        z3="-0.69095"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19252"
                        y3="-2.62336"
                        z3="-0.92567"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.25791"
                        y3="4.00116"
                        z3="-0.10155"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.32684"
                        y3="-2.02773"
                        z3="-0.32899"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.87813"
                        y3="-0.22902"
                        z3="-1.27576"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25638"
                        y3="-1.8348"
                        z3="-1.69463"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.24905"
                        y3="-0.81432"
                        z3="1.20629"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.28107"
                        y3="-2.1384"
                        z3="0.54256"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.63862"
                        y3="-2.1351"
                        z3="-1.32182"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7961"
                        y3="-2.85185"
                        z3="0.08126"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7061"
                        y3="0.7293"
                        z3="-0.63922"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.22693"
                        y3="-0.2105"
                        z3="-0.84376"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.92626"
                        y3="0.73305"
                        z3="0.66026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.54156"
                        y3="-2.30658"
                        z3="0.74552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.19055"
                        y3="-2.63401"
                        z3="1.8901"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.20575"
                        y3="-1.17846"
                        z3="2.10385"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.69444"
                        y3="1.11436"
                        z3="1.09321"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.78561"
                        y3="0.70445"
                        z3="1.0969"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02634"
                        y3="1.63895"
                        z3="-1.12477"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.06025"
                        y3="-2.47676"
                        z3="-1.31564"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.08784"
                        y3="3.5478"
                        z3="0.98959"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.03242"
                        y3="-0.34987"
                        z3="0.87319"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.61904"
                        y3="4.08093"
                        z3="-1.21057"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.2964"
                        y3="-3.55705"
                        z3="-1.49055"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.43974"
                        y3="5.08002"
                        z3="-0.14586"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.31297"
                        y3="-2.49573"
                        z3="-0.41773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</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/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/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-27974.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=000200455-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">000200455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000293 0.000054 0.099211 0.026975</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">-9.279737e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1373.9698400458</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-0.454129"
                                 y3="-0.229582"
                                 z3="0.064595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.775114"
                                 y3="-1.045094"
                                 z3="0.541945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.691683"
                                 y3="-1.239419"
                                 z3="-0.867973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.691401"
                                 y3="-1.141132"
                                 z3="0.30883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.019529"
                                 y3="-1.889601"
                                 z3="-0.421301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.225465"
                                 y3="1.174628"
                                 z3="0.026005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.754333"
                                 y3="-0.802881"
                                 z3="-0.096074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.442798"
                                 y3="0.103705"
                                 z3="-0.108258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.728396"
                                 y3="-1.833052"
                                 z3="1.352427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.952032"
                                 y3="1.746439"
                                 z3="0.596644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.900111"
                                 y3="-0.213841"
                                 z3="0.512424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.138352"
                                 y3="2.051092"
                                 z3="-0.63676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.921765"
                                 y3="-2.018027"
                                 z3="-0.818521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.178788"
                                 y3="3.138349"
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.167402"
                                 y3="-0.817832"
                                 z3="0.389045">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.899232"
                                 y3="3.437565"
                                 z3="-0.690949">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.192515"
                                 y3="-2.623357"
                                 z3="-0.925674">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a18"
                                 x3="0.257911"
                                 y3="4.001158"
                                 z3="-0.101553">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.326844"
                                 y3="-2.027735"
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                           <atom elementType="H"
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                                 y3="-0.229024"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="1.256381"
                                 y3="-1.834803"
                                 z3="-1.694633">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="1.249048"
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                           <atom elementType="H"
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                                 y3="-2.138398"
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                           <atom elementType="H"
                                 id="a24"
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                           <atom elementType="H"
                                 id="a25"
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                                 y3="-2.63401"
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                                 id="a31"
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                                 id="a34"
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                                 z3="-1.124768">
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                                 id="a35"
                                 x3="-1.060249"
                                 y3="-2.476755"
                                 z3="-1.315643">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.087838"
                                 y3="3.547798"
                                 z3="0.98959">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.032416"
                                 y3="-0.349869"
                                 z3="0.873186">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.619038"
                                 y3="4.080927"
                                 z3="-1.210575">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.296404"
                                 y3="-3.557047"
                                 z3="-1.490545">
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                           <atom elementType="H"
                                 id="a40"
                                 x3="0.439742"
                                 y3="5.080023"
                                 z3="-0.145856">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.312969"
                                 y3="-2.495728"
                                 z3="-0.417725">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.445780 5.315194 5.529748 4.312434 4.218241 7.428591 6.695838 6.719889 8.294816 7.724275 8.861799 7.774397 8.271705 4.498763 0.000000 2.716213 6.605969 4.708991 4.143686 6.197279 2.187009 2.663590 6.726066 7.988597 3.441729 2.622345 1.093862 3.671262 3.907632 3.593263 2.166471 4.423441 3.441629 4.401151 4.330928 4.813305 4.709620 4.729949 6.809849 6.699077 5.824431 7.490610 7.235028 8.737174 8.123867 8.406238 4.363348 2.526968 0.000000 2.705961 5.374107 3.050334 2.736984 4.217723 3.978628 2.184252 6.196780 6.406353 5.053858 3.442049 4.579124 1.095341 6.321436 3.913104 5.949399 2.172585 6.721229 3.441764 3.699721 2.433621 3.802196 2.316578 4.711281 4.118676 5.783975 6.699787 7.074277 6.918184 6.154053 7.255429 5.127085 4.349398 4.231873 0.000000 4.646053 4.913445 5.150235 4.939589 5.694205 3.451348 5.905028 4.314265 6.004810 2.165492 6.265561 3.910683 7.093983 1.096539 7.651628 3.429133 8.344670 2.178247 8.600778 4.409102 6.071966 4.447318 5.983067 6.327945 6.502471 3.635342 5.228753 4.010973 6.801578 6.591438 5.770656 2.467209 5.643281 5.004065 7.177729 0.000000 4.650699 8.841134 7.002602 5.805745 8.299415 5.113569 3.448262 9.536700 9.884480 6.347015 2.166882 4.817498 3.914176 7.131786 1.096189 5.820170 3.433640 6.918751 2.181353 7.237967 6.953250 6.307414 5.616159 9.120966 8.256679 8.933842 10.402953 10.019648 10.754254 9.555862 10.345102 6.887886 2.491943 4.121130 5.009264 8.118089 0.000000 4.643658 7.644887 6.275694 5.909029 7.601741 3.452209 5.011187 7.333434 9.046217 3.914879 4.801552 2.163459 6.119035 3.428806 5.748981 1.096379 6.892345 2.181566 6.739818 5.550683 6.595317 6.166900 6.735272 8.142137 8.320195 6.317983 8.088148 7.586123 9.792890 9.405097 9.231701 5.008701 4.252753 2.477202 6.582285 4.343487 5.968682 0.000000 4.644245 7.774786 5.535342 4.997698 6.619265 5.841176 3.450792 8.672201 8.686315 7.108624 3.917392 6.069379 2.170215 8.303664 3.434355 7.437095 1.096198 8.466931 2.179405 6.156105 4.871922 5.954544 4.352514 7.081314 6.331393 8.254242 9.179589 9.520672 9.201810 8.266511 9.532260 7.307966 5.011598 5.361455 2.489580 9.253105 4.345912 7.824998 0.000000 5.388432 7.008198 6.482604 6.242823 7.436856 3.965368 6.278933 6.386675 8.272123 3.453481 6.293882 3.450477 7.510759 2.185698 7.503105 2.188069 8.552396 1.094977 8.560030 5.615302 7.133052 6.101361 7.252910 7.979584 8.277593 5.462717 7.168951 6.298797 9.021361 8.815892 8.181969 4.340050 5.576106 4.345208 7.792514 2.520550 7.776033 2.523964 9.506101 0.000000 5.382971 9.253030 7.130651 6.198005 8.354515 6.288967 3.953869 10.100882 10.217710 7.633817 3.448778 6.176486 3.448057 8.648110 2.185986 7.399979 2.184176 8.564123 1.095141 7.588545 6.724855 6.965962 5.687096 9.004357 8.132212 9.580885 10.793199 10.790225 10.918322 9.780696 10.896650 8.026172 4.350030 5.328919 4.346521 9.657986 2.519895 7.584598 2.518705 9.516281 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H22N2</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="-0.629768"
                                 y3="-0.126354"
                                 z3="0.148538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.586633"
                                 y3="-1.119931"
                                 z3="0.267645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.380686"
                                 y3="-1.241147"
                                 z3="-0.951133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.493089"
                                 y3="-1.083925"
                                 z3="0.306858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.713923"
                                 y3="-1.942976"
                                 z3="-0.611512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.34598"
                                 y3="1.265883"
                                 z3="0.066561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.962237"
                                 y3="-0.644232"
                                 z3="0.11187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.242588"
                                 y3="-0.009983"
                                 z3="-0.457642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.573316"
                                 y3="-1.938283"
                                 z3="1.004709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.900439"
                                 y3="1.79296"
                                 z3="0.52233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.023881"
                                 y3="0.002231"
                                 z3="0.80832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.275685"
                                 y3="2.172796"
                                 z3="-0.528391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.244131"
                                 y3="-1.86015"
                                 z3="-0.57269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.179608"
                                 y3="3.172671"
                                 z3="0.415878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.321612"
                                 y3="-0.547264"
                                 z3="0.806429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.983619"
                                 y3="3.546655"
                                 z3="-0.626522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.543931"
                                 y3="-2.41062"
                                 z3="-0.558095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.243848"
                                 y3="4.066657"
                                 z3="-0.150153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.594943"
                                 y3="-1.758236"
                                 z3="0.125473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.573197"
                                 y3="-0.245252"
                                 z3="-1.390546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.849338"
                                 y3="-1.827575"
                                 z3="-1.726444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.141032"
                                 y3="-0.770229"
                                 z3="1.146488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.062978"
                                 y3="-2.059162"
                                 z3="0.592274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.240261"
                                 y3="-2.226993"
                                 z3="-1.558496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.495005"
                                 y3="-2.887923"
                                 z3="-0.075274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.489187"
                                 y3="0.640318"
                                 z3="-0.932522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.944794"
                                 y3="-0.367717"
                                 z3="-1.253556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.818187"
                                 y3="0.607513"
                                 z3="0.254978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.308988"
                                 y3="-2.454772"
                                 z3="0.337012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.051426"
                                 y3="-2.707895"
                                 z3="1.60072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.142397"
                                 y3="-1.295524"
                                 z3="1.700413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.656212"
                                 y3="1.135485"
                                 z3="0.962563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.819427"
                                 y3="0.92213"
                                 z3="1.36506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.219919"
                                 y3="1.793617"
                                 z3="-0.929862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.450037"
                                 y3="-2.362551"
                                 z3="-1.135521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.141913"
                                 y3="3.547825"
                                 z3="0.784152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.11994"
                                 y3="-0.035652"
                                 z3="1.356481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.718451"
                                 y3="4.214114"
                                 z3="-1.09189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.736749"
                                 y3="-3.346114"
                                 z3="-1.095983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.466711"
                                 y3="5.135865"
                                 z3="-0.22827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.604029"
                                 y3="-2.183732"
                                 z3="0.131212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.19529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4591069 0.2504087 0.1727731</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= 12561 NPrTT= 63300 LenC2= 11239 LenP2D= 35925.</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= 234 RedAO= T EigKep= 7.74D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41.</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">-769.103975245421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.194048635549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090073390128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.354686202585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160637567037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.835720824848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.518965377737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.362985042851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.527264218003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.423458521255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060473478404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.423839105056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380583801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.423899120647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060015591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.423902042511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002921864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424027767438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125724927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424027757714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424028050337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424028170882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424028183884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424028184767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424028184850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.424028184821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-769.424028185</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.652826208154e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.534124637651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625448148605e+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=384676180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186100 IEndB=      186100 NGot=   939524096 MDV=   561336737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336737 LenY=   561281540</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=  27495 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523448 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=384502061.</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= 27495 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.64D+02 8.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 9.10D+01 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.96D-01 5.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 8.89D-05 7.97D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.92D-08 1.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.75D-12 9.86D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 8.93D-16 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 562 with 126 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 205.22 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">252.316 33.652 238.581 6.029 8.019 124.777</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">431.542 68.186 442.661 19.830 27.072 222.499</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">PT3598.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 05:27:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.01997 -13.99319 -9.94251 -9.93944 -9.92353 -9.92227 -9.91253 -9.90988 -9.90325 -9.90215 -9.90015 -9.89802 -9.89749 -9.89637 -9.89605 -9.89405 -9.89076 -9.89070 -9.88926 -0.86780 -0.83665 -0.76907 -0.75446 -0.70660 -0.67881 -0.67151 -0.66331 -0.64983 -0.63686 -0.61339 -0.56751 -0.55701 -0.54099 -0.53161 -0.51493 -0.50507 -0.47805 -0.45560 -0.43370 -0.43073 -0.42188 -0.41585 -0.40364 -0.39750 -0.39179 -0.38687 -0.37453 -0.37200 -0.36758 -0.36335 -0.35864 -0.34402 -0.34103 -0.32582 -0.32355 -0.31901 -0.31766 -0.31199 -0.30603 -0.30244 -0.29545 -0.29292 -0.28571 -0.25637 -0.22290 -0.22063 -0.21463 -0.16751 -0.15378</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.03889 -0.03521 -0.02404 -0.00585 0.06465 0.08639 0.09056 0.09248 0.09669 0.10343 0.10551 0.11288 0.11687 0.12268 0.12789 0.13066 0.13555 0.14184 0.14344 0.14535 0.14962 0.15177 0.15685 0.16327 0.16661 0.17137 0.17566 0.18727 0.18965 0.19281 0.20042 0.21093 0.21219 0.21885 0.22946 0.23441 0.23700 0.24707 0.24778 0.25711 0.26652 0.26736 0.27291 0.27862 0.28819 0.29573 0.30068 0.30577 0.31927 0.32088 0.32675 0.33154 0.34369 0.34886 0.35011 0.35548 0.36166 0.36471 0.36875 0.37032 0.37364 0.37976 0.38338 0.38784 0.39332 0.39676 0.40553 0.40707 0.41393 0.41735 0.42263 0.43005 0.43291 0.44330 0.44527 0.45471 0.45975 0.46532 0.47873 0.48393 0.49926 0.50316 0.52356 0.52936 0.54757 0.55935 0.57475 0.58798 0.60885 0.62007 0.62672 0.63021 0.64424 0.65170 0.65508 0.66196 0.66617 0.69501 0.70397 0.72400 0.73055 0.75138 0.78828 0.82970 0.86908 0.89398 0.90562 0.90809 0.91866 0.92331 0.93188 0.94570 0.94625 0.96849 0.98226 0.99977 1.00644 1.01885 1.02142 1.03778 1.04872 1.06016 1.07676 1.08702 1.10673 1.12371 1.12743 1.14099 1.14733 1.15148 1.16144 1.18772 1.20694 1.23461 1.25057 1.26049 1.30386 1.31206 1.33580 1.34505 1.40046 1.43852 1.48733 1.50168 1.54246 1.62986 22.29779 22.35285 22.50137 22.54935 22.55994 22.56398 22.56992 22.57559 22.59460 22.62259 22.64084 22.65105 22.67122 22.69015 22.70320 22.77846 22.78941 31.52108 31.60003</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.252664 -0.104238 -0.423175 -0.433306 -0.338574 0.371863 0.382457 -0.626761 -0.610022 -0.376546 -0.381540 -0.383425 -0.379650 -0.238291 -0.215092 -0.222896 -0.221734 -0.274432 -0.262389 0.237194 0.210043 0.252564 0.233246 0.194773 0.199324 0.243763 0.191191 0.220765 0.189772 0.225293 0.222112 0.258894 0.269829 0.264139 0.236282 0.220868 0.224400 0.221346 0.221949 0.225255 0.227412</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.252664 -0.104238 0.024062 0.052504 0.055523 0.371863 0.382457 0.028957 0.027155 -0.117652 -0.111711 -0.119286 -0.143368 -0.017422 0.009309 -0.001550 0.000214 -0.049177 -0.034977</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">6.85904799e-01 -6.37794747e-01 -1.71640953e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.52315907e+02 3.36516423e+01 2.38581146e+02 6.02897228e+00 8.01895410e+00 1.24776876e+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">-8.5613 -1.3285 -0.0002 0.0004 0.0005 5.1478 18.7325 36.0804 42.1066</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        y3="-1.045094"
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                        z3="0.660264"/>
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                        id="a29"
                        x3="5.541561"
                        y3="-2.306576"
                        z3="0.745524"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.190549"
                        y3="-2.63401"
                        z3="1.890096"/>
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                        id="a31"
                        x3="5.205749"
                        y3="-1.17846"
                        z3="2.103853"/>
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                        id="a32"
                        x3="1.69444"
                        y3="1.11436"
                        z3="1.093211"/>
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                        id="a33"
                        x3="-2.785608"
                        y3="0.704449"
                        z3="1.096896"/>
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                        id="a34"
                        x3="-2.026337"
                        y3="1.638945"
                        z3="-1.124768"/>
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                        id="a35"
                        x3="-1.060249"
                        y3="-2.476755"
                        z3="-1.315643"/>
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                        id="a36"
                        x3="2.087838"
                        y3="3.547798"
                        z3="0.98959"/>
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                        id="a37"
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                        x3="-1.619038"
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                        z3="-1.210575"/>
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                        x3="-3.296404"
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                        z3="-1.490545"/>
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                        x3="0.439742"
                        y3="5.080023"
                        z3="-0.145856"/>
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                        id="a41"
                        x3="-5.312969"
                        y3="-2.495728"
                        z3="-0.417725"/>
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.19529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2/c1-18(2)14-9-15-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,9,14-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,19,14,16,15,17,3,10,12,11,13,5,4,6,7,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:41NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s1;s2;s2;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
