<?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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</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="-3.91076"
                        y3="-0.42609"
                        z3="0.0724"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.77317"
                        y3="-0.6024"
                        z3="0.32386"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.55425"
                        y3="-1.70159"
                        z3="0.43408"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.70649"
                        y3="1.70719"
                        z3="-0.45153"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.27651"
                        y3="1.47262"
                        z3="-0.27441"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.64857"
                        y3="-0.4667"
                        z3="0.18287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.78619"
                        y3="0.37683"
                        z3="-0.0949"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.36207"
                        y3="0.14861"
                        z3="0.07317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13668"
                        y3="-0.15528"
                        z3="0.20643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.10743"
                        y3="-1.07017"
                        z3="-0.27665"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.20383"
                        y3="-1.74922"
                        z3="0.50654"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5114"
                        y3="1.13548"
                        z3="0.6097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.31877"
                        y3="-0.04182"
                        z3="-0.09286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.44504"
                        y3="-0.65829"
                        z3="-0.32799"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.73557"
                        y3="-2.44501"
                        z3="-0.73012"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.85144"
                        y3="1.52217"
                        z3="0.53794"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.43913"
                        y3="2.17207"
                        z3="-0.51761"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.81815"
                        y3="0.62737"
                        z3="0.0743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.64112"
                        y3="-1.59649"
                        z3="0.51457"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.67315"
                        y3="-2.64718"
                        z3="0.77657"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.75899"
                        y3="1.84331"
                        z3="0.96676"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.80223"
                        y3="-0.65824"
                        z3="-0.87379"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.8757"
                        y3="-0.18509"
                        z3="0.85209"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.38426"
                        y3="1.0242"
                        z3="-0.38784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.20577"
                        y3="-1.34747"
                        z3="-0.69296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.43006"
                        y3="-3.08274"
                        z3="0.11043"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9172"
                        y3="-2.42338"
                        z3="-1.4649"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.57463"
                        y3="-2.95913"
                        z3="-1.22151"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3011"
                        y3="3.23099"
                        z3="-0.79773"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.13803"
                        y3="2.52679"
                        z3="0.84617"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.86242"
                        y3="0.92998"
                        z3="0.02216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C13H13N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.17259999999987</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/C13H13N5/c1-9-5-3-4-6-11(9)17-12-10-7-16-18(2)13(10)15-8-14-12/h3-8,17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,18,16,14,12,11,17,10,6,9,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:31NNN2N2N2C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s9;s3s6;s9;s1;s10;s10;s12;s4s5;s14s16;s2;s11;s12;s13;s13;s13;s14;s15;s15;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28466.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=000255410.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000255410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 7 13 8 9 19 11 7 17 8 17 7 8 11 10 12 14 15 20 16 21 22 23 24 18 25 26 27 28 18 30 29 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3729 1.3919 1.4688 1.3841 1.4397 1.0208 1.3532 1.3796 1.3516 1.3715 1.3784 1.4432 1.4303 1.4346 1.4187 1.4032 1.4005 1.4947 1.0774 1.3966 1.093 1.1061 1.1062 1.108 1.3978 1.0894 1.0984 1.1 1.0999 1.3965 1.0892 1.104 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 3 7 8 8 9 1 7 8 7 7 8 1 1 4 2 2 5 2 2 10 9 9 14 3 3 6 9 9 16 1 1 1 22 22 23 10 10 18 10 10 10 26 26 27 12 12 18 4 4 5 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 13 13 9 19 19 11 17 17 8 11 11 4 6 6 5 6 6 10 12 12 14 15 15 6 20 20 16 21 21 22 23 24 23 24 24 18 25 25 26 27 28 27 28 28 18 30 30 5 29 29 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">110.9648 121.441 127.5942 126.4066 117.1392 116.1148 107.8153 113.4835 118.8122 116.283 105.1207 138.5962 129.3454 106.0563 124.5983 121.2344 119.3696 119.3957 118.3938 121.005 120.5514 118.4472 121.7514 119.801 110.0428 122.2952 127.6617 119.7458 120.3814 119.8679 110.6471 110.6482 109.7737 108.1115 108.806 108.8004 120.9876 119.5481 119.463 111.7816 111.6933 112.0674 108.399 106.4193 106.1582 120.2569 119.5583 120.1848 127.426 117.3586 115.2155 120.0071 119.8669 120.1256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 13 3 3 13 13 3 3 3 7 7 7 9 9 19 19 8 8 19 19 1 1 17 17 7 7 17 17 8 8 8 8 11 11 7 7 11 11 7 7 8 8 2 2 12 12 2 2 10 10 9 9 15 15 9 9 9 14 14 14 9 9 21 21 10 10 25 25 12 12 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 3 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 7 7 17 17 8 8 17 17 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">11 11 4 6 4 6 22 23 24 22 23 24 5 6 5 6 10 12 10 12 6 20 1 6 5 29 2 6 4 29 1 4 1 4 2 5 2 5 3 20 3 20 14 15 14 15 16 21 16 21 18 25 18 25 26 27 28 26 27 28 18 30 18 30 16 31 16 31 14 31 14 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0376 -179.9537 -179.9797 0.0706 -0.07 179.9803 -59.7513 60.0507 -179.8534 120.3475 -119.8504 0.2454 -2.8863 177.3163 -175.9044 4.2982 -143.2436 39.3087 29.8372 -147.6106 -0.0122 179.8137 179.8507 -0.208 0.0602 -179.9876 179.773 -0.4296 0.2617 -179.6914 179.9927 0.0399 -0.0737 179.9736 -179.9091 0.2897 0.1877 -179.6135 0.0542 -179.7599 179.9643 0.1502 -176.8404 3.3615 0.6193 -179.1787 177.2477 -3.5636 -0.145 179.0437 -0.5958 179.8094 179.2063 -0.3885 -69.8704 51.7826 170.7591 110.3342 -128.0128 -9.0363 -0.3671 179.6373 -179.56 0.4444 0.0974 -179.6984 179.6926 -0.1033 0.3942 -179.8105 -179.6103 0.185</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>
                  </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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 46777 LenC2= 8001 LenP2D= 26382.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 6.71D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 169</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="87">0.00231 0.00441 0.00781 0.01284 0.01500 0.01530 0.01652 0.01705 0.01740 0.01789 0.01838 0.01881 0.01914 0.01940 0.01949 0.02074 0.02093 0.02112 0.02125 0.02133 0.02144 0.02212 0.03296 0.04277 0.07005 0.07206 0.07421 0.07699 0.14002 0.15537 0.15994 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16019 0.16034 0.16146 0.16322 0.21940 0.22439 0.22676 0.23827 0.23963 0.24490 0.24683 0.24804 0.25008 0.25011 0.25474 0.30695 0.32519 0.32873 0.33010 0.33047 0.33302 0.33698 0.33705 0.33993 0.34404 0.34892 0.34912 0.35086 0.35403 0.36189 0.37161 0.37733 0.39417 0.40303 0.40471 0.41349 0.43865 0.44234 0.44552 0.45477 0.45691 0.46223 0.47106 0.47645 0.48823 0.49663 0.52201 0.53217 0.54599 0.65289</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.40756243D-07.</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">0.00072971 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.64384 2.61277 2.76137 2.61424 2.69241 1.93019 2.57764 2.58826 2.56726 2.58706 2.59568 2.70613 2.71970 2.71012 2.70951 2.68293 2.66999 2.87477 2.05885 2.66528 2.06139 2.08364 2.08368 2.08076 2.67124 2.07237 2.09652 2.09680 2.08286 2.66854 2.07056 2.06737 2.06961 1.94676 2.10986 2.22656 2.29686 1.98925 1.99708 1.84282 1.95585 2.06992 2.01981 1.83203 2.43135 2.21767 1.86242 2.20310 2.11998 2.08345 2.07975 2.03619 2.14594 2.10106 2.06499 2.11850 2.09970 1.94075 2.06520 2.27724 2.08978 2.06960 2.12380 1.92487 1.92517 1.87773 1.90422 1.91592 1.91586 2.12335 2.07036 2.08948 1.96037 1.96085 1.92839 1.88320 1.86333 1.86234 2.10654 2.07894 2.09771 2.23794 2.03122 2.01402 2.08066 2.09693 2.10560 -0.00116 3.13945 -3.14137 0.00039 0.00129 -3.14014 -1.05037 1.05422 -3.13962 2.09006 -2.08853 0.00082 -0.00637 3.13553 3.13709 -0.00420 3.13643 -0.00680 -0.00704 3.13292 0.00148 -3.14031 -3.14089 0.00051 0.00047 3.14058 -3.14020 0.00108 -0.00129 -3.14141 3.14083 -0.00060 0.00050 -3.14092 3.14104 -0.00025 -0.00243 3.13946 -0.00126 3.14056 -3.14110 0.00073 3.13877 -0.00244 -0.00123 3.14074 -3.13864 0.00343 0.00126 -3.13986 0.00040 -3.14124 -3.14157 -0.00002 -1.06059 1.06647 -3.13912 2.08139 -2.07474 0.00286 -0.00044 3.14158 3.14066 -0.00051 0.00040 -3.14138 -3.14114 0.00026 -0.00039 3.14140 3.14078 -0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00007 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00010 0.00002 0.00000 -0.00008 0.00005 -0.00001 -0.00006 -0.00004 -0.00002 -0.00007 -0.00006 -0.00005 -0.00010 0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00003 -0.00005 -0.00006 -0.00002 -0.00009 -0.00002 0.00004 -0.00004 0.00003 -0.00004 0.00001 -0.00008 0.00004 0.00004 -0.00006 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00009 -0.00003 -0.00006 0.00000 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00003 0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00006 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00001 -0.00003 -0.00001 0.00002 0.00008 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00005 0.00001 0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00007 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00008 -0.00008 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00009 -0.00003 -0.00007 0.00012 -0.00005 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00096 0.00062 -0.00056 -0.00042 -0.00020 -0.00006 0.00018 0.00018 0.00019 -0.00022 -0.00022 -0.00021 -0.00018 0.00016 0.00002 0.00036 0.00109 0.00080 0.00089 0.00060 -0.00113 -0.00050 0.00025 0.00008 -0.00041 0.00072 0.00012 -0.00022 0.00050 -0.00062 -0.00001 0.00013 -0.00026 -0.00012 -0.00039 -0.00005 -0.00002 0.00032 0.00088 0.00016 0.00054 -0.00018 -0.00016 -0.00030 0.00012 -0.00002 0.00014 0.00017 -0.00016 -0.00013 0.00009 -0.00008 0.00022 0.00005 -0.00152 -0.00159 -0.00161 -0.00166 -0.00173 -0.00175 -0.00001 0.00003 -0.00004 0.00001 -0.00025 -0.00005 -0.00008 0.00012 0.00021 0.00001 0.00017 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00004 0.00006 0.00000 -0.00002 -0.00011 0.00001 -0.00001 0.00015 0.00002 0.00000 -0.00011 0.00012 0.00000 -0.00014 -0.00006 -0.00003 -0.00012 -0.00011 -0.00011 -0.00015 0.00008 0.00004 0.00005 0.00004 -0.00007 -0.00008 -0.00011 -0.00016 -0.00006 -0.00017 -0.00005 0.00010 -0.00008 0.00011 -0.00002 -0.00009 -0.00019 0.00008 0.00011 -0.00012 0.00008 0.00004 -0.00002 0.00003 -0.00001 0.00024 -0.00013 -0.00011 0.00006 -0.00011 0.00005 0.00012 -0.00006 -0.00006 0.00002 0.00006 -0.00009 0.00011 -0.00011 0.00000 0.00001 -0.00015 0.00015 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00020 -0.00029 0.00010 0.00021 -0.00037 0.00014 0.00003 -0.00002 -0.00002 -0.00004 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00061 0.00045 -0.00020 -0.00032 -0.00003 -0.00014 0.00007 0.00007 0.00007 -0.00012 -0.00012 -0.00012 0.00007 -0.00035 -0.00011 -0.00053 -0.00050 0.00022 -0.00032 0.00040 -0.00067 -0.00023 0.00027 0.00041 -0.00062 0.00027 -0.00047 -0.00005 0.00047 -0.00041 0.00004 -0.00007 -0.00009 -0.00021 0.00029 -0.00012 0.00048 0.00007 0.00048 -0.00002 0.00030 -0.00020 0.00046 0.00079 -0.00023 0.00009 -0.00040 -0.00055 0.00034 0.00019 -0.00018 0.00015 -0.00051 -0.00017 0.00278 0.00299 0.00305 0.00311 0.00333 0.00338 -0.00003 -0.00022 0.00012 -0.00007 0.00049 0.00008 0.00016 -0.00026 -0.00038 0.00003 -0.00019 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00011 0.00002 0.00000 -0.00008 0.00007 -0.00001 -0.00009 -0.00006 -0.00002 -0.00007 -0.00010 -0.00008 -0.00011 0.00005 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00008 -0.00012 -0.00003 -0.00011 -0.00003 0.00008 -0.00005 0.00010 -0.00006 -0.00005 -0.00021 0.00010 0.00011 -0.00011 0.00007 0.00003 0.00001 0.00000 -0.00001 0.00020 -0.00010 -0.00011 0.00002 -0.00005 0.00003 0.00010 -0.00007 -0.00004 0.00002 0.00002 -0.00005 0.00011 -0.00006 -0.00004 0.00001 -0.00008 0.00006 0.00000 0.00004 0.00004 -0.00003 -0.00002 -0.00004 -0.00002 0.00006 -0.00004 0.00014 -0.00020 0.00007 0.00014 -0.00024 0.00009 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00006 0.00001 0.00002 -0.00003 0.00157 0.00107 -0.00077 -0.00074 -0.00022 -0.00020 0.00026 0.00025 0.00026 -0.00033 -0.00034 -0.00034 -0.00012 -0.00019 -0.00010 -0.00017 0.00059 0.00102 0.00057 0.00100 -0.00179 -0.00074 0.00052 0.00049 -0.00103 0.00099 -0.00034 -0.00027 0.00097 -0.00103 0.00003 0.00005 -0.00035 -0.00033 -0.00010 -0.00017 0.00046 0.00039 0.00137 0.00014 0.00084 -0.00038 0.00030 0.00049 -0.00012 0.00007 -0.00026 -0.00038 0.00018 0.00006 -0.00010 0.00007 -0.00028 -0.00012 0.00127 0.00140 0.00144 0.00146 0.00159 0.00163 -0.00004 -0.00018 0.00009 -0.00006 0.00024 0.00003 0.00008 -0.00014 -0.00017 0.00004 -0.00002 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.64387 2.61279 2.76136 2.61424 2.69238 1.93020 2.57762 2.58837 2.56728 2.58706 2.59560 2.70620 2.71969 2.71003 2.70945 2.68291 2.66991 2.87466 2.05877 2.66517 2.06144 2.08367 2.08371 2.08079 2.67119 2.07232 2.09645 2.09668 2.08284 2.66843 2.07053 2.06744 2.06956 1.94687 2.10981 2.22651 2.29665 1.98935 1.99719 1.84271 1.95592 2.06995 2.01982 1.83203 2.43134 2.21787 1.86232 2.20299 2.11999 2.08341 2.07978 2.03629 2.14587 2.10102 2.06501 2.11852 2.09965 1.94085 2.06514 2.27719 2.08980 2.06952 2.12387 1.92487 1.92521 1.87777 1.90419 1.91590 1.91583 2.12333 2.07041 2.08944 1.96051 1.96066 1.92847 1.88334 1.86309 1.86243 2.10654 2.07894 2.09770 2.23790 2.03120 2.01408 2.08067 2.09695 2.10557 0.00042 3.14052 3.14104 -0.00036 0.00107 -3.14033 -1.05012 1.05447 -3.13936 2.08973 -2.08887 0.00048 -0.00649 3.13534 3.13699 -0.00437 3.13702 -0.00578 -0.00646 3.13392 -0.00031 -3.14105 -3.14037 0.00099 -0.00057 3.14157 -3.14055 0.00082 -0.00031 3.14074 3.14086 -0.00055 0.00015 -3.14125 3.14094 -0.00043 -0.00197 3.13985 0.00010 3.14071 -3.14026 0.00034 3.13907 -0.00195 -0.00135 3.14081 -3.13890 0.00305 0.00144 -3.13979 0.00030 -3.14118 3.14133 -0.00014 -1.05932 1.06787 -3.13768 2.08285 -2.07315 0.00449 -0.00048 3.14139 3.14075 -0.00057 0.00065 -3.14135 -3.14107 0.00012 -0.00056 3.14144 3.14075 -0.00043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000098 0.000031 0.003345 0.000730</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">-5.737485e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 7 13 8 9 19 11 7 17 8 17 7 8 11 10 12 14 15 20 16 21 22 23 24 18 25 26 27 28 18 30 29 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3991 1.3826 1.4613 1.3834 1.4248 1.0214 1.364 1.3696 1.3585 1.369 1.3736 1.432 1.4392 1.4341 1.4338 1.4197 1.4129 1.5213 1.0895 1.4104 1.0908 1.1026 1.1026 1.1011 1.4136 1.0967 1.1094 1.1096 1.1022 1.4121 1.0957 1.094 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 3 7 8 8 9 1 7 8 7 7 8 1 1 4 2 2 5 2 2 10 9 9 14 3 3 6 9 9 16 1 1 1 22 22 23 10 10 18 10 10 10 26 26 27 12 12 18 4 4 5 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 13 13 9 19 19 11 17 17 8 11 11 4 6 6 5 6 6 10 12 12 14 15 15 6 20 20 16 21 21 22 23 24 23 24 24 18 25 25 26 27 28 27 28 28 18 30 30 5 29 29 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">111.5413 120.8863 127.5724 131.6004 113.9754 114.4241 105.5858 112.0621 118.5978 115.7265 104.9674 139.306 127.0632 106.7087 126.2282 121.4659 119.3731 119.161 116.665 122.9534 120.3816 118.3149 121.3811 120.304 111.1968 118.3272 130.476 119.7358 118.5793 121.685 110.287 110.304 107.5861 109.1037 109.774 109.7709 121.6592 118.6226 119.7182 112.3211 112.3486 110.4888 107.8993 106.7609 106.7044 120.6956 119.1146 120.1898 128.2243 116.3806 115.3951 119.2129 120.1454 120.6418</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">7 13 3 3 13 13 3 3 3 7 7 7 9 9 19 19 8 8 19 19 1 1 17 17 7 7 17 17 8 8 8 8 11 11 7 7 11 11 7 7 8 8 2 2 12 12 2 2 10 10 9 9 15 15 9 9 9 14 14 14 9 9 21 21 10 10 25 25 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 3 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 7 7 17 17 8 8 17 17 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">11 11 4 6 4 6 22 23 24 22 23 24 5 6 5 6 10 12 10 12 6 20 1 6 5 29 2 6 4 29 1 4 1 4 2 5 2 5 3 20 3 20 14 15 14 15 16 21 16 21 18 25 18 25 26 27 28 26 27 28 18 30 18 30 16 31 16 31 14 31 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.0663 179.8771 180.0126 0.0222 0.0739 -179.9165 -60.182 60.4025 -179.8867 119.7515 -119.664 0.0468 -0.3649 179.6525 179.7417 -0.2408 179.7039 -0.3897 -0.4031 179.5033 0.0849 -179.9267 -179.9595 0.0291 0.0267 179.9421 -179.9204 0.0622 -0.0737 180.0102 179.9561 -0.0344 0.0289 -179.9616 179.9686 -0.0144 -0.1392 179.8779 -0.0724 179.9411 -179.9719 0.0416 179.8386 -0.1397 -0.0704 179.9513 -179.8309 0.1965 0.0722 -179.9005 0.0228 -179.9799 180.0013 -0.0014 -60.7672 61.1041 -179.8582 119.255 -118.8737 0.1639 -0.0253 179.9992 179.9465 -0.029 0.0231 -179.988 -179.9742 0.0147 -0.0221 179.989 179.9532</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-3.910761"
                                 y3="-0.426085"
                                 z3="0.072399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.773168"
                                 y3="-0.602395"
                                 z3="0.323861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.554252"
                                 y3="-1.701593"
                                 z3="0.434075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.706491"
                                 y3="1.707185"
                                 z3="-0.451532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.276512"
                                 y3="1.47262"
                                 z3="-0.274406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.648565"
                                 y3="-0.4667"
                                 z3="0.182869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.786186"
                                 y3="0.376826"
                                 z3="-0.094902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.36207"
                                 y3="0.148609"
                                 z3="0.073168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.136678"
                                 y3="-0.155281"
                                 z3="0.206427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.107432"
                                 y3="-1.070165"
                                 z3="-0.276652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.20383"
                                 y3="-1.749219"
                                 z3="0.50654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.511396"
                                 y3="1.135476"
                                 z3="0.609699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.31877"
                                 y3="-0.041822"
                                 z3="-0.092861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.445044"
                                 y3="-0.658294"
                                 z3="-0.327992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.735574"
                                 y3="-2.445014"
                                 z3="-0.730119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.851437"
                                 y3="1.522165"
                                 z3="0.537936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.439129"
                                 y3="2.172072"
                                 z3="-0.517609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.818147"
                                 y3="0.62737"
                                 z3="0.074301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.641123"
                                 y3="-1.59649"
                                 z3="0.514569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.673149"
                                 y3="-2.647177"
                                 z3="0.776565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.758991"
                                 y3="1.843308"
                                 z3="0.966758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.802226"
                                 y3="-0.658242"
                                 z3="-0.873791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.8757"
                                 y3="-0.185093"
                                 z3="0.85209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.384258"
                                 y3="1.024198"
                                 z3="-0.387839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.205773"
                                 y3="-1.347466"
                                 z3="-0.692962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.430061"
                                 y3="-3.082744"
                                 z3="0.110425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9172"
                                 y3="-2.42338"
                                 z3="-1.464898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.574629"
                                 y3="-2.959134"
                                 z3="-1.221511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.301103"
                                 y3="3.230992"
                                 z3="-0.797731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.138033"
                                 y3="2.526789"
                                 z3="0.846165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.862417"
                                 y3="0.929984"
                                 z3="0.022159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.17259999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)17-12-10-7-16-18(2)13(10)15-8-14-12/h3-8,17H,1-2H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.15924 0.83099 0.83425 0.70504 0.98990 0.93742 1.12886 0.11283 0.08044 0.37145 1.15908 0.83118 0.81622 0.76137 0.96231 0.99687 1.17000 0.12083 0.18961 0.46470 1.15999 0.83011 0.90708 0.79815 1.03698 0.91604 0.88771 0.10888 0.08877 0.27010 1.15973 0.83036 0.88469 0.73804 1.06877 0.96967 0.89463 0.13695 0.06293 0.29052 1.15969 0.83037 0.88008 0.74370 1.10517 0.94532 0.89292 0.22233 0.01573 0.29628 1.17420 0.81397 0.74352 0.46638 0.90816 0.89947 0.85644 -0.04698 -0.03417 0.24166 1.17432 0.81409 0.76608 0.27313 0.85707 0.88540 0.83418 0.05575 0.01945 0.19571 1.17438 0.81406 0.77269 0.26087 0.88732 0.87995 0.78683 0.01466 0.01697 0.16627 1.17435 0.81398 0.76022 0.34913 0.80309 0.93725 0.84256 -0.06789 -0.06827 0.14970 1.17433 0.81394 0.75456 0.36768 0.92378 0.88736 0.79603 -0.11436 -0.05889 0.16209 1.17430 0.81412 0.75730 0.53673 0.85177 0.93883 0.83458 0.12131 0.15739 0.23742 1.17435 0.81401 0.75677 0.51769 0.94384 0.90963 0.77845 0.07031 0.12413 0.23084 1.17423 0.81439 0.73556 0.70130 0.76248 0.96621 0.96522 0.08205 0.19989 0.20627 1.17437 0.81404 0.75367 0.52768 0.92017 0.91551 0.79375 0.10355 0.14920 0.24606 1.17415 0.81429 0.72256 0.72611 0.94054 0.89068 0.92023 0.28882 0.16039 0.21301 1.17437 0.81411 0.75445 0.52404 0.91690 0.92404 0.78460 -0.01584 0.15091 0.22205 1.17448 0.81421 0.78228 0.47384 0.83986 0.94490 0.76415 0.20961 0.14526 0.20611 1.17438 0.81413 0.75518 0.51238 0.93926 0.90234 0.78346 0.14058 0.01086 0.20941 0.49692 0.18112 0.51815 0.22365 0.50993 0.20847 0.50777 0.24498 0.50777 0.24482 0.50208 0.23634 0.51987 0.24453 0.51296 0.26142 0.50969 0.24652 0.51167 0.24341 0.51100 0.24677 0.51870 0.24898 0.51939 0.24989</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8089 -2.0953 0.2748</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2628</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.2553 -101.6277 -108.1432</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2138 0.0682 3.0175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4201 -0.9523 -7.4678 -5.2138 0.0682 3.0175</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.1275 14.5316 -3.4394 43.0486 18.3185 -16.2820 -8.9497 1.8114 2.2887 3.9612</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5295.6590 -1179.7092 -238.8315 -51.6204 -12.0699 -27.2795 -6.7790 3.1486 0.8322 -1303.1110 -1117.2718 -242.4319 79.2686 14.6004 -5.1681</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.911682"
                                 y3="-0.453363"
                                 z3="-0.039136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.783261"
                                 y3="-0.47838"
                                 z3="-0.058809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.521585"
                                 y3="-1.79231"
                                 z3="-0.150558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.834177"
                                 y3="1.755134"
                                 z3="0.138987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.380347"
                                 y3="1.614578"
                                 z3="0.11642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.653241"
                                 y3="-0.439413"
                                 z3="-0.046263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.818198"
                                 y3="0.39021"
                                 z3="0.026472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.391029"
                                 y3="0.250146"
                                 z3="0.00502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.149402"
                                 y3="-0.074442"
                                 z3="-0.037662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.130078"
                                 y3="-1.117381"
                                 z3="-0.117453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.157647"
                                 y3="-1.777459"
                                 z3="-0.155537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.551741"
                                 y3="1.283949"
                                 z3="0.054927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.325125"
                                 y3="-0.084199"
                                 z3="-0.005184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.495801"
                                 y3="-0.755633"
                                 z3="-0.102823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.724492"
                                 y3="-2.580247"
                                 z3="-0.216244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.924428"
                                 y3="1.607723"
                                 z3="0.066831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.581167"
                                 y3="2.278734"
                                 z3="0.17677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.904788"
                                 y3="0.594406"
                                 z3="-0.011894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.642232"
                                 y3="-1.487027"
                                 z3="-0.136449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.630593"
                                 y3="-2.727504"
                                 z3="-0.236964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.780997"
                                 y3="2.053486"
                                 z3="0.115787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.827594"
                                 y3="-0.409625"
                                 z3="-0.931133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.822578"
                                 y3="-0.553865"
                                 z3="0.859545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.380649"
                                 y3="1.011926"
                                 z3="0.083296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.250156"
                                 y3="-1.54927"
                                 z3="-0.163942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.135688"
                                 y3="-2.91453"
                                 z3="0.662623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.127467"
                                 y3="-2.791947"
                                 z3="-1.127238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.616729"
                                 y3="-3.225519"
                                 z3="-0.265155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.511525"
                                 y3="3.366937"
                                 z3="0.26513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.223525"
                                 y3="2.659355"
                                 z3="0.138596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.970453"
                                 y3="0.846831"
                                 z3="-0.002758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.17259999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)17-12-10-7-16-18(2)13(10)15-8-14-12/h3-8,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,18,16,14,12,11,17,10,6,9,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:31NNN2N2N2C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s9;s3s6;s9;s1;s10;s10;s12;s4s5;s14s16;s2;s11;s12;s13;s13;s13;s14;s15;s15;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.695051 0.000000 1.399060 4.501836 0.000000 2.463778 4.256003 3.625013 0.000000 4.095229 2.401075 4.641717 2.457956 0.000000 2.258496 2.436845 2.309094 2.498993 2.421901 0.000000 1.382616 3.705702 2.299888 1.369647 2.729521 1.432023 0.000000 3.590525 1.383395 3.741151 2.872613 1.369013 1.439201 2.431302 0.000000 6.072917 1.424764 5.926542 5.311743 3.045678 3.820127 4.989695 2.561438 0.000000 7.073432 2.432963 6.685899 6.624910 4.454366 4.831650 6.138040 3.779328 1.433811 0.000000 2.200777 3.216504 1.364028 3.608829 3.839097 1.434131 2.273377 2.694049 4.633015 5.328901 0.000000 6.693499 2.499252 6.811085 5.407143 2.951311 4.545557 5.443879 3.119476 1.419745 2.475999 5.620929 0.000000 1.461252 6.121326 2.488279 3.099799 5.229863 3.689255 2.551617 4.945422 7.474604 8.518834 3.594809 7.995028 0.000000 8.413156 3.723138 8.084272 7.751838 5.426120 6.157427 7.404340 4.990424 2.444147 1.412896 6.731662 2.822082 9.844336 0.000000 6.970926 2.865485 6.295922 7.058365 5.229459 4.876126 6.293166 4.215038 2.577145 1.521262 4.948074 3.877548 8.430370 2.545509 0.000000 8.103328 3.772869 8.188442 6.760598 4.305066 5.942554 6.851786 4.524379 2.447717 2.844493 6.964233 1.410405 9.403299 2.437355 4.365669 0.000000 3.597537 3.639738 4.521700 1.358536 1.373577 2.728235 2.262600 2.358198 4.415944 5.815152 4.110409 4.252690 4.431003 6.798168 6.504064 5.547424 0.000000 8.878553 4.259114 8.758961 7.826981 5.384223 6.639104 7.725780 5.307021 2.835520 2.467985 7.451467 2.452909 10.252398 1.413557 3.856665 1.412131 6.703742 0.000000 4.670767 1.021413 4.175017 4.761605 3.275601 2.524841 3.940195 2.026181 2.068022 2.515229 2.814966 3.370631 6.131436 3.922507 2.353148 4.515707 4.384354 4.745236 0.000000 3.227108 3.304086 2.111376 4.656608 4.532292 2.296136 3.346632 3.234421 4.622425 5.027004 1.089497 5.802488 4.548665 6.437311 4.357623 7.052995 5.023549 7.334640 2.591258 0.000000 6.222128 2.726959 6.555796 4.624866 2.205458 4.246739 4.891529 2.825243 2.165028 3.453812 5.501152 1.090843 7.421678 3.912685 4.740454 2.189840 3.370252 3.450114 3.727686 5.883982 0.000000 2.113833 6.668514 2.799784 3.846021 5.904851 4.267213 3.257792 5.555891 8.033872 9.022355 3.992622 8.605450 1.102614 10.362350 8.852166 10.008374 5.146540 10.818369 6.606888 4.844508 8.065582 0.000000 2.114060 6.669796 2.801539 3.844635 5.905274 4.268133 3.257543 5.556831 8.036621 9.023420 3.994908 8.611282 1.102634 10.365124 8.849629 10.015237 5.145811 10.823784 6.607310 4.847657 8.072534 1.796485 0.000000 2.078443 6.343106 3.372617 2.653296 5.036597 4.002092 2.637407 5.048044 7.608974 8.775347 4.269128 7.937103 1.101091 10.035097 8.870554 9.324146 4.006196 10.294347 6.524427 5.305547 7.237062 1.802674 1.802656 0.000000 9.227993 4.594672 8.775117 8.738838 6.464603 6.993033 8.300372 5.923632 3.435948 2.164121 7.411321 3.918734 10.677463 1.096652 2.728484 3.431824 7.838155 2.176636 4.608426 6.981280 5.009308 11.162612 11.164398 10.937772 0.000000 6.566620 2.878254 5.824550 6.839555 5.209758 4.580906 5.988905 4.102671 2.925181 2.197061 4.516087 4.262583 8.007526 3.288902 1.109433 4.899523 6.404768 4.520566 2.215106 3.876739 5.010591 8.498733 8.303343 8.499882 3.499579 0.000000 6.566907 2.881149 5.819361 6.848151 5.220466 4.582212 5.993060 4.108425 2.927881 2.197513 4.509500 4.265026 8.008248 3.287096 1.109579 4.900200 6.416090 4.519390 2.211425 3.862610 5.014316 8.306438 8.494676 8.503331 3.496193 1.794072 0.000000 8.025765 3.951947 7.281672 8.159927 6.288779 5.965138 7.386936 5.311813 3.483401 2.168615 5.954184 4.644561 9.481151 2.626681 1.102205 4.854391 7.583549 4.039191 3.447688 5.270977 5.602046 9.877653 9.874370 9.951390 2.342677 1.775096 1.774562 0.000000 4.521949 4.489704 5.552564 2.088835 2.091039 3.821695 3.259640 3.322281 5.033603 6.465288 5.201850 4.570903 5.150433 7.295131 7.317414 5.716970 1.094003 6.995194 5.325495 6.116248 3.547979 5.858491 5.857576 4.533129 8.370993 7.274406 7.287853 8.369030 0.000000 8.712186 4.660447 8.937989 7.115390 4.720983 6.646270 7.399152 5.207325 3.436088 3.940167 7.777608 2.166473 9.936019 3.434321 5.461358 1.095692 5.817282 2.179628 5.485781 7.964295 2.516653 10.563520 10.572073 9.744600 4.342583 5.975103 5.975992 5.929836 5.779920 0.000000 9.967368 5.354091 9.853207 8.852492 6.398148 7.731560 8.800554 6.389409 3.930699 3.455287 8.542614 3.447027 11.333884 2.180023 4.725114 2.184037 7.688273 1.095191 5.818480 8.402775 4.361378 11.901029 11.907186 11.352629 2.507211 5.412577 5.410517 4.710934 7.899538 2.521306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0920637 0.2163263 0.1809822</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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 46777 LenC2= 7989 LenP2D= 26286.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 6.49D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31.</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">-775.654921076949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.698813777972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043892701023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.859557882639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160744104667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.885250624786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025692742147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.906973699275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021723074489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908861212002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001887512728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908990470748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129258746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.909001253006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010782258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.909004049489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002796483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997553366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006496123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997744933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997709234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997953919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997967056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997967519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997967598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.908997967585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-775.908997968</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">7.724415150513e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.223893077013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.465935903053e+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=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   402653184 MDV=   175201612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201612 LenY=   175158735</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.18257347e-01 -8.24361068e-01 1.08100334e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001696200 0.021098645 -0.005657973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009286309 0.007248474 -0.004936858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010209894 -0.023252303 0.005948941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013754484 -0.007143135 0.001635966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000661957 -0.000845721 0.000362730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010816151 0.003464560 -0.001236221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012715895 0.004707775 -0.001038721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002818834 0.002594866 0.001199543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011351670 -0.006715195 0.002478387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522727 -0.000176034 0.000095289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101585 0.016394961 -0.004475299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007284440 0.009702190 0.005199439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003668466 -0.000088155 -0.000143467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005053627 -0.001515478 -0.000958881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002439934 -0.008426137 -0.006236755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001102057 0.008781640 0.002121351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008155407 -0.002176641 0.000529806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012234440 0.002625137 -0.000912048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001852039 0.000429527 -0.001376014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001785184 -0.009630155 0.002613415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012748 -0.002548805 -0.001215919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002452182 0.000201231 0.000961192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002510680 -0.000251085 -0.000730383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004811323 -0.004320420 0.001391326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288803 -0.003606703 -0.001853075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553980 -0.005411735 0.004322694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004889717 -0.000532773 -0.001388138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003006949 0.000487889 0.000593696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001773282 -0.006234099 0.001510058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000918265 0.003747108 0.001446560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004737869 0.001390570 -0.000250639</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023252303</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006060802</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623425275</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916649199229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025773954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916622760394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026438835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916621354002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001406393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623296391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001942389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623268481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623318308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623321921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623322233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623322250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916623322250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-775.916623322</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.722227842340e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.212651958974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.460334641386e+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=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   402653184 MDV=   175201612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201612 LenY=   175158735</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.722227842340D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2469.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T10:03:21.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.150428 -0.472171 -0.003830 -0.036287 -0.091584 -0.022646 0.124834 0.225997 0.305879 0.293473 -0.423755 -0.320026 -0.607598 -0.397985 -0.850782 -0.249633 -0.354688 -0.241983 0.321958 0.258205 0.281604 0.247246 0.247409 0.261578 0.235605 0.225622 0.243790 0.244924 0.242232 0.232316 0.230726</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.15925 0.83097 0.83433 0.70893 0.99075 0.92121 1.14026 0.10786 0.07665 0.39630 1.15908 0.83116 0.81818 0.75959 0.97004 0.99559 1.16687 0.10007 0.18123 0.47037 1.16011 0.83000 0.91454 0.81690 1.01432 0.90495 0.88755 0.10238 0.08822 0.29191 1.15976 0.83031 0.88743 0.74517 1.07426 0.96765 0.88680 0.16229 0.02915 0.30069 1.15968 0.83037 0.87911 0.74857 1.09406 0.96001 0.89559 0.21205 0.01010 0.32247 1.17419 0.81397 0.74342 0.46102 0.90695 0.90186 0.85890 -0.04288 -0.06018 0.26060 1.17429 0.81405 0.76794 0.25543 0.86772 0.89159 0.83070 0.05984 -0.01115 0.20256 1.17437 0.81405 0.77196 0.25733 0.88123 0.88606 0.78917 0.01763 -0.00331 0.17634 1.17438 0.81399 0.76104 0.36181 0.80178 0.94965 0.82108 -0.05971 -0.11038 0.20249 1.17435 0.81398 0.75032 0.39886 0.91741 0.87872 0.79404 -0.09628 -0.12170 0.22410 1.17432 0.81411 0.75737 0.55154 0.84996 0.94243 0.82088 0.10971 0.15608 0.24564 1.17435 0.81403 0.75354 0.54465 0.94977 0.91754 0.76040 0.04144 0.12882 0.23783 1.17422 0.81438 0.73671 0.69996 0.76237 0.97138 0.96841 0.07940 0.19584 0.20730 1.17440 0.81406 0.75364 0.53906 0.91589 0.92890 0.76614 0.09084 0.14736 0.25481 1.17418 0.81429 0.72012 0.74739 0.93391 0.88044 0.91817 0.29592 0.16195 0.20733 1.17441 0.81412 0.75386 0.54458 0.91514 0.93703 0.75333 -0.01904 0.11987 0.24890 1.17447 0.81417 0.78337 0.46673 0.84077 0.96372 0.74932 0.20664 0.14632 0.20989 1.17440 0.81417 0.75384 0.52337 0.93635 0.90814 0.76472 0.13742 -0.01065 0.24852 0.49884 0.16078 0.51295 0.23117 0.50451 0.17335 0.50920 0.24398 0.50920 0.24398 0.50482 0.23192 0.51692 0.25526 0.50751 0.26251 0.50753 0.26318 0.50996 0.24087 0.51579 0.23819 0.51579 0.25752 0.51582 0.25677</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.166517 -0.452176 -0.010855 -0.043515 -0.112022 -0.017845 0.147019 0.235173 0.283883 0.266199 -0.422039 -0.322383 -0.609968 -0.385098 -0.853699 -0.242189 -0.355393 -0.250267 0.340378 0.255882 0.322143 0.246828 0.246819 0.263256 0.227818 0.229980 0.229298 0.249169 0.246024 0.226684 0.227412</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">2.89781690e-01 -8.41656674e-01 -6.97628870e-02</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">0.7366 -2.1393 -0.1773</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2695</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4367 -101.2050 -109.8032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7389 -0.5412 0.6418</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0449 0.2766 -8.3215 -5.7389 -0.5412 0.6418</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.5914 11.5251 7.0480 47.8141 10.3805 2.4651 -16.0808 -0.4331 2.7734 4.8727</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5432.3960 -1275.9353 -136.6779 -39.0012 8.1277 -29.6156 -38.0321 19.3711 -50.1442 -1327.7017 -1137.0953 -261.1698 -16.6934 1.7906 1.2046</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">-775.9166233</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.066E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.365E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9812142,0.2056484,-6.1868626,-4.2667367,-0.4023717,0.4771363</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H13N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2897817 -0.8416567 -0.0697629</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="-3.91168202"
                        y3="-0.45336259"
                        z3="-0.03913629">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000060376 0.000048461 0.000087972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001800 -0.000041969 0.000002103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004716 -0.000124560 -0.000196308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000048287 0.000079287 0.000041046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000078581 0.000015102 0.000058617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000061672 -0.000076869 -0.000093612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000155495 -0.000041454 0.000016507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023987 0.000042659 -0.000028836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024186 -0.000018965 -0.000008202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008744 0.000030192 -0.000001799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008433 0.000061425 0.000167841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000131489 0.000009937 -0.000006955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000047713 -0.000030979 0.000017228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000032056 -0.000021244 -0.000003004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000041293 0.000038495 -0.000015673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022797 -0.000077560 0.000003004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000100561 -0.000043279 -0.000155482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000047666 0.000022326 -0.000017364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001735 -0.000004280 0.000021336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024460 0.000040927 0.000026953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000038703 0.000006236 -0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010086 -0.000009079 -0.000010011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018077 -0.000003309 0.000014494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015553 0.000017396 0.000003266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013548 0.000036243 0.000002146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000055604 0.000000311 -0.000022791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000055451 0.000029874 0.000039310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000023911 -0.000009437 0.000031112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012335 0.000040514 0.000043365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006078 -0.000016798 -0.000019030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000036311 0.000000395 0.000005839</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.78326087"
                        y3="-0.47838029"
                        z3="-0.05880938"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.52158482"
                        y3="-1.79230976"
                        z3="-0.15055803"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.83417709"
                        y3="1.7551335"
                        z3="0.13898704"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.38034669"
                        y3="1.61457756"
                        z3="0.11641968"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6532407"
                        y3="-0.43941334"
                        z3="-0.04626317"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.81819789"
                        y3="0.39020986"
                        z3="0.02647154"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39102887"
                        y3="0.25014599"
                        z3="0.00502042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.14940165"
                        y3="-0.07444234"
                        z3="-0.03766193"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.13007799"
                        y3="-1.11738051"
                        z3="-0.11745313"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15764693"
                        y3="-1.77745899"
                        z3="-0.15553715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55174096"
                        y3="1.28394871"
                        z3="0.05492654"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.32512537"
                        y3="-0.08419911"
                        z3="-0.00518383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.49580096"
                        y3="-0.75563309"
                        z3="-0.10282326"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7244919"
                        y3="-2.58024653"
                        z3="-0.21624401"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.92442806"
                        y3="1.60772252"
                        z3="0.06683102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.58116653"
                        y3="2.27873426"
                        z3="0.17677037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.90478771"
                        y3="0.59440618"
                        z3="-0.01189386"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6422316"
                        y3="-1.48702689"
                        z3="-0.13644889"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63059262"
                        y3="-2.72750447"
                        z3="-0.23696355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.78099665"
                        y3="2.05348599"
                        z3="0.11578687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.82759417"
                        y3="-0.40962492"
                        z3="-0.93113259"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.82257756"
                        y3="-0.55386532"
                        z3="0.85954505"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.38064887"
                        y3="1.01192619"
                        z3="0.08329558"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.25015572"
                        y3="-1.54927014"
                        z3="-0.16394214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.135688"
                        y3="-2.91453"
                        z3="0.66262266"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.12746718"
                        y3="-2.79194659"
                        z3="-1.12723758"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.61672888"
                        y3="-3.22551862"
                        z3="-0.26515468"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.51152487"
                        y3="3.36693692"
                        z3="0.26512979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.22352477"
                        y3="2.65935509"
                        z3="0.13859572"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.9704531"
                        y3="0.84683072"
                        z3="-0.00275783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.17259999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)17-12-10-7-16-18(2)13(10)15-8-14-12/h3-8,17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,18,16,14,12,11,17,10,6,9,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:31NNN2N2N2C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s9;s3s6;s9;s1;s10;s10;s12;s4s5;s14s16;s2;s11;s12;s13;s13;s13;s14;s15;s15;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H13N5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.91168"
                        y3="-0.45336"
                        z3="-0.03914"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.78326"
                        y3="-0.47838"
                        z3="-0.05881"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.52158"
                        y3="-1.79231"
                        z3="-0.15056"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.83418"
                        y3="1.75513"
                        z3="0.13899"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.38035"
                        y3="1.61458"
                        z3="0.11642"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65324"
                        y3="-0.43941"
                        z3="-0.04626"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8182"
                        y3="0.39021"
                        z3="0.02647"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39103"
                        y3="0.25015"
                        z3="0.00502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1494"
                        y3="-0.07444"
                        z3="-0.03766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.13008"
                        y3="-1.11738"
                        z3="-0.11745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15765"
                        y3="-1.77746"
                        z3="-0.15554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55174"
                        y3="1.28395"
                        z3="0.05493"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.32512"
                        y3="-0.0842"
                        z3="-0.00518"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.4958"
                        y3="-0.75563"
                        z3="-0.10282"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.72449"
                        y3="-2.58025"
                        z3="-0.21624"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.92443"
                        y3="1.60772"
                        z3="0.06683"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.58117"
                        y3="2.27873"
                        z3="0.17677"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.90479"
                        y3="0.59441"
                        z3="-0.01189"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.64223"
                        y3="-1.48703"
                        z3="-0.13645"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63059"
                        y3="-2.7275"
                        z3="-0.23696"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7810"
                        y3="2.05349"
                        z3="0.11579"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.82759"
                        y3="-0.40963"
                        z3="-0.93113"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.82258"
                        y3="-0.55387"
                        z3="0.85955"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.38065"
                        y3="1.01193"
                        z3="0.0833"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.25016"
                        y3="-1.54927"
                        z3="-0.16394"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.13569"
                        y3="-2.91453"
                        z3="0.66262"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.12747"
                        y3="-2.79195"
                        z3="-1.12724"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.61673"
                        y3="-3.22552"
                        z3="-0.26516"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.51153"
                        y3="3.36694"
                        z3="0.26513"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.22353"
                        y3="2.65936"
                        z3="0.1386"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.97045"
                        y3="0.84683"
                        z3="-0.00276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C13H13N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.17259999999987</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/C13H13N5/c1-9-5-3-4-6-11(9)17-12-10-7-16-18(2)13(10)15-8-14-12/h3-8,17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,18,16,14,12,11,17,10,6,9,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:31NNN2N2N2C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s9;s3s6;s9;s1;s10;s10;s12;s4s5;s14s16;s2;s11;s12;s13;s13;s13;s14;s15;s15;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29110.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=000255410-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=3GB</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">000255410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000205 0.000055 0.048217 0.012836</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">-2.340087e-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">1204.1778642495</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.911682"
                                 y3="-0.453363"
                                 z3="-0.039136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.783261"
                                 y3="-0.47838"
                                 z3="-0.058809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.521585"
                                 y3="-1.79231"
                                 z3="-0.150558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.834177"
                                 y3="1.755134"
                                 z3="0.138987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.380347"
                                 y3="1.614578"
                                 z3="0.11642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.653241"
                                 y3="-0.439413"
                                 z3="-0.046263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.818198"
                                 y3="0.39021"
                                 z3="0.026472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.391029"
                                 y3="0.250146"
                                 z3="0.00502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.149402"
                                 y3="-0.074442"
                                 z3="-0.037662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.130078"
                                 y3="-1.117381"
                                 z3="-0.117453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.157647"
                                 y3="-1.777459"
                                 z3="-0.155537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.551741"
                                 y3="1.283949"
                                 z3="0.054927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.325125"
                                 y3="-0.084199"
                                 z3="-0.005184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.495801"
                                 y3="-0.755633"
                                 z3="-0.102823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.724492"
                                 y3="-2.580247"
                                 z3="-0.216244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.924428"
                                 y3="1.607723"
                                 z3="0.066831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.581167"
                                 y3="2.278734"
                                 z3="0.17677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.904788"
                                 y3="0.594406"
                                 z3="-0.011894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.642232"
                                 y3="-1.487027"
                                 z3="-0.136449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.630593"
                                 y3="-2.727504"
                                 z3="-0.236964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.780997"
                                 y3="2.053486"
                                 z3="0.115787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.827594"
                                 y3="-0.409625"
                                 z3="-0.931133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.822578"
                                 y3="-0.553865"
                                 z3="0.859545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.380649"
                                 y3="1.011926"
                                 z3="0.083296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.250156"
                                 y3="-1.54927"
                                 z3="-0.163942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.135688"
                                 y3="-2.91453"
                                 z3="0.662623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.127467"
                                 y3="-2.791947"
                                 z3="-1.127238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.616729"
                                 y3="-3.225519"
                                 z3="-0.265155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.511525"
                                 y3="3.366937"
                                 z3="0.26513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.223525"
                                 y3="2.659355"
                                 z3="0.138596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.970453"
                                 y3="0.846831"
                                 z3="-0.002758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.17259999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)17-12-10-7-16-18(2)13(10)15-8-14-12/h3-8,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,18,16,14,12,11,17,10,6,9,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:31NNN2N2N2C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s9;s3s6;s9;s1;s10;s10;s12;s4s5;s14s16;s2;s11;s12;s13;s13;s13;s14;s15;s15;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.695051 0.000000 1.399060 4.501836 0.000000 2.463778 4.256003 3.625014 0.000000 4.095229 2.401075 4.641717 2.457956 0.000000 2.258495 2.436846 2.309094 2.498993 2.421901 0.000000 1.382616 3.705702 2.299888 1.369647 2.729521 1.432023 0.000000 3.590525 1.383395 3.741151 2.872613 1.369014 1.439201 2.431302 0.000000 6.072917 1.424765 5.926543 5.311743 3.045679 3.820127 4.989696 2.561439 0.000000 7.073432 2.432964 6.685899 6.624911 4.454366 4.831651 6.138040 3.779329 1.433811 0.000000 2.200777 3.216505 1.364028 3.608830 3.839098 1.434132 2.273377 2.694049 4.633015 5.328901 0.000000 6.693500 2.499252 6.811085 5.407143 2.951311 4.545557 5.443879 3.119477 1.419745 2.476000 5.620930 0.000000 1.461251 6.121326 2.488279 3.099799 5.229862 3.689254 2.551617 4.945422 7.474604 8.518834 3.594809 7.995027 0.000000 8.413156 3.723138 8.084272 7.751839 5.426121 6.157427 7.404340 4.990424 2.444147 1.412896 6.731662 2.822082 9.844336 0.000000 6.970926 2.865486 6.295922 7.058365 5.229460 4.876127 6.293166 4.215039 2.577145 1.521262 4.948074 3.877549 8.430370 2.545509 0.000000 8.103328 3.772869 8.188443 6.760597 4.305066 5.942554 6.851786 4.524379 2.447716 2.844494 6.964233 1.410405 9.403298 2.437355 4.365670 0.000000 3.597537 3.639738 4.521699 1.358535 1.373577 2.728234 2.262600 2.358198 4.415944 5.815152 4.110409 4.252690 4.431002 6.798169 6.504065 5.547425 0.000000 8.878553 4.259114 8.758961 7.826981 5.384224 6.639104 7.725780 5.307022 2.835520 2.467986 7.451467 2.452909 10.252398 1.413557 3.856666 1.412131 6.703743 0.000000 4.670767 1.021414 4.175017 4.761606 3.275601 2.524842 3.940195 2.026182 2.068022 2.515229 2.814967 3.370632 6.131436 3.922507 2.353148 4.515707 4.384355 4.745236 0.000000 3.227107 3.304087 2.111375 4.656608 4.532292 2.296136 3.346632 3.234420 4.622426 5.027004 1.089496 5.802489 4.548665 6.437311 4.357623 7.052995 5.023548 7.334640 2.591258 0.000000 6.222129 2.726959 6.555796 4.624866 2.205459 4.246739 4.891529 2.825244 2.165028 3.453812 5.501152 1.090843 7.421678 3.912685 4.740455 2.189840 3.370253 3.450114 3.727686 5.883982 0.000000 2.113833 6.668514 2.799784 3.846022 5.904851 4.267213 3.257792 5.555890 8.033872 9.022355 3.992622 8.605450 1.102614 10.362350 8.852166 10.008374 5.146539 10.818369 6.606888 4.844507 8.065582 0.000000 2.114060 6.669796 2.801539 3.844635 5.905274 4.268133 3.257543 5.556831 8.036622 9.023421 3.994908 8.611283 1.102634 10.365125 8.849630 10.015238 5.145811 10.823785 6.607311 4.847657 8.072534 1.796485 0.000000 2.078443 6.343106 3.372617 2.653296 5.036597 4.002092 2.637407 5.048044 7.608975 8.775347 4.269128 7.937104 1.101091 10.035097 8.870555 9.324146 4.006196 10.294348 6.524427 5.305546 7.237063 1.802674 1.802655 0.000000 9.227994 4.594672 8.775118 8.738838 6.464604 6.993034 8.300372 5.923632 3.435948 2.164121 7.411321 3.918734 10.677462 1.096652 2.728485 3.431824 7.838155 2.176636 4.608426 6.981280 5.009308 11.162612 11.164399 10.937772 0.000000 6.566620 2.878255 5.824550 6.839555 5.209759 4.580907 5.988905 4.102672 2.925182 2.197060 4.516087 4.262584 8.007526 3.288902 1.109433 4.899524 6.404768 4.520566 2.215105 3.876739 5.010591 8.498733 8.303344 8.499882 3.499579 0.000000 6.566907 2.881150 5.819361 6.848152 5.220467 4.582213 5.993060 4.108426 2.927882 2.197514 4.509500 4.265026 8.008248 3.287097 1.109579 4.900201 6.416090 4.519391 2.211425 3.862610 5.014317 8.306438 8.494677 8.503332 3.496194 1.794073 0.000000 8.025765 3.951948 7.281672 8.159928 6.288780 5.965139 7.386936 5.311814 3.483402 2.168615 5.954184 4.644562 9.481151 2.626682 1.102205 4.854392 7.583549 4.039191 3.447688 5.270977 5.602046 9.877653 9.874371 9.951390 2.342678 1.775097 1.774563 0.000000 4.521949 4.489704 5.552564 2.088834 2.091038 3.821695 3.259640 3.322282 5.033603 6.465289 5.201850 4.570903 5.150432 7.295131 7.317415 5.716970 1.094003 6.995194 5.325495 6.116248 3.547979 5.858491 5.857576 4.533129 8.370993 7.274407 7.287853 8.369030 0.000000 8.712187 4.660447 8.937990 7.115390 4.720984 6.646271 7.399152 5.207326 3.436088 3.940168 7.777608 2.166473 9.936019 3.434321 5.461359 1.095691 5.817283 2.179629 5.485781 7.964295 2.516653 10.563520 10.572073 9.744600 4.342583 5.975103 5.975993 5.929836 5.779921 0.000000 9.967368 5.354091 9.853207 8.852492 6.398148 7.731560 8.800554 6.389409 3.930699 3.455288 8.542614 3.447026 11.333883 2.180023 4.725114 2.184037 7.688273 1.095191 5.818480 8.402775 4.361377 11.901028 11.907187 11.352629 2.507211 5.412577 5.410518 4.710934 7.899538 2.521306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H13N5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.878688"
                                 y3="0.452465"
                                 z3="-0.004535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.81635"
                                 y3="0.444072"
                                 z3="0.002702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.478591"
                                 y3="1.79308"
                                 z3="-0.011139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.817716"
                                 y3="-1.771121"
                                 z3="0.009856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.362873"
                                 y3="-1.647464"
                                 z3="0.011141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.620397"
                                 y3="0.422342"
                                 z3="-0.000712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.791533"
                                 y3="-0.401746"
                                 z3="0.002162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.36336"
                                 y3="-0.278467"
                                 z3="0.00438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.179485"
                                 y3="0.029573"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.167881"
                                 y3="1.068253"
                                 z3="0.005574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.114785"
                                 y3="1.768532"
                                 z3="-0.009995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.571765"
                                 y3="-1.334869"
                                 z3="-0.009306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.294853"
                                 y3="0.092285"
                                 z3="-0.006429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.530932"
                                 y3="0.696321"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.773121"
                                 y3="2.53736"
                                 z3="0.016816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.942061"
                                 y3="-1.668783"
                                 z3="-0.014911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.568641"
                                 y3="-2.305361"
                                 z3="0.014133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.929928"
                                 y3="-0.659716"
                                 z3="-0.010687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.682835"
                                 y3="1.456721"
                                 z3="0.001694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.580631"
                                 y3="2.718084"
                                 z3="-0.015712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.795315"
                                 y3="-2.101066"
                                 z3="-0.011582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.789596"
                                 y3="0.491268"
                                 z3="-0.907429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.794072"
                                 y3="0.498146"
                                 z3="0.889037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.358559"
                                 y3="-1.006954"
                                 z3="-0.002348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.291164"
                                 y3="1.486688"
                                 z3="0.00352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.181526"
                                 y3="2.807835"
                                 z3="0.915538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.182943"
                                 y3="2.822511"
                                 z3="-0.878474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.67012"
                                 y3="3.177844"
                                 z3="0.022146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.50713"
                                 y3="-3.397621"
                                 z3="0.019365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.233371"
                                 y3="-2.725015"
                                 z3="-0.022209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.99373"
                                 y3="-0.920002"
                                 z3="-0.015226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H13N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.17259999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)17-12-10-7-16-18(2)13(10)15-8-14-12/h3-8,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,18,16,14,12,11,17,10,6,9,8,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:31NNN2N2N2C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s9;s3s6;s9;s1;s10;s10;s12;s4s5;s14s16;s2;s11;s12;s13;s13;s13;s14;s15;s15;s15;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0920635 0.2163263 0.1809822</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= 9045 NPrTT= 46777 LenC2= 7989 LenP2D= 26286.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 6.49D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31.</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">-775.673655512238</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.716065582558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042410070320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.873834102940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157768520382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.881221138922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007387035982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.914773591892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033552452970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916452000648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001678408757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916627507647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175506999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916641552285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014044638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916644500931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002948646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643126214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001374717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643113007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643305096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643419194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643438053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643439218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643439284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643439298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.916643439286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-775.916643439</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.722226262473e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.212651555996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.460334422060e+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=231886681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148732 IEndB=      148732 NGot=   402653184 MDV=   175201272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201272 LenY=   175158395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652664 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=231747251.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 8.63D+02 2.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 2.63D+02 3.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 1.03D+00 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 3.84D-04 1.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 8.77D-08 3.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 8.30D-12 2.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.60D-15 4.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 461 with 96 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 191.72 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">309.215 6.328 188.626 0.102 -0.008 77.327</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">574.281 14.336 408.366 0.205 -0.176 120.060</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">PT1850.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T10:11:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.08404 -14.05475 -14.04144 -14.00888 -14.00267 -10.00599 -9.98176 -9.96863 -9.95610 -9.94406 -9.93944 -9.93140 -9.92308 -9.91180 -9.90675 -9.90353 -9.90255 -9.89644 -0.97920 -0.92001 -0.88571 -0.81907 -0.78232 -0.77644 -0.73443 -0.70726 -0.68164 -0.65394 -0.63288 -0.62160 -0.59370 -0.57113 -0.54573 -0.52644 -0.51008 -0.49152 -0.46931 -0.46277 -0.43964 -0.43402 -0.41030 -0.40895 -0.40607 -0.40270 -0.39363 -0.38850 -0.38156 -0.36881 -0.36134 -0.35748 -0.35639 -0.33573 -0.31505 -0.31211 -0.30320 -0.27052 -0.26062 -0.24764 -0.24359 -0.22432 -0.22178 -0.21125 -0.18941</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08250 -0.04778 -0.03464 -0.02129 -0.00758 0.02886 0.08078 0.08745 0.08963 0.09574 0.10573 0.10646 0.11056 0.11512 0.13175 0.13694 0.13824 0.14110 0.14523 0.15017 0.15908 0.16489 0.16748 0.17163 0.18742 0.19497 0.21000 0.21578 0.21831 0.23006 0.23120 0.23902 0.24215 0.25129 0.25430 0.25531 0.27272 0.27901 0.28278 0.28826 0.28953 0.29608 0.30888 0.31405 0.31619 0.32653 0.33977 0.34259 0.34847 0.35065 0.36252 0.36931 0.37532 0.37930 0.38551 0.39150 0.39471 0.40077 0.40331 0.41358 0.42070 0.43470 0.43761 0.44933 0.47996 0.48057 0.48517 0.50088 0.50664 0.52203 0.52619 0.53697 0.54914 0.56099 0.58541 0.58788 0.60463 0.60610 0.61871 0.62569 0.63786 0.66370 0.66799 0.67012 0.70638 0.71279 0.71399 0.71868 0.74144 0.79332 0.83296 0.85299 0.86340 0.88673 0.90632 0.91423 0.93414 0.95063 0.96697 0.97176 0.99910 1.01488 1.03618 1.04798 1.05141 1.05758 1.06856 1.07986 1.09263 1.12002 1.15946 1.16773 1.18346 1.18492 1.21463 1.21907 1.25347 1.33445 1.35805 1.37354 1.39793 1.44707 1.46458 1.49162 1.55705 22.29110 22.35718 22.47765 22.54135 22.55120 22.56952 22.58307 22.59948 22.62202 22.66114 22.69521 22.71199 22.78573 31.43577 31.48116 31.49422 31.53325 31.55923</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.166542 -0.452128 -0.010842 -0.043605 -0.112137 -0.017827 0.147118 0.235238 0.283829 0.266137 -0.422048 -0.322364 -0.609943 -0.385061 -0.853697 -0.242197 -0.355392 -0.250250 0.340373 0.255873 0.322167 0.246828 0.246815 0.263241 0.227811 0.229989 0.229304 0.249169 0.246028 0.226703 0.227410</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.166542 -0.111755 -0.010842 -0.043605 -0.112137 -0.017827 0.147118 0.235238 0.283829 0.266137 -0.166174 -0.000197 0.146940 -0.157250 -0.145236 -0.015494 -0.109363 -0.022840</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">-2.96113329e-01 8.42365630e-01 -3.75949235e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.09214967e+02 6.32763946e+00 1.88625703e+02 1.01589714e-01 -8.07830275e-03 7.73266844e+01</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">-0.0006 -0.0003 0.0004 4.2916 9.1969 10.6566 34.8607 45.5460 90.2986</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">34.3266 45.5220 90.2891 96.9875 112.9515 173.0718 176.0883 199.2962 202.1820 224.2910 247.2427 270.9564 285.7937 315.0463 408.7380 447.8144 483.6345 521.8649 531.7684 534.0296 544.0679 582.6349 612.7139 629.7993 643.4208 670.8375 730.0399 731.2662 743.9051 768.0883 784.7736 790.0644 820.0498 820.2506 880.4436 884.7597 932.3467 956.8242 957.0880 979.3820 1005.0806 1015.0383 1042.5313 1044.4405 1103.7684 1128.8548 1129.1309 1172.9718 1178.2874 1194.4035 1215.0017 1240.3713 1266.1554 1297.0700 1299.0037 1332.4691 1353.3393 1367.1655 1393.2700 1400.0250 1418.9060 1438.3524 1443.7767 1452.9566 1467.2785 1468.6521 1484.0983 1487.8230 1493.2793 1521.0548 1540.0389 1577.1445 1604.9002 1622.4240 2950.4591 3006.0321 3018.1517 3087.6923 3099.1733 3121.6254 3126.6835 3136.8354 3160.5205 3164.0078 3186.3673 3207.4434 3544.5913</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.5448 4.4064 4.7140 1.3103 2.2687 3.3133 4.5711 1.0965 4.8638 4.4735 4.5102 3.5628 4.5968 4.4067 3.1204 3.0107 5.6696 5.7395 2.5310 6.2543 3.7906 6.6451 1.7086 4.3437 7.1430 5.7426 7.0061 2.9592 6.2551 1.3351 2.5575 5.9340 4.4221 2.2091 6.7253 1.2959 1.4397 2.9546 1.3613 1.5648 1.3010 4.3851 1.5247 2.1372 2.0808 2.8036 1.3133 1.1074 2.2056 2.1049 2.2499 4.1867 3.2452 1.5911 5.5021 4.4683 3.2236 3.4597 1.5064 1.7899 1.7708 2.3856 2.2811 2.0606 1.7033 1.0427 1.0448 1.2969 1.5754 3.0788 6.9339 5.3885 3.6174 4.5071 1.0403 1.0330 1.0979 1.0942 1.1026 1.0872 1.1017 1.0901 1.0983 1.0922 1.0956 1.0972 1.0750</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0032 0.0054 0.0226 0.0073 0.0171 0.0585 0.0835 0.0257 0.1171 0.1326 0.1624 0.1541 0.2212 0.2577 0.3071 0.3557 0.7813 0.9210 0.4217 1.0509 0.6611 1.3291 0.3779 1.0151 1.7423 1.5226 2.2000 0.9323 2.0395 0.4641 0.9280 2.1823 1.7521 0.8757 3.0716 0.5977 0.7373 1.5937 0.7347 0.8843 0.7743 2.6619 0.9764 1.3736 1.4936 2.1050 0.9865 0.8977 1.8042 1.7692 1.9569 3.7951 3.0653 1.5771 5.4701 4.6742 3.4786 3.8100 1.7229 2.0670 2.1006 2.9078 2.8015 2.5630 2.1606 1.3251 1.3559 1.6915 2.0698 4.1968 9.6892 7.8969 5.4896 6.9899 5.3354 5.4999 5.8926 6.1466 6.2399 6.2421 6.3459 6.3196 6.4638 6.4421 6.5540 6.6502 7.9579</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0186 0.2618 0.1920 0.5602 1.3951 0.0030 0.4833 1.8560 4.6282 0.4073 9.7986 3.6177 0.6207 3.0274 1.6271 7.7170 0.1534 1.9694 12.9814 12.8025 6.0859 0.0925 25.8390 5.3290 21.0118 10.3482 33.6041 2.1946 2.0831 78.8016 47.4440 2.3622 2.9937 7.1277 15.0896 2.6799 10.9171 16.2708 3.0275 3.4902 2.3045 13.0250 6.8619 27.1912 6.9817 11.3127 1.0635 0.3511 26.0109 5.0551 7.2575 2.9587 37.7891 4.2533 79.4951 62.9228 14.5631 14.5693 25.2932 30.1227 12.4725 5.6918 177.8332 10.1586 19.8911 16.6792 15.4428 39.9240 186.6123 19.9272 422.9197 401.8594 234.5991 42.8400 29.0870 54.1498 22.7117 18.3900 17.7386 9.9822 3.0211 19.0840 30.0205 18.9373 21.3953 2.3319 44.4826</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.27 0.00 0.00 0.22 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 0.20 0.02 0.09 0.11 -0.02 -0.09 0.11 0.00 0.00 -0.05 0.00 0.00 -0.10 0.01 0.12 -0.31 0.00 -0.11 -0.31 0.00 0.00 -0.34 0.00 0.00 -0.27 0.00 0.00 0.33 0.00 0.00 0.18 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 0.24 0.00 0.00 0.25 0.00 0.00 0.20 -0.12 0.01 -0.33 0.11 -0.01 -0.33 0.00 0.00 -0.29 0.00 0.00 -0.29 -0.09 0.04 -0.01 0.09 -0.03 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.29 -0.05 0.08 0.00 0.01 -0.14 0.00 -0.14 0.05 0.00 0.08 0.00 0.00 0.06 -0.14 0.00 -0.03 -0.08 0.00 0.01 0.00 0.00 0.01 -0.14 0.00 0.00 -0.06 0.00 0.08 0.02 0.00 -0.14 -0.05 0.00 -0.09 -0.03 0.00 -0.01 0.21 0.00 0.05 0.12 0.00 0.21 -0.02 0.00 -0.12 0.08 0.00 0.11 -0.07 0.00 -0.05 0.15 0.00 0.05 -0.14 0.00 -0.21 -0.09 -0.01 -0.15 -0.09 0.01 -0.05 0.26 0.01 -0.06 0.25 0.01 0.09 0.22 0.00 0.11 0.18 -0.01 0.23 -0.07 0.00 0.23 -0.07 0.00 0.26 0.06 0.00 0.17 -0.07 0.00 -0.21 0.10 0.00 -0.06 0.23 -0.01 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.07 0.17 0.45 0.38 -0.17 -0.45 0.39 0.00 0.00 -0.43 0.00 0.00 -0.06 -0.03 0.00 0.04 0.02 0.00 0.04 0.00 0.00 -0.01 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