<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258690</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="-0.83767"
                        y3="-0.60308"
                        z3="0.44403"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.1751"
                        y3="1.06582"
                        z3="-0.36566"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.35738"
                        y3="0.10966"
                        z3="0.23088"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.15216"
                        y3="-0.01517"
                        z3="0.72812"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.36533"
                        y3="-0.85159"
                        z3="-0.12668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59663"
                        y3="-1.97103"
                        z3="0.18371"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.73464"
                        y3="-2.1451"
                        z3="-0.14709"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.84681"
                        y3="0.4512"
                        z3="-0.57774"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64653"
                        y3="1.48534"
                        z3="0.33581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67833"
                        y3="-0.40809"
                        z3="-0.37274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.94838"
                        y3="1.88033"
                        z3="0.08335"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9563"
                        y3="0.94385"
                        z3="-0.26689"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.78334"
                        y3="-0.76247"
                        z3="1.25927"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.02428"
                        y3="0.84303"
                        z3="1.42736"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3783"
                        y3="-2.7045"
                        z3="0.26779"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.22735"
                        y3="-3.06751"
                        z3="-0.37771"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.19741"
                        y3="1.18316"
                        z3="-1.11192"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.96173"
                        y3="-0.40915"
                        z3="-1.27591"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.12406"
                        y3="2.19963"
                        z3="0.60208"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.44948"
                        y3="-1.12654"
                        z3="-0.64047"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.21819"
                        y3="2.93339"
                        z3="0.15087"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.96352"
                        y3="1.3100"
                        z3="-0.45381"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.11239"
                        y3="1.89253"
                        z3="0.21914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.81594"
                        y3="0.41986"
                        z3="0.0830"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C10H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/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-7454.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=000258690.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">000258690</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 4 6 8 23 24 5 9 8 13 14 7 10 7 15 16 17 18 11 19 12 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4077 1.4677 1.4132 1.4789 1.0146 1.0145 1.438 1.4097 1.5509 1.1131 1.1144 1.4392 1.4076 1.3828 1.0752 1.0709 1.1148 1.1139 1.3837 1.0839 1.3843 1.0874 1.4197 1.0892 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 4 8 8 23 1 1 5 1 1 1 8 8 13 3 3 7 1 1 7 5 5 6 2 2 2 4 4 17 3 3 11 5 5 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 6 6 23 24 24 5 9 9 8 13 14 13 14 14 7 10 10 7 15 15 6 16 16 4 17 18 17 18 18 11 19 19 12 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">125.9315 108.5066 125.1791 111.4557 111.4787 107.6353 107.1132 131.0703 121.8089 111.0146 109.3472 109.0962 110.4689 110.3744 106.4211 107.2866 119.1237 133.5897 109.2769 121.4612 129.2543 107.7801 125.1406 127.0791 113.986 108.6048 108.5546 109.8762 109.9797 105.4787 117.258 121.0349 121.707 118.7952 119.7601 121.4447 121.6461 119.8519 118.502 121.3675 120.0983 118.5341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 4 6 6 3 3 3 6 6 6 3 3 4 4 23 23 23 24 24 24 1 1 9 9 1 1 5 5 1 1 1 13 13 13 14 14 14 3 3 10 10 3 3 7 7 1 1 15 15 3 3 19 19 5 5 20 20 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 3 3 3 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">5 9 5 9 8 13 14 8 13 14 7 15 7 15 4 17 18 4 17 18 7 10 7 10 11 19 11 19 2 17 18 2 17 18 2 17 18 6 16 6 16 12 20 12 20 5 16 5 16 12 21 12 21 11 22 11 22 10 22 10 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-175.0401 5.9783 -1.8695 179.149 81.6367 -156.2279 -40.2119 -90.4334 31.702 147.718 1.9258 -178.9882 175.1605 -5.7535 60.6583 -62.1903 -176.3969 -59.6368 177.5146 63.3081 1.147 -178.7962 -179.7565 0.3003 178.686 -1.4139 -0.1687 179.7315 -179.5216 -57.3696 58.3138 58.998 -178.85 -63.1666 -58.4221 63.7299 179.4133 0.0133 -179.8441 179.9449 0.0875 -0.2319 179.787 179.8429 -0.1382 -1.1785 178.6754 179.8284 -0.3177 -0.0228 179.9086 -179.9223 0.0091 0.0481 -179.9164 -179.9712 0.0643 0.0847 -179.9503 -179.8476 0.1174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4414 LenP2D= 15561.</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= 144 RedAO= T EigKep= 6.26D-04 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 7 out of a maximum of 138</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="66">0.00230 0.00573 0.00711 0.00851 0.01246 0.01728 0.01740 0.01842 0.01973 0.02031 0.02043 0.02075 0.02134 0.02148 0.02193 0.03277 0.03858 0.04024 0.04401 0.05215 0.05474 0.09258 0.09698 0.12529 0.12927 0.13028 0.15972 0.16000 0.16000 0.16000 0.16003 0.16068 0.16218 0.21158 0.22019 0.22470 0.22820 0.23018 0.24505 0.24740 0.24884 0.27152 0.32092 0.32151 0.32177 0.32245 0.34127 0.34926 0.35071 0.35156 0.35316 0.35641 0.36659 0.37222 0.37734 0.39446 0.41262 0.41425 0.41961 0.42666 0.43194 0.45220 0.45859 0.47127 0.47346 0.48773</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29303500D-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">0.00042730 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00001032 0.00001032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">2.65490 2.77412 2.65640 2.76883 1.93025 1.93041 2.72708 2.67236 2.95546 2.09071 2.09198 2.73584 2.68439 2.63296 2.05900 2.05694 2.08948 2.09030 2.66374 2.07049 2.66094 2.07071 2.69708 2.07089 2.07073 2.19522 1.89071 2.19355 2.03077 2.03038 1.98268 1.87871 2.27227 2.13217 1.97690 1.89702 1.90552 1.90539 1.90696 1.86897 1.86741 2.07668 2.33908 1.91950 2.09927 2.26436 1.86838 2.21672 2.19808 1.99563 1.90217 1.90407 1.90233 1.89754 1.85711 2.05133 2.12716 2.10470 2.07735 2.10245 2.10338 2.11562 2.08440 2.08316 2.11321 2.09099 2.07898 -3.06441 0.08699 -0.01122 3.14018 1.43400 -2.72822 -0.69509 -1.60423 0.51674 2.54986 0.01131 -3.14069 3.06461 -0.08739 1.22236 -0.91112 -2.93213 -1.18701 2.96270 0.94168 0.00711 -3.13141 3.13986 0.00134 3.12854 -0.01403 -0.00202 3.13860 -3.13705 -1.00366 1.01388 1.02986 -3.11993 -1.10239 -1.00876 1.12463 -3.14102 -0.00032 -3.13610 3.13754 0.00176 -0.00039 3.14091 -3.13790 0.00340 -0.00668 3.12918 -3.13659 -0.00073 0.00180 3.14143 -3.13883 0.00080 0.00021 -3.14092 -3.14109 0.00096 -0.00094 3.14019 -3.14057 0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00009 0.00006 -0.00007 0.00002 0.00005 0.00006 -0.00008 0.00001 -0.00009 -0.00001 -0.00003 0.00008 0.00002 0.00004 0.00006 0.00005 -0.00004 -0.00003 -0.00004 0.00006 -0.00002 0.00004 0.00007 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00005 0.00001 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00000 -0.00003 0.00003 0.00027 0.00023 0.00023 -0.00002 0.00005 -0.00011 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00006 0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00067 -0.00067 -0.00059 -0.00002 0.00002 -0.00001 -0.00003 -0.00006 -0.00009 0.00012 0.00008 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00007 0.00006 -0.00003 -0.00018 -0.00019 0.00017 0.00018 0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00004 -0.00004 -0.00002 0.00005 -0.00004 -0.00041 0.00013 -0.00070 -0.00016 -0.00001 0.00009 -0.00003 0.00032 0.00042 0.00030 0.00013 0.00025 -0.00015 -0.00003 -0.00137 -0.00142 -0.00130 0.00107 0.00101 0.00114 0.00098 0.00056 0.00049 0.00007 -0.00065 -0.00042 -0.00004 0.00018 0.00007 -0.00006 0.00021 0.00008 -0.00005 0.00022 0.00000 -0.00013 0.00014 -0.00089 -0.00043 -0.00038 0.00008 -0.00009 0.00018 -0.00064 -0.00037 0.00048 0.00002 0.00035 -0.00011 0.00003 0.00010 -0.00019 -0.00013 0.00008 0.00012 -0.00020 -0.00015 -0.00005 -0.00009 -0.00011 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00023 0.00024 -0.00013 0.00000 -0.00002 -0.00001 -0.00019 0.00002 -0.00030 -0.00002 -0.00009 0.00016 0.00003 0.00010 0.00011 0.00010 -0.00008 -0.00004 -0.00015 0.00013 -0.00010 0.00008 0.00016 0.00004 0.00001 0.00006 -0.00001 -0.00011 0.00021 0.00026 -0.00001 0.00012 -0.00019 0.00007 -0.00010 -0.00002 0.00011 -0.00003 0.00001 0.00003 -0.00001 0.00009 -0.00008 0.00006 -0.00031 0.00025 -0.00016 -0.00010 0.00026 0.00020 0.00004 0.00008 -0.00026 -0.00030 0.00024 -0.00009 0.00000 0.00009 -0.00015 -0.00006 0.00020 0.00001 0.00007 -0.00009 0.00006 0.00015 -0.00021 0.00045 0.00070 -0.00018 0.00007 -0.00041 -0.00053 -0.00044 0.00031 0.00020 0.00029 0.00006 -0.00002 -0.00055 -0.00064 0.00101 0.00117 0.00082 0.00042 0.00058 0.00023 0.00022 0.00018 0.00000 -0.00005 -0.00029 -0.00007 -0.00001 0.00021 -0.00005 -0.00005 -0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 0.00002 -0.00018 0.00011 -0.00013 0.00016 0.00007 0.00007 0.00001 0.00001 0.00008 -0.00021 0.00018 -0.00011 0.00004 0.00008 -0.00017 -0.00014 -0.00004 0.00003 -0.00004 0.00003 -0.00002 -0.00009 -0.00006 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">-0.00023 0.00021 -0.00011 0.00027 0.00020 0.00022 -0.00021 0.00006 -0.00041 -0.00001 -0.00008 0.00019 0.00008 0.00009 0.00013 0.00013 -0.00010 -0.00007 -0.00014 0.00016 -0.00008 0.00010 0.00022 0.00005 0.00003 0.00006 0.00002 -0.00016 -0.00041 -0.00035 -0.00053 0.00010 -0.00017 0.00006 -0.00013 -0.00008 0.00002 0.00009 0.00009 0.00000 -0.00001 0.00010 -0.00009 0.00003 -0.00030 0.00027 -0.00015 -0.00017 0.00031 0.00017 -0.00014 -0.00012 -0.00009 -0.00012 0.00031 -0.00008 -0.00004 0.00012 -0.00014 -0.00010 0.00024 0.00002 0.00011 -0.00013 0.00004 0.00020 -0.00025 0.00004 0.00083 -0.00087 -0.00009 -0.00042 -0.00044 -0.00047 0.00064 0.00062 0.00058 0.00020 0.00023 -0.00070 -0.00067 -0.00038 -0.00027 -0.00049 0.00150 0.00161 0.00138 0.00120 0.00074 0.00049 0.00002 -0.00094 -0.00050 -0.00005 0.00039 0.00002 -0.00011 0.00014 0.00014 0.00001 0.00026 0.00004 -0.00010 0.00016 -0.00107 -0.00032 -0.00051 0.00024 -0.00002 0.00026 -0.00063 -0.00036 0.00055 -0.00019 0.00053 -0.00022 0.00007 0.00017 -0.00036 -0.00026 0.00004 0.00016 -0.00023 -0.00012 -0.00007 -0.00019 -0.00017 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.65466 2.77433 2.65629 2.76910 1.93045 1.93063 2.72688 2.67242 2.95506 2.09070 2.09190 2.73603 2.68447 2.63304 2.05913 2.05707 2.08938 2.09023 2.66359 2.07065 2.66086 2.07081 2.69730 2.07094 2.07075 2.19528 1.89073 2.19339 2.03037 2.03003 1.98215 1.87880 2.27210 2.13223 1.97678 1.89695 1.90555 1.90548 1.90706 1.86897 1.86741 2.07679 2.33899 1.91952 2.09897 2.26463 1.86823 2.21655 2.19839 1.99580 1.90203 1.90395 1.90224 1.89743 1.85742 2.05125 2.12712 2.10482 2.07721 2.10235 2.10362 2.11564 2.08451 2.08303 2.11325 2.09120 2.07874 -3.06437 0.08781 -0.01209 3.14009 1.43358 -2.72866 -0.69556 -1.60360 0.51735 2.55044 0.01151 -3.14046 3.06391 -0.08806 1.22199 -0.91138 -2.93263 -1.18551 2.96431 0.94306 0.00831 -3.13067 3.14035 0.00136 3.12760 -0.01453 -0.00207 3.13899 -3.13703 -1.00377 1.01402 1.03001 -3.11992 -1.10213 -1.00872 1.12453 -3.14086 -0.00139 -3.13642 3.13702 0.00200 -0.00041 3.14116 -3.13853 0.00304 -0.00613 3.12899 -3.13606 -0.00095 0.00187 -3.14158 -3.13919 0.00054 0.00024 -3.14077 -3.14133 0.00085 -0.00101 3.14001 -3.14074 0.00028</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">0.000093 0.000029 0.001951 0.000427</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.520239e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 4 6 8 23 24 5 9 8 13 14 7 10 7 15 16 17 18 11 19 12 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4049 1.468 1.4057 1.4652 1.0214 1.0215 1.4431 1.4142 1.564 1.1064 1.107 1.4477 1.4205 1.3933 1.0896 1.0885 1.1057 1.1061 1.4096 1.0957 1.4081 1.0958 1.4272 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 4 8 8 23 1 1 5 1 1 1 8 8 13 3 3 7 1 1 7 5 5 6 2 2 2 4 4 17 3 3 11 5 5 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 6 6 23 24 24 5 9 9 8 13 14 13 14 14 7 10 10 7 15 15 6 16 16 4 17 18 17 18 18 11 19 19 12 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">125.7768 108.3297 125.681 116.3547 116.3321 113.5989 107.6421 130.1913 122.1643 113.2683 108.6915 109.1785 109.1705 109.2609 107.0843 106.9949 118.9853 134.0195 109.979 120.2792 129.7385 107.0501 127.0085 125.9406 114.3413 108.9864 109.0951 108.9955 108.7213 106.4045 117.5325 121.8773 120.5902 119.0237 120.4616 120.5147 121.2163 119.4276 119.356 121.0779 119.8051 119.1169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 6 6 3 3 3 6 6 6 3 3 4 4 23 23 23 24 24 24 1 1 9 9 1 1 5 5 1 1 1 13 13 13 14 14 14 3 3 10 10 3 3 7 7 1 1 15 15 3 3 19 19 5 5 20 20 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 3 3 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 9 5 9 8 13 14 8 13 14 7 15 7 15 4 17 18 4 17 18 7 10 7 10 11 19 11 19 2 17 18 2 17 18 2 17 18 6 16 6 16 12 20 12 20 5 16 5 16 12 21 12 21 11 22 11 22 10 22 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-175.5776 4.984 -0.6428 179.9188 82.162 -156.3153 -39.826 -91.9158 29.6069 146.0963 0.6481 -179.948 175.589 -5.0071 70.0361 -52.2031 -167.9989 -68.0105 169.7503 53.9545 0.4076 -179.4164 179.9008 0.0767 179.2522 -0.8039 -0.1155 179.8283 -179.7397 -57.5055 58.0909 59.0069 -178.7589 -63.1625 -57.7978 64.4364 -179.9672 -0.0184 -179.6852 179.7675 0.1008 -0.0224 179.9607 -179.7884 0.1948 -0.3827 179.2886 -179.7133 -0.0419 0.1032 -180.0095 -179.8415 0.0459 0.0118 -179.9617 -179.9713 0.0552 -0.0539 179.9198 -179.9413</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.837668"
                                 y3="-0.603075"
                                 z3="0.444026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.175099"
                                 y3="1.065817"
                                 z3="-0.365656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.357377"
                                 y3="0.109655"
                                 z3="0.230884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.152164"
                                 y3="-0.015171"
                                 z3="0.728121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.365327"
                                 y3="-0.851594"
                                 z3="-0.126682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.596628"
                                 y3="-1.971026"
                                 z3="0.183712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.734643"
                                 y3="-2.145096"
                                 z3="-0.147091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.846808"
                                 y3="0.451199"
                                 z3="-0.577738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.646527"
                                 y3="1.485338"
                                 z3="0.335807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.678327"
                                 y3="-0.408086"
                                 z3="-0.372738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.94838"
                                 y3="1.880333"
                                 z3="0.083352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.956296"
                                 y3="0.943852"
                                 z3="-0.266892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.783338"
                                 y3="-0.762468"
                                 z3="1.259268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.024281"
                                 y3="0.843034"
                                 z3="1.427364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.378298"
                                 y3="-2.704495"
                                 z3="0.267792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.227348"
                                 y3="-3.067506"
                                 z3="-0.377714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.197413"
                                 y3="1.183164"
                                 z3="-1.111921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.961728"
                                 y3="-0.409153"
                                 z3="-1.27591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.124062"
                                 y3="2.199633"
                                 z3="0.602079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.449477"
                                 y3="-1.126536"
                                 z3="-0.640471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.218185"
                                 y3="2.933388"
                                 z3="0.150873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.963523"
                                 y3="1.310003"
                                 z3="-0.453811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.112386"
                                 y3="1.89253"
                                 z3="0.219142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.815937"
                                 y3="0.419861"
                                 z3="0.083002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.818276 0.000000 1.407674 4.670487 0.000000 1.467733 2.541092 2.561371 0.000000 2.289248 5.867699 1.437990 3.715244 0.000000 1.413207 4.725429 2.289451 2.557624 2.280075 0.000000 2.280221 5.870545 2.317131 3.692727 1.439210 1.382756 0.000000 2.488401 1.478882 3.322247 1.550903 4.432020 3.392682 4.444434 0.000000 2.564374 4.890412 1.409653 3.199704 2.488337 3.676278 3.663469 3.755982 0.000000 3.614878 7.010128 2.453411 4.969901 1.407555 3.671205 2.616492 5.595312 2.866235 0.000000 3.749595 6.193710 2.385028 4.563236 2.801337 4.617370 4.210741 5.047107 1.383682 2.444934 0.000000 4.158431 7.133122 2.774535 5.292083 2.403012 4.617665 3.806796 5.832268 2.447751 1.384271 1.419705 0.000000 2.115575 2.814250 3.417933 1.113082 4.374954 2.720135 4.033075 2.202636 4.203497 5.711288 5.545839 6.179328 0.000000 2.113347 2.809016 2.764363 1.114366 4.095884 3.391725 4.361134 2.202389 2.955887 5.188467 4.320231 5.261826 1.783833 0.000000 2.176995 4.736940 3.306565 2.836060 3.334116 1.075200 2.224764 3.581878 4.653949 4.705314 5.667579 5.690784 2.593960 3.787725 0.000000 3.318579 6.802274 3.349865 4.686227 2.234350 2.200990 1.070881 5.387025 4.644874 3.029502 5.021313 4.369501 4.906986 5.396640 2.708846 0.000000 2.731397 2.117055 3.079367 2.196317 4.219485 3.766974 4.539291 1.114826 3.205498 5.181825 4.370620 5.228007 3.122712 2.567807 4.205764 5.507835 0.000000 2.739967 2.115743 3.681854 2.196988 4.498876 3.188047 4.236849 1.113937 4.382492 5.711912 5.585562 6.154003 2.565888 3.123215 3.187297 5.042019 1.773850 0.000000 2.896444 4.316590 2.176598 3.005735 3.472659 4.218145 4.491692 3.444174 1.083940 3.950171 2.160103 3.438125 4.034562 2.476346 5.073000 5.525311 2.875724 4.287768 0.000000 4.453062 7.938268 3.442166 5.872526 2.164083 4.214666 2.941294 6.491255 3.953673 1.087439 3.437801 2.160855 6.526066 6.173911 5.159681 2.962138 6.119179 6.482436 5.037610 0.000000 4.683028 6.680472 3.382673 5.303505 3.889793 5.654868 5.299121 5.687380 2.145031 3.413407 1.089164 2.162773 6.316892 4.898727 6.688354 6.105071 4.914818 6.327700 2.495617 4.315703 0.000000 5.245704 8.142762 3.861856 6.368255 3.395606 5.653898 4.738929 6.865385 3.414191 2.147122 2.162087 1.087893 7.262913 6.293701 6.721009 5.162851 6.197284 7.182649 4.314475 2.497160 2.459111 0.000000 4.123396 1.014582 4.812231 2.782239 6.136379 5.223875 6.319038 2.077051 4.777726 7.194230 6.062299 7.148600 3.145989 2.630860 5.348854 7.312384 2.437632 2.976061 4.018418 8.187519 6.415931 8.124808 0.000000 4.123513 1.014508 5.184715 2.775089 6.314158 4.850675 6.118896 2.077265 5.571146 7.553621 6.920185 7.797730 2.629251 3.127256 4.648990 6.992516 2.977774 2.443767 5.044871 8.439895 7.470027 8.840783 1.637764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7831691 0.6226074 0.4864402</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.92563 -9.89807 -9.89450 -9.89235 -9.89126 -9.88728 -9.88400 -0.89942 -0.81801 -0.76681 -0.72747 -0.67952 -0.65183 -0.63721 -0.57714 -0.55404 -0.52582 -0.51118 -0.46858 -0.46199 -0.43448 -0.42015 -0.41649 -0.39686 -0.38280 -0.37475 -0.36606 -0.35861 -0.34486 -0.34360 -0.31402 -0.30730 -0.29022 -0.28737 -0.24321 -0.20022 -0.19030 -0.17359</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.03760 -0.00482 0.02904 0.04551 0.07760 0.10215 0.10573 0.10868 0.11702 0.12296 0.13157 0.14035 0.14627 0.14693 0.15923 0.16407 0.17239 0.18444 0.19598 0.20313 0.21003 0.22985 0.24201 0.25785 0.26119 0.27443 0.27982 0.28285 0.30008 0.31178 0.32870 0.33456 0.34930 0.35603 0.36688 0.37196 0.37615 0.37800 0.38611 0.39460 0.40008 0.42364 0.43467 0.43515 0.44114 0.44956 0.45606 0.47282 0.49172 0.50278 0.50753 0.54195 0.54933 0.58677 0.60652 0.61355 0.63165 0.64789 0.66631 0.70565 0.71692 0.72959 0.75198 0.76321 0.87053 0.88648 0.90074 0.92800 0.94288 0.95434 0.95754 0.96321 0.96960 1.01119 1.02888 1.05953 1.07553 1.09689 1.12729 1.16089 1.18628 1.20126 1.23547 1.26692 1.30121 1.37197 1.44149 1.47884 1.53074 22.29238 22.48201 22.51199 22.55759 22.59245 22.61022 22.67137 22.70003 22.74531 22.80645 31.45708 31.53138</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.15917 0.83105 0.82238 0.71851 0.97320 0.97238 1.14125 0.07115 0.08818 0.39695 1.15938 0.83105 0.84676 0.75551 0.94855 0.96233 1.15340 0.21502 0.15754 0.47309 1.17432 0.81393 0.76012 0.32786 0.82468 0.93849 0.83708 -0.04866 -0.07999 0.19073 1.17436 0.81419 0.73656 0.64181 0.79614 0.92362 0.91032 0.10902 0.17450 0.12778 1.17431 0.81395 0.75548 0.40824 0.92100 0.89858 0.81204 -0.12729 -0.14067 0.19658 1.17437 0.81423 0.76257 0.44049 0.95268 0.81359 0.83192 0.10909 0.07550 0.24972 1.17427 0.81414 0.74248 0.53452 0.89720 0.92918 0.83204 0.08998 0.15374 0.26661 1.17436 0.81430 0.73196 0.61524 0.81336 0.92332 0.88171 0.11347 0.25139 0.10192 1.17429 0.81412 0.74962 0.49225 0.93353 0.91182 0.80789 0.11560 0.09012 0.25899 1.17434 0.81405 0.75182 0.52968 0.91987 0.93552 0.77936 0.11908 0.14242 0.24246 1.17437 0.81415 0.75336 0.51669 0.90636 0.93524 0.78068 -0.02064 0.13435 0.23507 1.17436 0.81417 0.75274 0.50812 0.92520 0.91512 0.78714 0.14396 -0.01442 0.24255 0.51117 0.27787 0.51079 0.27619 0.51965 0.22370 0.52066 0.21718 0.51059 0.25210 0.51103 0.25839 0.52123 0.24390 0.51972 0.23780 0.51943 0.25753 0.52006 0.25563 0.51139 0.23050 0.51162 0.23115</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9396 -0.2446 1.7518</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.1855 -65.0527 -77.2174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8766 -10.7534 3.8036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2997 4.4325 -7.7322 2.8766 -10.7534 3.8036</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.9303 -3.9197 -0.1853 7.7164 -18.5779 32.1897 5.2637 -2.6617 3.0577 -9.1506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2120.4199 -712.4288 -173.8531 98.5147 -193.0705 18.2559 18.9023 11.9697 3.2268 -458.2961 -438.9162 -175.5472 55.0571 -20.7548 10.2454</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="-0.824119"
                                 y3="-0.623078"
                                 z3="0.42926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.191378"
                                 y3="1.073318"
                                 z3="-0.302593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.372722"
                                 y3="0.084314"
                                 z3="0.226923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.13476"
                                 y3="-0.027761"
                                 z3="0.717087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.391943"
                                 y3="-0.87331"
                                 z3="-0.129044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.576791"
                                 y3="-1.986745"
                                 z3="0.194205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.761852"
                                 y3="-2.176682"
                                 z3="-0.142312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.882338"
                                 y3="0.469096"
                                 z3="-0.563634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.644705"
                                 y3="1.467782"
                                 z3="0.335846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.71269"
                                 y3="-0.412809"
                                 z3="-0.37692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.964618"
                                 y3="1.894094"
                                 z3="0.084796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.987828"
                                 y3="0.963888"
                                 z3="-0.268415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.76008"
                                 y3="-0.780023"
                                 z3="1.233912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.003191"
                                 y3="0.821011"
                                 z3="1.415507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.379602"
                                 y3="-2.716283"
                                 z3="0.296401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.235308"
                                 y3="-3.131064"
                                 z3="-0.365455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.245416"
                                 y3="1.203972"
                                 z3="-1.089816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.009481"
                                 y3="-0.385383"
                                 z3="-1.254465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.133416"
                                 y3="2.191114"
                                 z3="0.603759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.505448"
                                 y3="-1.118943"
                                 z3="-0.648269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.20987"
                                 y3="2.959495"
                                 z3="0.160271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.002037"
                                 y3="1.333182"
                                 z3="-0.457458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.186551"
                                 y3="1.980855"
                                 z3="0.166127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.922299"
                                 y3="0.443559"
                                 z3="0.033085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.840807 0.000000 1.404910 4.699950 0.000000 1.468001 2.545938 2.557399 0.000000 2.298967 5.915484 1.443110 3.724047 0.000000 1.405706 4.761936 2.278581 2.557009 2.284763 0.000000 2.292529 5.926440 2.323760 3.707668 1.447746 1.393301 0.000000 2.532774 1.465201 3.371714 1.563965 4.501155 3.452683 4.523028 0.000000 2.556925 4.893967 1.414151 3.179217 2.501039 3.666861 3.677564 3.774450 0.000000 3.633616 7.062596 2.467227 4.984265 1.420520 3.691090 2.640465 5.667183 2.884653 0.000000 3.772515 6.222542 2.414464 4.571457 2.834115 4.640220 4.250817 5.093532 1.409588 2.468724 0.000000 4.187619 7.180121 2.803175 5.309943 2.437534 4.650458 3.851500 5.898375 2.471692 1.408109 1.427235 0.000000 2.102388 2.800774 3.402286 1.106359 4.371000 2.702576 4.030962 2.192353 4.177524 5.716715 5.549246 6.191660 0.000000 2.109096 2.793509 2.756886 1.107030 4.096742 3.377823 4.365597 2.194025 2.931780 5.193712 4.320394 5.269372 1.780216 0.000000 2.169728 4.756675 3.304362 2.824073 3.355445 1.089576 2.251547 3.625536 4.648201 4.744071 5.699487 5.739087 2.556119 3.762142 0.000000 3.341079 6.865108 3.381364 4.707415 2.275495 2.215037 1.088484 5.473156 4.689351 3.093816 5.097728 4.455263 4.903926 5.410971 2.729076 0.000000 2.768716 2.103226 3.137209 2.189591 4.297507 3.822786 4.622797 1.105704 3.233405 5.263556 4.424971 5.302752 3.098519 2.545972 4.247308 5.606485 0.000000 2.768977 2.104935 3.722153 2.186332 4.569155 3.252843 4.320716 1.106141 4.395041 5.789135 5.633054 6.225796 2.531789 3.097864 3.239565 5.132966 1.771145 0.000000 2.902964 4.305577 2.199270 2.990255 3.500631 4.221235 4.520595 3.447423 1.095656 3.980261 2.181580 3.465391 4.015483 2.456048 5.072474 5.580176 2.881525 4.285217 0.000000 4.489110 8.010408 3.468106 5.904814 2.190168 4.257643 2.983643 6.582769 3.980386 1.095773 3.462648 2.179542 6.550901 6.194167 5.225669 3.046662 6.217985 6.584063 5.075962 0.000000 4.702369 6.689386 3.412656 5.301845 3.929771 5.677316 5.344963 5.714605 2.169280 3.451643 1.095867 2.184362 6.311664 4.888621 6.716941 6.190401 4.949157 6.358563 2.505610 4.354987 0.000000 5.282519 8.198998 3.898715 6.394686 3.433519 5.693175 4.787198 6.939204 3.452409 2.171955 2.181683 1.095781 7.283721 6.311346 6.777058 5.252879 6.280704 7.262925 4.354791 2.509168 2.497668 0.000000 4.260945 1.021442 4.938373 2.923686 6.273195 5.364047 6.470467 2.125779 4.861387 7.322845 6.152318 7.259115 3.285944 2.770063 5.473484 7.470666 2.439045 3.000443 4.082111 8.332997 6.470856 8.237798 0.000000 4.253204 1.021529 5.310732 2.908672 6.452138 4.981544 6.261470 2.125598 5.668530 7.693798 7.038207 7.932953 2.759408 3.251885 4.754433 7.131121 3.000806 2.450266 5.129622 8.598406 7.563990 8.981973 1.709475 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7612150 0.6139645 0.4782663</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= 142 142 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4411 LenP2D= 15502.</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= 144 RedAO= T EigKep= 6.78D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">-496.862779393838</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.897392900330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034613506491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.032329994027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134937093697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.060160197000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027830202973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.082477833539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022317636539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083574262109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001096428571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083593333937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019071828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083620401851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027067914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577566862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042834990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577572724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577768683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577820648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577828418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577828723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577828750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.083577828748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-497.083577829</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.948564656898e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.470179701127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.207215464846e+02</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 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">-7.63086819e-01 -9.62521526e-02 6.89203417e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000259330 -0.003788550 0.001277677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007678008 -0.003042854 -0.003089764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004076721 -0.008336371 0.001575341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003569848 -0.000055060 0.001951430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007500239 -0.000301113 0.001529533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002778565 0.012253065 0.002854255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003277911 0.003976651 -0.000956409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002574588 0.002894508 -0.010002031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016347734 -0.008165718 0.002930590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154637 -0.012833485 -0.001972230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014483920 0.009175333 -0.002220215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007171802 0.012975515 0.000041205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270831 0.001770789 -0.003091249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683069 -0.002282009 -0.003450342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008619998 -0.005309117 0.001662121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948423 -0.012431267 -0.002707719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002757734 -0.003303897 0.004161615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699236 0.002645841 0.004745865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004730130 0.006479579 0.001971516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004951589 -0.002825639 -0.001557268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507561 0.004680957 0.000446804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005095961 0.001651980 -0.000985069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000764873 0.014086930 0.003528885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010803621 -0.009916066 0.001355460</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016347734</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005968521</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087828927479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087848901540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019974061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087848855255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087848985074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087849008821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087849013317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087849013454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087849013458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-497.087849013</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.945350559323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.462177431782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.169839076289e+02</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-14.042415 -13.981723 -9.941887 -9.930483 -9.928356 -9.926488 -9.900115 -9.897346 -9.894858 -9.894241 -9.890379 -9.886631 -0.899261 -0.808273 -0.759634 -0.722679 -0.674284 -0.649249 -0.633360 -0.575925 -0.551574 -0.523142 -0.506261 -0.465573 -0.464116 -0.432493 -0.416289 -0.414849 -0.395618 -0.380656 -0.371898 -0.368451 -0.355838 -0.342923 -0.339374 -0.314090 -0.305869 -0.289790 -0.283440 -0.239675 -0.196615 -0.186499 -0.169785 -0.039054 -0.005277 0.027584 0.048289 0.081340 0.101926 0.107988 0.109855 0.117903 0.120647 0.128883 0.137159 0.146470 0.147040 0.160508 0.162837 0.176756 0.188333 0.193070 0.201890 0.207554 0.227067 0.241941 0.256353 0.262889 0.272466 0.280668 0.286167 0.300225 0.313248 0.330351 0.332294 0.349989 0.351786 0.365617 0.372096 0.374527 0.377483 0.383713 0.390041 0.397364 0.421747 0.432113 0.433505 0.439512 0.446776 0.452916 0.467668 0.488661 0.500056 0.505215 0.539914 0.543932 0.585882 0.592401 0.612191 0.621613 0.641669 0.674077 0.700831 0.715057 0.721682 0.746642 0.767019 0.868507 0.886835 0.900462 0.924933 0.936618 0.941404 0.956509 0.965594 0.987562 1.008876 1.021713 1.061039 1.082647 1.096512 1.129896 1.157997 1.180830 1.200581 1.225717 1.252154 1.294097 1.363145 1.429598 1.471720 1.536594 22.293199 22.483866 22.513495 22.554431 22.590973 22.609519 22.664706 22.690574 22.736406 22.793012 31.451255 31.532787</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">22.045414 22.050039 15.957933 15.959791 15.953889 15.956438 15.955296 15.953829 15.956640 15.955435 15.956564 15.954979 1.816622 1.773108 1.560839 1.549053 1.637858 1.678226 1.687287 1.493406 1.516795 1.437811 1.378559 1.205888 1.179336 1.437173 1.271694 1.297207 1.210896 1.353567 1.275143 1.370058 1.375931 1.352068 1.127469 1.191189 1.392327 1.409649 1.139707 1.180019 1.391489 1.437968 1.482934 1.414960 1.573292 1.493400 1.215908 1.161400 1.175339 1.182017 1.259540 1.351095 1.498595 1.634075 1.171169 1.431403 1.239463 1.199450 1.241276 1.282749 1.583618 1.352498 1.074151 1.370964 1.202968 1.164810 1.303983 1.488066 1.231806 1.308676 1.493682 1.735702 1.443518 1.800679 1.683529 1.843129 1.679680 2.084711 1.647986 1.746058 1.492668 1.652254 2.085017 1.854004 1.942771 1.893722 1.683408 2.007724 1.929272 1.763089 2.120778 1.831151 2.269131 1.895790 1.805949 2.189655 2.222075 2.123495 2.569349 2.519300 2.612515 2.599518 2.064790 2.748821 2.367759 2.555274 2.071860 2.892223 2.945818 2.745490 2.834362 3.019766 3.208418 2.879184 2.951533 2.582625 2.954508 2.914384 2.783712 2.569869 2.811706 2.666668 2.721451 2.617804 2.673675 3.103444 2.932423 2.712677 3.020500 3.035931 2.892504 3.941253 57.410655 57.403255 57.407085 57.412122 57.402424 57.381019 57.402794 57.398816 57.390138 57.380671 80.073459 80.072456</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.945350559323D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT778.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T21:50:09.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.174220 -0.502635 0.261430 -0.408303 0.287788 -0.224160 -0.434150 -0.421029 -0.348249 -0.408621 -0.229635 -0.248936 0.210952 0.213013 0.256649 0.262166 0.237314 0.230582 0.234871 0.242485 0.223038 0.224314 0.258106 0.257233</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.92649 -9.90012 -9.89735 -9.89486 -9.89424 -9.89038 -9.88663 -0.89926 -0.80827 -0.75963 -0.72268 -0.67428 -0.64925 -0.63336 -0.57593 -0.55157 -0.52314 -0.50626 -0.46557 -0.46412 -0.43249 -0.41629 -0.41485 -0.39562 -0.38066 -0.37190 -0.36845 -0.35584 -0.34292 -0.33937 -0.31409 -0.30587 -0.28979 -0.28344 -0.23967 -0.19661 -0.18650 -0.16979</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.03905 -0.00528 0.02758 0.04829 0.08134 0.10193 0.10799 0.10986 0.11790 0.12065 0.12888 0.13716 0.14647 0.14704 0.16051 0.16284 0.17676 0.18833 0.19307 0.20189 0.20755 0.22707 0.24194 0.25635 0.26289 0.27247 0.28067 0.28617 0.30023 0.31325 0.33035 0.33229 0.34999 0.35179 0.36562 0.37210 0.37453 0.37748 0.38371 0.39004 0.39736 0.42175 0.43211 0.43350 0.43951 0.44678 0.45292 0.46767 0.48866 0.50006 0.50522 0.53991 0.54393 0.58588 0.59240 0.61219 0.62161 0.64167 0.67408 0.70083 0.71506 0.72168 0.74664 0.76702 0.86851 0.88684 0.90046 0.92493 0.93662 0.94140 0.95651 0.96559 0.98756 1.00888 1.02171 1.06104 1.08265 1.09651 1.12990 1.15800 1.18083 1.20058 1.22572 1.25215 1.29410 1.36314 1.42960 1.47172 1.53659 22.29320 22.48387 22.51349 22.55443 22.59097 22.60952 22.66471 22.69057 22.73641 22.79301 31.45125 31.53279</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-14.04242 -13.98172 -9.94189 -9.93048 -9.92836 -9.92649 -9.90012 -9.89735 -9.89486 -9.89424 -9.89038 -9.88663 -0.89926 -0.80827 -0.75963 -0.72268 -0.67428 -0.64925 -0.63336 -0.57593 -0.55157 -0.52314 -0.50626 -0.46557 -0.46412 -0.43249 -0.41629 -0.41485 -0.39562 -0.38066 -0.37190 -0.36845 -0.35584 -0.34292 -0.33937 -0.31409 -0.30587 -0.28979 -0.28344 -0.23967 -0.19661 -0.18650 -0.16979 -0.03905 -0.00528 0.02758 0.04829 0.08134 0.10193 0.10799 0.10986 0.11790 0.12065 0.12888 0.13716 0.14647 0.14704 0.16051 0.16284 0.17676 0.18833 0.19307 0.20189 0.20755 0.22707 0.24194 0.25635 0.26289 0.27247 0.28067 0.28617 0.30023 0.31325 0.33035 0.33229 0.34999 0.35179 0.36562 0.37210 0.37453 0.37748 0.38371 0.39004 0.39736 0.42175 0.43211 0.43350 0.43951 0.44678 0.45292 0.46767 0.48866 0.50006 0.50522 0.53991 0.54393 0.58588 0.59240 0.61219 0.62161 0.64167 0.67408 0.70083 0.71506 0.72168 0.74664 0.76702 0.86851 0.88684 0.90046 0.92493 0.93662 0.94140 0.95651 0.96559 0.98756 1.00888 1.02171 1.06104 1.08265 1.09651 1.12990 1.15800 1.18083 1.20058 1.22572 1.25215 1.29410 1.36314 1.42960 1.47172 1.53659 22.29320 22.48387 22.51349 22.55443 22.59097 22.60952 22.66471 22.69057 22.73641 22.79301 31.45125 31.53279</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="144">0.59304 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10927 0.00534 0.03612 0.01912 0.00696 -0.01816 0.04246 -0.00527 -0.00045 -0.00739 -0.03588 0.01160 -0.00655 -0.00512 0.01949 -0.00054 -0.00005 -0.00829 -0.00322 -0.00300 -0.00469 -0.00221 0.00513 0.00602 0.00854 -0.00202 0.00206 -0.00204 -0.00492 -0.00485 -0.00147 0.00098 0.00167 -0.00093 0.02395 -0.03414 0.01351 0.00003 0.01684 0.04010 0.04266 -0.00416 -0.00115 0.03186 0.02014 0.01138 -0.00709 -0.00736 0.00888 -0.01038 -0.01885 0.01130 -0.01063 -0.00994 0.00950 0.00523 0.00136 0.01234 0.00056 -0.02974 -0.00262 -0.02231 -0.02773 -0.02276 -0.00862 -0.01788 0.00496 -0.01213 -0.00474 0.00354 0.00653 0.00867 -0.00109 -0.00718 0.00766 -0.01779 0.00683 0.00190 -0.00146 0.00686 0.01045 0.01143 -0.01157 0.00053 0.00002 0.00470 -0.02720 -0.00009 -0.00472 0.01508 0.00340 -0.01789 -0.00330 -0.00961 -0.00146 -0.00798 0.00328 0.00679 -0.00453 0.00201 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                               delimiter="|"
                               dictRef="x:label"
                               size="144">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.15916 0.83105 0.82296 0.71470 0.97502 0.97571 1.14040 0.07311 0.08244 0.39647 1.15921 0.83134 0.82693 0.72497 0.94452 0.95965 1.19657 0.20942 0.16787 0.52944 1.17432 0.81395 0.75993 0.33367 0.82489 0.93571 0.83668 -0.04940 -0.08650 0.19185 1.17436 0.81418 0.73763 0.63481 0.79365 0.92617 0.91060 0.09568 0.17308 0.13335 1.17433 0.81397 0.75454 0.42325 0.91578 0.89428 0.80950 -0.12581 -0.14159 0.19839 1.17439 0.81424 0.76266 0.44336 0.94797 0.81176 0.82964 0.10782 0.07302 0.25063 1.17429 0.81417 0.74034 0.54840 0.88869 0.92199 0.83157 0.08790 0.15021 0.26970 1.17435 0.81432 0.73289 0.60483 0.81302 0.92634 0.88167 0.10355 0.23809 0.10623 1.17433 0.81415 0.74812 0.51176 0.92322 0.90644 0.80307 0.11569 0.08385 0.26320 1.17438 0.81408 0.75057 0.54963 0.91273 0.92408 0.77573 0.11675 0.13725 0.24739 1.17441 0.81418 0.75287 0.52947 0.89640 0.92936 0.77666 -0.01332 0.13144 0.24077 1.17440 0.81420 0.75250 0.52056 0.91950 0.90573 0.78247 0.13903 -0.00880 0.24694 0.51395 0.27668 0.51357 0.27317 0.51407 0.23869 0.51279 0.23397 0.51438 0.25099 0.51439 0.25943 0.51618 0.25635 0.51600 0.24697 0.51637 0.26501 0.51642 0.26402 0.50183 0.22595 0.50199 0.22735</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.171019 -0.549936 0.264894 -0.393518 0.283351 -0.215479 -0.427264 -0.395300 -0.343837 -0.402587 -0.232255 -0.246517 0.209361 0.213266 0.247240 0.253234 0.234631 0.226174 0.227477 0.237035 0.218613 0.219562 0.272216 0.270658</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">-9.73500421e-01 -5.78183179e-03 5.59411010e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4744 -0.0147 1.4219</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8539</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.1049 -64.4519 -77.5740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7029 -9.1318 3.3249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2720 3.9251 -9.1971 1.7029 -9.1318 3.3249</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.3326 -0.5241 -1.2483 3.2928 -11.7652 24.0080 3.8873 -2.1274 2.4852 -7.1837</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2025.2668 -720.3286 -171.3324 69.7816 -157.4042 11.7242 18.3867 17.2271 2.9044 -450.4962 -444.5666 -178.4852 47.0857 -17.6169 10.6933</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">-497.087849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.307E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.655E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9196347,2.9181795,-6.8378142,1.2660313,-6.7892412,2.4719757</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9735004 -0.0057818 0.559411</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.82411943"
                        y3="-0.62307773"
                        z3="0.42926016">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000159085 -0.000013362 0.000055336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019734 -0.000003053 -0.000096494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013366 -0.000142323 -0.000137113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000111775 0.000068637 -0.000034501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036877 0.000150595 0.000137961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018364 0.000089090 0.000012701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000036258 -0.000058959 -0.000094132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000105511 -0.000033871 -0.000010716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000039972 -0.000003138 -0.000040377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000045729 0.000024210 0.000030407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000093759 0.000022341 0.000030345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018870 -0.000105572 -0.000016673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007281 0.000001675 -0.000005546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004229 -0.000021962 -0.000024472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000073159 -0.000001298 0.000031377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000035709 -0.000038273 -0.000007803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019661 0.000000864 0.000049946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015581 0.000002175 0.000041088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000038055 0.000039211 0.000021366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012915 -0.000039625 -0.000010589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016850 0.000014785 0.000003662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002897 0.000025008 -0.000004272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001140 0.000044558 0.000028650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000039058 -0.000021712 0.000039850</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.19137818"
                        y3="1.07331847"
                        z3="-0.30259288"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.37272204"
                        y3="0.08431406"
                        z3="0.22692306"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.13476044"
                        y3="-0.0277606"
                        z3="0.71708744"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.39194273"
                        y3="-0.87330995"
                        z3="-0.12904397"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.576791"
                        y3="-1.98674483"
                        z3="0.1942054"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.76185235"
                        y3="-2.17668238"
                        z3="-0.14231248"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.88233822"
                        y3="0.46909572"
                        z3="-0.56363359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64470535"
                        y3="1.46778168"
                        z3="0.33584598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.71269037"
                        y3="-0.41280937"
                        z3="-0.3769201"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.96461817"
                        y3="1.89409387"
                        z3="0.08479581"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98782779"
                        y3="0.96388801"
                        z3="-0.26841542"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.76007951"
                        y3="-0.78002265"
                        z3="1.23391154"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.00319085"
                        y3="0.82101148"
                        z3="1.41550749"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.37960233"
                        y3="-2.7162825"
                        z3="0.29640085"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.23530838"
                        y3="-3.13106372"
                        z3="-0.36545548"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.24541616"
                        y3="1.20397231"
                        z3="-1.08981553"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.00948104"
                        y3="-0.3853833"
                        z3="-1.25446475"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.13341627"
                        y3="2.19111434"
                        z3="0.60375944"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5054481"
                        y3="-1.11894263"
                        z3="-0.64826924"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20987047"
                        y3="2.959495"
                        z3="0.16027063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0020374"
                        y3="1.33318155"
                        z3="-0.45745794"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.18655069"
                        y3="1.98085503"
                        z3="0.16612664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.92229904"
                        y3="0.44355912"
                        z3="0.03308495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258690</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.82412"
                        y3="-0.62308"
                        z3="0.42926"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.19138"
                        y3="1.07332"
                        z3="-0.30259"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.37272"
                        y3="0.08431"
                        z3="0.22692"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.13476"
                        y3="-0.02776"
                        z3="0.71709"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.39194"
                        y3="-0.87331"
                        z3="-0.12904"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57679"
                        y3="-1.98675"
                        z3="0.19421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.76185"
                        y3="-2.17668"
                        z3="-0.14231"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.88234"
                        y3="0.4691"
                        z3="-0.56363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64471"
                        y3="1.46778"
                        z3="0.33585"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.71269"
                        y3="-0.41281"
                        z3="-0.37692"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.96462"
                        y3="1.89409"
                        z3="0.0848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98783"
                        y3="0.96389"
                        z3="-0.26842"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.76008"
                        y3="-0.78002"
                        z3="1.23391"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.00319"
                        y3="0.82101"
                        z3="1.41551"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3796"
                        y3="-2.71628"
                        z3="0.2964"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.23531"
                        y3="-3.13106"
                        z3="-0.36546"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.24542"
                        y3="1.20397"
                        z3="-1.08982"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.00948"
                        y3="-0.38538"
                        z3="-1.25447"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.13342"
                        y3="2.19111"
                        z3="0.60376"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.50545"
                        y3="-1.11894"
                        z3="-0.64827"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20987"
                        y3="2.9595"
                        z3="0.16027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.00204"
                        y3="1.33318"
                        z3="-0.45746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.18655"
                        y3="1.98086"
                        z3="0.16613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.9223"
                        y3="0.44356"
                        z3="0.03309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C10H12N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/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-7936.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=000258690-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">000258690</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000192 0.000060 0.018331 0.004621</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.171739e-07</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">653.5706439521</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.824119"
                                 y3="-0.623078"
                                 z3="0.42926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.191378"
                                 y3="1.073318"
                                 z3="-0.302593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.372722"
                                 y3="0.084314"
                                 z3="0.226923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.13476"
                                 y3="-0.027761"
                                 z3="0.717087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.391943"
                                 y3="-0.87331"
                                 z3="-0.129044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.576791"
                                 y3="-1.986745"
                                 z3="0.194205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.761852"
                                 y3="-2.176682"
                                 z3="-0.142312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.882338"
                                 y3="0.469096"
                                 z3="-0.563634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.644705"
                                 y3="1.467782"
                                 z3="0.335846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.71269"
                                 y3="-0.412809"
                                 z3="-0.37692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.964618"
                                 y3="1.894094"
                                 z3="0.084796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.987828"
                                 y3="0.963888"
                                 z3="-0.268415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.76008"
                                 y3="-0.780023"
                                 z3="1.233912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.003191"
                                 y3="0.821011"
                                 z3="1.415507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.379602"
                                 y3="-2.716283"
                                 z3="0.296401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.235308"
                                 y3="-3.131064"
                                 z3="-0.365455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.245416"
                                 y3="1.203972"
                                 z3="-1.089816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.009481"
                                 y3="-0.385383"
                                 z3="-1.254465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.133416"
                                 y3="2.191114"
                                 z3="0.603759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.505448"
                                 y3="-1.118943"
                                 z3="-0.648269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.20987"
                                 y3="2.959495"
                                 z3="0.160271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.002037"
                                 y3="1.333182"
                                 z3="-0.457458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.186551"
                                 y3="1.980855"
                                 z3="0.166127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.922299"
                                 y3="0.443559"
                                 z3="0.033085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.840807 0.000000 1.404910 4.699949 0.000000 1.468001 2.545938 2.557399 0.000000 2.298967 5.915484 1.443110 3.724047 0.000000 1.405706 4.761936 2.278581 2.557008 2.284763 0.000000 2.292528 5.926439 2.323760 3.707666 1.447746 1.393300 0.000000 2.532775 1.465200 3.371714 1.563965 4.501155 3.452683 4.523027 0.000000 2.556925 4.893966 1.414151 3.179217 2.501040 3.666861 3.677564 3.774450 0.000000 3.633615 7.062595 2.467227 4.984264 1.420520 3.691090 2.640465 5.667182 2.884652 0.000000 3.772514 6.222542 2.414464 4.571457 2.834115 4.640220 4.250817 5.093532 1.409588 2.468723 0.000000 4.187619 7.180121 2.803175 5.309943 2.437534 4.650458 3.851500 5.898375 2.471693 1.408108 1.427235 0.000000 2.102389 2.800774 3.402287 1.106359 4.371001 2.702576 4.030962 2.192354 4.177524 5.716716 5.549247 6.191660 0.000000 2.109096 2.793508 2.756885 1.107030 4.096742 3.377823 4.365596 2.194024 2.931780 5.193712 4.320394 5.269372 1.780216 0.000000 2.169728 4.756675 3.304362 2.824073 3.355446 1.089576 2.251547 3.625537 4.648201 4.744071 5.699488 5.739087 2.556120 3.762142 0.000000 3.341078 6.865107 3.381364 4.707414 2.275495 2.215037 1.088484 5.473156 4.689352 3.093816 5.097728 4.455264 4.903926 5.410970 2.729075 0.000000 2.768716 2.103226 3.137209 2.189591 4.297507 3.822786 4.622796 1.105703 3.233405 5.263556 4.424971 5.302752 3.098520 2.545972 4.247309 5.606485 0.000000 2.768977 2.104935 3.722153 2.186332 4.569155 3.252843 4.320716 1.106141 4.395041 5.789135 5.633054 6.225797 2.531790 3.097863 3.239566 5.132966 1.771145 0.000000 2.902964 4.305577 2.199270 2.990255 3.500631 4.221235 4.520594 3.447423 1.095655 3.980259 2.181580 3.465391 4.015484 2.456049 5.072474 5.580176 2.881526 4.285217 0.000000 4.489109 8.010408 3.468106 5.904813 2.190167 4.257642 2.983643 6.582768 3.980387 1.095774 3.462648 2.179542 6.550902 6.194166 5.225668 3.046662 6.217985 6.584063 5.075961 0.000000 4.702369 6.689386 3.412656 5.301844 3.929771 5.677316 5.344963 5.714605 2.169280 3.451643 1.095867 2.184362 6.311664 4.888621 6.716941 6.190401 4.949157 6.358562 2.505610 4.354987 0.000000 5.282519 8.198998 3.898715 6.394685 3.433519 5.693175 4.787198 6.939203 3.452409 2.171955 2.181682 1.095781 7.283721 6.311345 6.777058 5.252880 6.280704 7.262924 4.354791 2.509168 2.497668 0.000000 4.260945 1.021443 4.938374 2.923686 6.273195 5.364047 6.470467 2.125779 4.861387 7.322845 6.152318 7.259116 3.285945 2.770063 5.473485 7.470666 2.439046 3.000443 4.082111 8.332997 6.470856 8.237798 0.000000 4.253204 1.021529 5.310732 2.908672 6.452138 4.981544 6.261469 2.125598 5.668530 7.693798 7.038207 7.932954 2.759407 3.251884 4.754434 7.131121 3.000806 2.450266 5.129622 8.598405 7.563990 8.981973 1.709475 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.653229"
                                 y3="0.676322"
                                 z3="0.395893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.064195"
                                 y3="-0.900034"
                                 z3="-0.399226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.520989"
                                 y3="-0.074984"
                                 z3="0.221182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.990326"
                                 y3="0.130317"
                                 z3="0.658717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.581513"
                                 y3="0.843353"
                                 z3="-0.117214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.351636"
                                 y3="2.029014"
                                 z3="0.160786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.999688"
                                 y3="2.16867"
                                 z3="-0.148578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.728926"
                                 y3="-0.344949"
                                 z3="-0.635338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.740132"
                                 y3="-1.466901"
                                 z3="0.341049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.889454"
                                 y3="0.334064"
                                 z3="-0.335828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.048549"
                                 y3="-1.942008"
                                 z3="0.119113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.112005"
                                 y3="-1.051202"
                                 z3="-0.21634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.598374"
                                 y3="0.907157"
                                 z3="1.159545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.904167"
                                 y3="-0.719453"
                                 z3="1.362977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.129297"
                                 y3="2.787684"
                                 z3="0.243478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.512068"
                                 y3="3.104195"
                                 z3="-0.365504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.10846"
                                 y3="-1.104878"
                                 z3="-1.145347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.810611"
                                 y3="0.510399"
                                 z3="-1.33194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.06916"
                                 y3="-2.160262"
                                 z3="0.595518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.712815"
                                 y3="1.009692"
                                 z3="-0.593362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.253252"
                                 y3="-3.015253"
                                 z3="0.203761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.115782"
                                 y3="-1.457945"
                                 z3="-0.382852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.10207"
                                 y3="-1.804983"
                                 z3="0.072979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.778476"
                                 y3="-0.242613"
                                 z3="-0.081227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7612150 0.6139646 0.4782663</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= 4656 NPrTT= 23724 LenC2= 4411 LenP2D= 15502.</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= 144 RedAO= T EigKep= 6.78D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24.</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">-496.876695506344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.910951503015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034255996671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.037159085527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126207582512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.063018357653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025859272126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.086554064403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023535706751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087719612845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001165548442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087747193101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027580256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087776829245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029636143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844407293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067578049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844184023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000223270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844606642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844626635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844634991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844635418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844635452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.087844635463</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">-497.087844635</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.945351054897e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.462177573872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.169839797944e+02</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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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=56033387.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 3.31D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 9.03D+01 1.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 4.90D-01 7.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 2.06D-04 1.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 2.19D-08 1.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 1.57D-12 1.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 5.71D-16 1.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 340 with 75 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 118.99 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">158.430 11.812 135.351 12.307 -5.071 63.186</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">294.382 31.213 277.989 36.146 -14.921 99.086</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">PT819.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T21:53:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-14.04242 -13.98173 -9.94189 -9.93048 -9.92835 -9.92649 -9.90011 -9.89734 -9.89485 -9.89424 -9.89038 -9.88663 -0.89926 -0.80828 -0.75963 -0.72268 -0.67428 -0.64925 -0.63336 -0.57592 -0.55157 -0.52314 -0.50626 -0.46557 -0.46412 -0.43249 -0.41629 -0.41485 -0.39562 -0.38066 -0.37190 -0.36845 -0.35584 -0.34293 -0.33937 -0.31409 -0.30587 -0.28979 -0.28344 -0.23967 -0.19662 -0.18650 -0.16979</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.03905 -0.00528 0.02758 0.04829 0.08134 0.10193 0.10798 0.10986 0.11791 0.12065 0.12888 0.13716 0.14647 0.14704 0.16051 0.16283 0.17676 0.18833 0.19307 0.20190 0.20756 0.22707 0.24194 0.25635 0.26289 0.27246 0.28068 0.28617 0.30023 0.31325 0.33035 0.33229 0.35000 0.35178 0.36562 0.37210 0.37453 0.37749 0.38371 0.39005 0.39739 0.42176 0.43211 0.43352 0.43952 0.44678 0.45292 0.46766 0.48867 0.50006 0.50522 0.53990 0.54393 0.58588 0.59240 0.61219 0.62161 0.64167 0.67408 0.70083 0.71506 0.72167 0.74664 0.76702 0.86851 0.88683 0.90046 0.92494 0.93662 0.94140 0.95651 0.96560 0.98756 1.00888 1.02171 1.06104 1.08265 1.09651 1.12989 1.15800 1.18083 1.20058 1.22571 1.25215 1.29410 1.36314 1.42959 1.47172 1.53660 22.29320 22.48387 22.51349 22.55443 22.59098 22.60952 22.66471 22.69058 22.73641 22.79302 31.45125 31.53279</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.171036 -0.549947 0.264990 -0.393637 0.283330 -0.215439 -0.427269 -0.395271 -0.343876 -0.402615 -0.232253 -0.246514 0.209387 0.213297 0.247232 0.253237 0.234633 0.226171 0.227488 0.237036 0.218609 0.219558 0.272226 0.270663</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.171036 -0.007058 0.264990 0.029047 0.283330 0.031793 -0.174032 0.065534 -0.116388 -0.165579 -0.013644 -0.026956</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">9.84002983e-01 4.36987464e-02 5.39054152e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58429830e+02 1.18123537e+01 1.35350633e+02 1.23071084e+01 -5.07116219e+00 6.31863730e+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">-12.3890 -6.6437 -0.0004 0.0004 0.0006 6.8498 40.8133 66.7937 88.5702</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">40.6336 66.7680 88.5522 204.9720 216.0563 245.3376 275.3016 299.7085 360.3376 422.8656 457.2273 464.0804 540.5866 575.6660 587.1401 609.8854 728.5392 741.0593 746.1702 748.4292 769.6296 773.8678 846.2729 856.1791 873.3601 929.6967 943.6529 969.3611 998.5714 1011.4771 1019.9255 1081.3524 1107.4576 1116.4592 1145.3049 1167.2631 1205.6932 1236.6949 1273.8986 1303.0785 1315.7388 1324.0869 1351.7959 1359.1910 1366.6666 1416.3984 1455.3980 1466.8463 1470.0963 1481.0370 1512.1944 1581.1121 1623.5336 1641.5691 2989.4955 3002.4576 3041.9026 3070.5009 3122.0849 3130.7537 3144.4515 3161.7796 3204.4942 3231.7223 3495.2550 3625.3869</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.5663 4.3543 1.7801 3.7466 4.0725 1.9551 1.2756 2.5726 4.6605 2.8149 2.1963 1.9713 5.8528 4.0240 3.9911 4.4762 1.4105 4.2316 2.3652 1.4957 1.5489 2.1557 1.3676 1.4723 4.9966 1.3849 1.2768 1.3027 5.3021 2.0757 1.8618 1.8889 4.3277 1.3777 1.5556 1.1381 1.7170 1.7877 1.4277 1.3089 2.2374 1.1454 1.9626 1.3111 3.6266 3.6376 1.4543 2.2916 1.7676 1.4269 4.3482 6.6412 7.3317 1.0940 1.0593 1.0603 1.1029 1.1071 1.0846 1.0888 1.0953 1.1002 1.0902 1.1063 1.0444 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0035 0.0114 0.0082 0.0927 0.1120 0.0693 0.0570 0.1362 0.3565 0.2966 0.2705 0.2501 1.0077 0.7857 0.8106 0.9810 0.4411 1.3692 0.7759 0.4936 0.5405 0.7606 0.5771 0.6359 2.2455 0.7052 0.6699 0.7212 3.1150 1.2512 1.1411 1.3013 3.1272 1.0118 1.2023 0.9136 1.4706 1.6109 1.3651 1.3095 2.2821 1.1831 2.1130 1.4270 3.9909 4.2997 1.8149 2.9051 2.2507 1.8441 5.8583 9.7819 11.3862 1.7370 5.5779 5.6317 6.0127 6.1497 6.2287 6.2876 6.3810 6.4801 6.5958 6.8076 7.5176 8.5162</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.0520 0.9240 1.6429 1.3035 5.5593 19.9210 27.7926 19.0098 6.7109 8.5402 173.4233 202.7899 1.2121 3.3820 2.5920 0.4972 10.4498 12.2726 5.6987 125.0834 2.5022 34.3958 0.0975 6.2404 2.8088 4.4031 1.4589 0.1610 11.2326 8.4630 7.7837 7.9847 34.2666 7.0903 12.0572 3.5420 8.6966 22.2662 0.8196 11.7425 34.8249 0.9286 5.7472 0.7730 21.0907 13.6791 27.8374 21.2877 4.0879 22.9418 26.0545 0.2253 3.3997 42.4753 19.2911 67.1771 0.3960 37.8603 1.1469 5.4095 41.7120 29.9411 0.5423 5.4590 2.3099 2.6663</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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                        y3="-0.623078"
                        z3="0.42926">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000032214 -0.000035062 -0.000061243</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000070745 0.000072191 0.000036073</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005885 -0.000083746 -0.000031601</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003249 0.000010890 0.000008355</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000012268 0.000013049 0.000004957</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000036782 -0.000024392 0.000042035</array>
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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.191378"
                        y3="1.073318"
                        z3="-0.302593"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.372722"
                        y3="0.084314"
                        z3="0.226923"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.13476"
                        y3="-0.027761"
                        z3="0.717087"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.391943"
                        y3="-0.87331"
                        z3="-0.129044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.576791"
                        y3="-1.986745"
                        z3="0.194205"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.761852"
                        y3="-2.176682"
                        z3="-0.142312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.882338"
                        y3="0.469096"
                        z3="-0.563634"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.644705"
                        y3="1.467782"
                        z3="0.335846"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.71269"
                        y3="-0.412809"
                        z3="-0.37692"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.964618"
                        y3="1.894094"
                        z3="0.084796"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.987828"
                        y3="0.963888"
                        z3="-0.268415"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.76008"
                        y3="-0.780023"
                        z3="1.233912"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.003191"
                        y3="0.821011"
                        z3="1.415507"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.379602"
                        y3="-2.716283"
                        z3="0.296401"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.235308"
                        y3="-3.131064"
                        z3="-0.365455"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.245416"
                        y3="1.203972"
                        z3="-1.089816"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.009481"
                        y3="-0.385383"
                        z3="-1.254465"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.133416"
                        y3="2.191114"
                        z3="0.603759"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.505448"
                        y3="-1.118943"
                        z3="-0.648269"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20987"
                        y3="2.959495"
                        z3="0.160271"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.002037"
                        y3="1.333182"
                        z3="-0.457458"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.186551"
                        y3="1.980855"
                        z3="0.166127"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.922299"
                        y3="0.443559"
                        z3="0.033085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3/rA:24NNC3CC3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s3;s1;s5s6;s2s4;s3;s5;s9;s10s11;s4;s4;s6;s7;s8;s8;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
