<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-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="-4.23283"
                        y3="-0.1207"
                        z3="1.18564"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.2157"
                        y3="0.93452"
                        z3="-2.29211"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.06852"
                        y3="0.42602"
                        z3="0.30117"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.57272"
                        y3="0.70889"
                        z3="1.73127"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09242"
                        y3="0.90059"
                        z3="-0.7477"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.30977"
                        y3="-1.04494"
                        z3="0.09915"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.28361"
                        y3="1.12475"
                        z3="0.10542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.93069"
                        y3="0.06349"
                        z3="2.01552"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7151"
                        y3="-1.17481"
                        z3="-0.11823"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.31634"
                        y3="0.16623"
                        z3="-0.11545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52057"
                        y3="0.61586"
                        z3="-0.37148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9083"
                        y3="0.24316"
                        z3="0.88282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.50312"
                        y3="-2.16482"
                        z3="0.07934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57653"
                        y3="2.47704"
                        z3="0.13694"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.29427"
                        y3="-2.41964"
                        z3="-0.31477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.63117"
                        y3="0.5690"
                        z3="-0.2991"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.08723"
                        y3="-3.42745"
                        z3="-0.1220"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.91171"
                        y3="2.88272"
                        z3="-0.05225"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.46268"
                        y3="-3.55421"
                        z3="-0.30861"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.92133"
                        y3="1.94501"
                        z3="-0.26475"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.45639"
                        y3="0.78731"
                        z3="-1.42918"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.64229"
                        y3="1.80597"
                        z3="1.87552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.17344"
                        y3="0.3489"
                        z3="2.46771"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.85982"
                        y3="0.42666"
                        z3="-1.72689"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.9804"
                        y3="1.99431"
                        z3="-0.91249"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.33812"
                        y3="0.47224"
                        z3="2.96287"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7954"
                        y3="-1.02907"
                        z3="2.19592"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.58226"
                        y3="-2.07948"
                        z3="0.19752"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.79954"
                        y3="3.21982"
                        z3="0.30121"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.36431"
                        y3="-2.52122"
                        z3="-0.47614"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.42185"
                        y3="-0.15753"
                        z3="-0.46812"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.54619"
                        y3="-4.3132"
                        z3="-0.13648"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.15294"
                        y3="3.94434"
                        z3="-0.03226"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.90222"
                        y3="-4.53868"
                        z3="-0.46006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.94854"
                        y3="2.27681"
                        z3="-0.40853"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.53219"
                        y3="-0.05911"
                        z3="2.14566"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.95865"
                        y3="0.12864"
                        z3="0.52701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C19H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</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/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/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-2454.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=000246901.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 36 37 21 4 5 6 7 8 22 23 11 24 25 9 13 10 14 12 26 27 10 15 16 12 21 17 28 18 29 19 30 20 31 19 32 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4066 1.0075 1.0113 1.1588 1.5425 1.5407 1.5322 1.5345 1.5302 1.1087 1.1085 1.5041 1.1124 1.1117 1.428 1.3839 1.4262 1.384 1.507 1.1093 1.1156 1.4697 1.387 1.3873 1.3647 1.4226 1.4083 1.0889 1.4082 1.0874 1.4067 1.0869 1.4067 1.087 1.3938 1.089 1.3942 1.0889 1.0887 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">12 12 36 4 4 4 5 5 6 3 3 3 8 8 22 3 3 3 11 11 24 3 3 9 3 3 10 4 4 4 12 12 26 6 6 10 7 7 9 5 5 12 1 1 8 6 6 17 7 7 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">36 37 37 5 6 7 6 7 7 8 22 23 22 23 23 11 24 25 24 25 25 9 13 13 10 14 14 12 26 27 26 27 27 10 15 15 9 16 16 12 21 21 8 11 11 17 28 28 18 29 29 19 30 30 20 31 31 19 32 32 20 33 33 17 34 34 18 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">117.9776 118.1538 113.0942 110.9435 112.2711 108.8311 111.7174 111.0071 101.6991 112.6412 108.8193 109.6559 109.7248 109.6942 106.0905 113.7302 109.2112 109.6934 109.7586 108.6021 105.5207 110.5094 129.3252 120.1515 110.5958 128.9381 120.4605 112.6937 109.219 109.6025 111.0821 108.4805 105.5037 108.6236 120.9414 130.4215 108.5004 120.7734 130.7216 123.46 114.5708 121.9613 114.7224 122.4142 122.62 118.7719 121.1389 120.0793 118.6257 121.308 120.0662 118.4512 121.0661 120.4817 118.4407 121.0586 120.5005 120.9536 119.1633 119.8822 120.8853 119.2392 119.8754 120.7039 119.343 119.9511 120.8141 119.3003 119.8855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2402</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3362</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">36 36 37 37 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 22 22 22 23 23 23 3 3 24 24 25 25 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 26 26 27 27 6 6 15 15 6 6 10 10 7 7 9 9 5 5 21 21 6 6 28 28 7 7 29 29 9 9 30 30 10 10 31 31 13 13 32 32 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">8 11 8 11 8 22 23 8 22 23 8 22 23 11 24 25 11 24 25 11 24 25 9 13 9 13 9 13 10 14 10 14 10 14 12 26 27 12 26 27 12 26 27 12 21 12 21 12 21 10 15 10 15 17 28 17 28 9 16 9 16 18 29 18 29 1 11 1 11 1 11 7 16 7 16 19 30 19 30 20 31 20 31 1 8 1 8 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">27.3733 -158.1594 169.3755 -16.1573 56.877 -65.0264 179.3374 -68.918 169.1786 53.5424 179.2938 57.3905 -58.2458 -40.3679 -163.3405 81.4651 85.7355 -37.2371 -152.4315 -161.5119 75.5154 -39.6789 -113.5793 67.7977 121.0481 -57.5749 2.5887 -176.0343 116.1134 -63.0225 -121.5082 59.3559 -2.5417 178.3224 -44.1013 -168.0661 76.8057 77.2884 -46.6765 -161.8046 -166.5401 69.495 -45.6331 13.4184 -167.5877 136.0908 -44.9152 -109.0178 69.9761 -1.7746 179.4257 176.9936 -1.8062 -179.7979 1.3485 1.6937 -177.1599 1.6417 -179.0561 -179.1381 0.1642 179.0156 -1.1304 -0.046 179.808 -169.2974 16.2481 -46.3676 139.1779 69.1568 -105.2977 0.0812 -179.1278 178.7289 -0.48 0.6265 -179.7343 -177.8794 1.7598 -0.1137 -179.9786 179.0132 -0.8516 -174.8182 -0.7866 6.2602 -179.7082 -0.4759 179.8618 178.3901 -1.2721 -0.118 179.8243 -179.974 -0.0316 0.6049 -179.9131 -179.0365 0.4455 -0.0504 -179.9221 179.8152 -0.0565 -0.6954 179.8258 178.9644 -0.5144 0.1691 -179.96 -179.7729 0.098</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11457 LenP2D= 37761.</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= 242 RedAO= T EigKep= 1.92D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 8 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00517 0.00576 0.00652 0.00772 0.01173 0.01225 0.01325 0.01408 0.01573 0.01602 0.01696 0.01701 0.01837 0.02043 0.02045 0.02082 0.02085 0.02087 0.02091 0.02135 0.02142 0.02167 0.02171 0.02185 0.02200 0.02877 0.03738 0.04142 0.04748 0.05086 0.05585 0.05777 0.05979 0.07019 0.07846 0.08341 0.08985 0.09473 0.09532 0.10090 0.10994 0.12081 0.12223 0.15755 0.15976 0.15998 0.15999 0.16000 0.16000 0.16000 0.16004 0.16014 0.16069 0.18791 0.18858 0.21999 0.22005 0.22614 0.22709 0.24039 0.24541 0.24638 0.24879 0.25094 0.25449 0.27321 0.27913 0.28282 0.28742 0.30495 0.31007 0.31754 0.32042 0.32348 0.32413 0.32661 0.32734 0.32761 0.34496 0.34927 0.34935 0.34953 0.34993 0.35062 0.35137 0.35168 0.35363 0.36542 0.38995 0.41590 0.41682 0.41705 0.42256 0.43570 0.44358 0.45423 0.45672 0.45883 0.46564 0.46816 0.46939 0.47919 0.49723 0.51972 1.20210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.58764905D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00186791 0.00000171 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000847 0.00000839 0.00000839</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">2.61821 1.91967 1.92677 2.27082 2.96108 2.94464 2.91307 2.90370 2.90943 2.09243 2.08847 2.88766 2.08976 2.09617 2.70112 2.66181 2.69243 2.65615 2.86793 2.09518 2.09492 2.78651 2.66698 2.66787 2.62564 2.69598 2.68002 2.06855 2.67906 2.07205 2.67192 2.07062 2.67258 2.07057 2.67560 2.07061 2.67800 2.07042 2.07061 2.07058 2.10751 2.10610 2.06923 1.89397 1.96095 1.89781 1.98104 1.95675 1.77050 1.97231 1.88215 1.90949 1.91130 1.91395 1.87176 1.98210 1.90544 1.89496 1.91498 1.90970 1.85206 1.92629 2.26709 2.08960 1.93616 2.24509 2.10139 1.97058 1.90920 1.91585 1.90976 1.89801 1.85695 1.89757 2.11173 2.27349 1.89162 2.10617 2.28530 2.15748 2.05804 2.06733 2.01847 2.14334 2.12084 2.08206 2.11239 2.08821 2.07772 2.11373 2.09172 2.07506 2.10864 2.09942 2.07335 2.11080 2.09903 2.10685 2.08775 2.08856 2.10354 2.09162 2.08802 2.10061 2.09327 2.08922 2.10419 2.09244 2.08655 3.11826 3.14247 0.06388 -3.11252 -3.10619 0.00059 1.04278 -1.07226 -3.10260 -1.16219 3.00595 0.97561 -3.10768 1.06046 -0.96988 -0.76380 -2.90673 1.36464 1.42948 -0.71345 -2.72527 -2.86021 1.28005 -0.73177 -1.96021 1.20339 2.16584 -0.95375 0.06351 -3.05608 2.00332 -1.10238 -2.18570 0.99180 -0.06633 3.11117 -0.79976 -2.93080 1.32099 1.29869 -0.83235 -2.86374 -2.93508 1.21707 -0.81432 0.29732 -2.87258 2.43498 -0.73491 -1.82292 1.29037 -0.04008 3.12895 3.08208 -0.03209 -3.13912 0.03715 0.02623 -3.08069 0.04659 -3.10840 -3.12751 0.00069 3.10558 -0.04120 0.00286 3.13927 -2.88924 0.28667 -0.75852 2.41740 1.26314 -1.84413 -0.00385 -3.13019 3.10693 -0.01941 0.01336 -3.14068 -3.09419 0.03496 -0.00214 -3.13932 3.12262 -0.01456 3.14030 -0.03811 0.02715 3.13193 -0.00252 -3.13541 3.10488 -0.02801 -0.00496 3.13461 -3.14144 -0.00187 0.01067 3.13775 -3.11854 0.00854 0.00004 -3.13801 3.13725 -0.00080 -0.01626 3.13982 3.11663 -0.01048 0.00354 -3.14158 -3.13603 0.00203</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="222">-0.00001 0.00023 0.00018 0.00103 -0.00012 0.00011 -0.00002 0.00005 0.00014 0.00000 0.00000 0.00027 -0.00004 -0.00002 0.00004 0.00009 0.00009 0.00009 0.00000 -0.00004 -0.00002 0.00008 0.00015 0.00015 -0.00004 0.00004 0.00022 0.00011 0.00024 0.00011 0.00023 0.00010 0.00022 0.00010 0.00014 0.00006 0.00010 0.00007 0.00007 0.00006 -0.00007 0.00001 0.00006 0.00007 -0.00009 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00008 0.00002 0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00015 0.00012 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00006 0.00010 0.00002 -0.00002 0.00000 -0.00001 -0.00012 0.00013 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00006 -0.00004 -0.00002 0.00006 -0.00003 -0.00004 0.00006 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00005 0.00000 -0.00005 0.00001 -0.00003 -0.00003 -0.00007 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00009 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 0.00005 0.00002 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00007 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="222">0.00007 0.00020 0.00016 0.00015 0.00006 0.00010 0.00011 -0.00001 0.00003 0.00001 0.00000 0.00013 -0.00003 0.00001 0.00004 0.00008 0.00004 0.00005 0.00003 -0.00005 -0.00001 0.00001 0.00008 0.00007 -0.00004 0.00008 0.00011 0.00006 0.00011 0.00009 0.00010 0.00008 0.00012 0.00007 0.00008 0.00005 0.00007 0.00006 0.00005 0.00005 -0.00002 0.00009 0.00011 0.00012 0.00009 -0.00002 -0.00005 -0.00011 -0.00005 0.00011 0.00006 -0.00001 -0.00007 -0.00008 -0.00001 0.00000 0.00000 0.00008 -0.00008 0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00005 -0.00001 -0.00006 -0.00010 0.00011 0.00000 -0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00003 0.00001 0.00005 -0.00007 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00007 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00004 0.00092 0.00015 0.00029 0.00007 -0.00094 -0.00117 -0.00043 -0.00045 -0.00046 -0.00052 -0.00054 -0.00056 -0.00050 -0.00052 -0.00054 0.00012 0.00021 0.00024 0.00030 0.00039 0.00042 0.00014 0.00023 0.00026 0.00041 0.00040 0.00021 0.00020 0.00040 0.00039 -0.00036 -0.00014 -0.00029 -0.00007 -0.00043 -0.00021 0.00015 0.00025 0.00029 0.00024 0.00034 0.00038 0.00014 0.00024 0.00028 0.00050 -0.00014 0.00045 -0.00019 0.00036 -0.00028 -0.00024 -0.00015 -0.00023 -0.00014 0.00011 0.00018 0.00010 0.00017 0.00032 0.00013 0.00012 -0.00007 -0.00019 -0.00007 0.00005 0.00017 0.00025 0.00048 0.00020 0.00042 0.00021 0.00044 -0.00005 0.00017 -0.00015 0.00007 0.00007 -0.00008 0.00019 0.00003 0.00005 0.00014 -0.00019 -0.00010 -0.00060 -0.00084 0.00004 -0.00020 0.00000 0.00002 -0.00006 -0.00004 0.00000 0.00003 -0.00012 -0.00009 0.00003 -0.00013 0.00019 0.00003 0.00000 0.00002 -0.00009 -0.00007 -0.00007 0.00009 -0.00009 0.00007 -0.00002 -0.00004 -0.00005 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="222">-0.00014 0.00026 0.00020 0.00074 -0.00043 0.00023 0.00011 0.00005 0.00043 -0.00003 0.00000 0.00075 -0.00008 -0.00010 0.00003 0.00016 0.00008 0.00009 0.00000 -0.00005 -0.00011 0.00015 0.00021 0.00023 0.00001 -0.00004 0.00032 0.00017 0.00038 0.00019 0.00031 0.00018 0.00032 0.00018 0.00019 0.00012 0.00012 0.00013 0.00013 0.00012 -0.00037 -0.00006 0.00037 0.00017 -0.00089 0.00050 -0.00018 0.00032 0.00010 -0.00057 0.00040 -0.00027 0.00031 -0.00008 0.00026 -0.00050 -0.00008 0.00039 0.00017 -0.00007 0.00014 0.00006 -0.00036 0.00031 -0.00002 0.00002 0.00004 -0.00023 0.00025 -0.00024 -0.00006 -0.00006 0.00037 -0.00005 -0.00022 0.00028 0.00010 -0.00009 0.00000 -0.00014 -0.00035 0.00045 -0.00004 -0.00001 -0.00003 -0.00010 0.00016 -0.00008 0.00009 0.00019 -0.00028 0.00007 0.00028 -0.00034 0.00011 0.00020 -0.00031 -0.00011 -0.00018 0.00029 -0.00010 -0.00023 0.00032 0.00006 -0.00030 0.00024 -0.00005 -0.00021 0.00026 -0.00065 -0.00067 0.00116 -0.00121 -0.00150 -0.00387 0.00089 0.00058 0.00019 0.00163 0.00133 0.00094 0.00169 0.00138 0.00099 -0.00098 -0.00079 -0.00113 -0.00214 -0.00195 -0.00229 -0.00191 -0.00173 -0.00206 -0.00246 -0.00254 -0.00184 -0.00192 -0.00220 -0.00228 0.00168 0.00045 0.00243 0.00119 0.00243 0.00120 -0.00174 -0.00169 -0.00214 -0.00139 -0.00133 -0.00179 -0.00094 -0.00089 -0.00135 0.00213 0.00015 0.00181 -0.00018 0.00203 0.00004 0.00127 0.00067 0.00133 0.00073 -0.00057 -0.00002 -0.00065 -0.00010 -0.00183 -0.00123 -0.00071 -0.00011 0.00154 0.00086 0.00020 -0.00048 0.00081 0.00314 0.00093 0.00326 0.00131 0.00364 0.00034 -0.00034 0.00100 0.00032 -0.00032 0.00005 -0.00105 -0.00069 -0.00003 -0.00036 0.00072 0.00038 -0.00100 -0.00350 0.00101 -0.00150 0.00018 0.00025 -0.00035 -0.00028 -0.00015 -0.00038 0.00052 0.00030 -0.00017 0.00023 -0.00054 -0.00013 0.00008 0.00005 0.00041 0.00038 0.00024 -0.00016 0.00017 -0.00023 0.00001 0.00004 0.00023 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="222">-0.00008 0.00046 0.00035 0.00089 -0.00037 0.00033 0.00021 0.00003 0.00045 -0.00002 0.00000 0.00089 -0.00011 -0.00009 0.00007 0.00024 0.00012 0.00015 0.00003 -0.00010 -0.00012 0.00016 0.00029 0.00030 -0.00003 0.00005 0.00043 0.00023 0.00050 0.00028 0.00041 0.00026 0.00044 0.00025 0.00027 0.00017 0.00019 0.00018 0.00018 0.00016 -0.00046 -0.00005 0.00040 0.00029 -0.00080 0.00048 -0.00023 0.00021 0.00006 -0.00046 0.00046 -0.00027 0.00024 -0.00017 0.00025 -0.00050 -0.00007 0.00047 0.00010 -0.00003 0.00007 0.00008 -0.00037 0.00030 -0.00001 -0.00002 0.00006 -0.00018 0.00023 -0.00030 -0.00016 0.00006 0.00038 -0.00009 -0.00020 0.00031 0.00012 -0.00010 -0.00001 -0.00015 -0.00041 0.00050 -0.00002 -0.00006 0.00000 -0.00008 0.00022 -0.00015 0.00010 0.00023 -0.00033 0.00008 0.00033 -0.00040 0.00012 0.00024 -0.00036 -0.00012 -0.00022 0.00034 -0.00012 -0.00027 0.00039 0.00005 -0.00035 0.00030 -0.00006 -0.00025 0.00031 0.00027 -0.00052 0.00145 -0.00114 -0.00245 -0.00504 0.00046 0.00014 -0.00027 0.00111 0.00079 0.00038 0.00118 0.00086 0.00045 -0.00085 -0.00058 -0.00088 -0.00184 -0.00156 -0.00186 -0.00177 -0.00150 -0.00180 -0.00205 -0.00214 -0.00163 -0.00172 -0.00180 -0.00189 0.00133 0.00031 0.00214 0.00112 0.00200 0.00098 -0.00160 -0.00144 -0.00186 -0.00115 -0.00100 -0.00141 -0.00080 -0.00065 -0.00106 0.00263 0.00001 0.00226 -0.00037 0.00238 -0.00024 0.00103 0.00052 0.00110 0.00059 -0.00046 0.00016 -0.00055 0.00006 -0.00151 -0.00111 -0.00059 -0.00019 0.00135 0.00079 0.00025 -0.00031 0.00106 0.00362 0.00113 0.00368 0.00152 0.00408 0.00029 -0.00017 0.00085 0.00040 -0.00024 -0.00003 -0.00087 -0.00066 0.00002 -0.00022 0.00053 0.00028 -0.00160 -0.00434 0.00105 -0.00169 0.00019 0.00027 -0.00041 -0.00032 -0.00015 -0.00034 0.00040 0.00021 -0.00014 0.00011 -0.00035 -0.00011 0.00008 0.00006 0.00032 0.00031 0.00017 -0.00007 0.00008 -0.00016 -0.00001 0.00000 0.00018 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="222">2.61813 1.92013 1.92712 2.27171 2.96071 2.94497 2.91328 2.90373 2.90988 2.09241 2.08847 2.88855 2.08965 2.09608 2.70119 2.66205 2.69255 2.65630 2.86795 2.09508 2.09480 2.78666 2.66726 2.66817 2.62561 2.69603 2.68046 2.06879 2.67956 2.07233 2.67232 2.07089 2.67302 2.07082 2.67587 2.07078 2.67820 2.07061 2.07079 2.07075 2.10706 2.10606 2.06963 1.89426 1.96016 1.89829 1.98081 1.95696 1.77055 1.97184 1.88261 1.90922 1.91154 1.91378 1.87202 1.98160 1.90537 1.89543 1.91507 1.90967 1.85214 1.92637 2.26672 2.08990 1.93615 2.24507 2.10145 1.97040 1.90944 1.91555 1.90960 1.89806 1.85733 1.89748 2.11153 2.27379 1.89174 2.10606 2.28529 2.15733 2.05762 2.06783 2.01845 2.14328 2.12083 2.08198 2.11261 2.08806 2.07782 2.11395 2.09140 2.07513 2.10897 2.09902 2.07347 2.11103 2.09867 2.10673 2.08753 2.08890 2.10342 2.09135 2.08841 2.10066 2.09292 2.08952 2.10413 2.09220 2.08685 3.11853 3.14196 0.06533 -3.11366 -3.10864 -0.00445 1.04325 -1.07212 -3.10287 -1.16108 3.00674 0.97599 -3.10650 1.06132 -0.96943 -0.76466 -2.90730 1.36376 1.42764 -0.71501 -2.72713 -2.86199 1.27855 -0.73357 -1.96226 1.20124 2.16421 -0.95547 0.06171 -3.05797 2.00464 -1.10207 -2.18356 0.99291 -0.06432 3.11215 -0.80136 -2.93224 1.31913 1.29754 -0.83334 -2.86516 -2.93588 1.21643 -0.81539 0.29995 -2.87257 2.43724 -0.73528 -1.82054 1.29013 -0.03905 3.12946 3.08318 -0.03150 -3.13958 0.03731 0.02568 -3.08062 0.04508 -3.10950 -3.12810 0.00050 3.10693 -0.04041 0.00311 3.13896 -2.88818 0.29029 -0.75739 2.42108 1.26466 -1.84006 -0.00356 -3.13035 3.10779 -0.01901 0.01311 -3.14072 -3.09506 0.03430 -0.00212 -3.13955 3.12315 -0.01428 3.13869 -0.04245 0.02820 3.13024 -0.00234 -3.13514 3.10447 -0.02833 -0.00511 3.13426 -3.14103 -0.00166 0.01054 3.13786 -3.11889 0.00843 0.00012 -3.13795 3.13757 -0.00049 -0.01609 3.13975 3.11670 -0.01065 0.00353 -3.14158 -3.13585 0.00223</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">0.001034 0.000093 0.008307 0.001868</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">-2.835111e-06</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 36 37 21 4 5 6 7 8 22 23 11 24 25 9 13 10 14 12 26 27 10 15 16 12 21 17 28 18 29 19 30 20 31 19 32 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3855 1.0158 1.0196 1.2017 1.5669 1.5582 1.5415 1.5366 1.5396 1.1073 1.1052 1.5281 1.1059 1.1092 1.4294 1.4086 1.4248 1.4056 1.5176 1.1087 1.1086 1.4746 1.4113 1.4118 1.3894 1.4267 1.4182 1.0946 1.4177 1.0965 1.4139 1.0957 1.4143 1.0957 1.4159 1.0957 1.4171 1.0956 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.001|-DE/DX =   -0.0001|-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 =    0.0003|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">12 12 36 4 4 4 5 5 6 3 3 3 8 8 22 3 3 3 11 11 24 3 3 9 3 3 10 4 4 4 12 12 26 6 6 10 7 7 9 5 5 12 1 1 8 6 6 17 7 7 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">36 37 37 5 6 7 6 7 7 8 22 23 22 23 23 11 24 25 24 25 25 9 13 13 10 14 14 12 26 27 26 27 27 10 15 15 9 16 16 12 21 21 8 11 11 17 28 28 18 29 29 19 30 30 20 31 31 19 32 32 20 33 33 17 34 34 18 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">120.7517 120.6708 118.5579 108.5166 112.3544 108.7367 113.5052 112.1135 101.442 113.0048 107.839 109.4059 109.5095 109.661 107.2441 113.5662 109.1739 108.5731 109.72 109.4175 106.1154 110.3684 129.8948 119.7253 110.9336 128.6343 120.4009 112.9059 109.3893 109.7704 109.4213 108.7478 106.3957 108.7226 120.9934 130.2611 108.382 120.6745 130.9379 123.6148 117.9168 118.4492 115.6499 122.8042 121.515 119.2933 121.0313 119.6458 119.0448 121.1076 119.8469 118.892 120.816 120.2882 118.7941 120.9398 120.2656 120.7135 119.619 119.6656 120.5239 119.8411 119.6349 120.3559 119.9354 119.7035 120.5613 119.888 119.5503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">37</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6632</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">36 36 37 37 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 22 22 22 23 23 23 3 3 24 24 25 25 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 26 26 27 27 6 6 15 15 6 6 10 10 7 7 9 9 5 5 21 21 6 6 28 28 7 7 29 29 9 9 30 30 10 10 31 31 13 13 32 32 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">8 11 8 11 8 22 23 8 22 23 8 22 23 11 24 25 11 24 25 11 24 25 9 13 9 13 9 13 10 14 10 14 10 14 12 26 27 12 26 27 12 26 27 12 21 12 21 12 21 10 15 10 15 17 28 17 28 9 16 9 16 18 29 18 29 1 11 1 11 1 11 7 16 7 16 19 30 19 30 20 31 20 31 1 8 1 8 19 32 19 32 20 33 20 33 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">3.6602 -178.3342 -177.9718 0.0337 59.7472 -61.436 -177.766 -66.5885 172.2283 55.8983 -178.057 60.7598 -55.5702 -43.7627 -166.5432 78.1882 81.903 -40.8775 -156.1462 -163.8781 73.3414 -41.9273 -112.3118 68.9489 124.0936 -54.6457 3.639 -175.1003 114.7817 -63.1615 -125.2311 56.8257 -3.8002 178.2566 -45.8231 -167.9226 75.6869 74.4094 -47.69 -164.0805 -168.1674 69.7331 -46.6574 17.0349 -164.5868 139.5142 -42.1074 -104.4456 73.9327 -2.2962 179.2754 176.59 -1.8384 -179.8583 2.1286 1.5027 -176.5104 2.6697 -178.098 -179.1931 0.0393 177.9367 -2.3605 0.1641 179.8669 -165.5412 16.4252 -43.4598 138.5067 72.3724 -105.6611 -0.2204 -179.3464 178.0141 -1.1119 0.7652 -179.9478 -177.2842 2.0028 -0.1228 -179.87 178.9129 -0.8344 179.9257 -2.1833 1.5555 179.4465 -0.1445 -179.6459 177.8965 -1.6048 -0.2844 179.5997 -179.9911 -0.1069 0.6116 179.7801 -178.6792 0.4892 0.0024 -179.7948 179.7514 -0.0458 -0.9314 179.8982 178.5697 -0.6007 0.203 -179.9991 -179.6814</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.23283"
                                 y3="-0.120703"
                                 z3="1.185636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.215705"
                                 y3="0.934521"
                                 z3="-2.292112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.068519"
                                 y3="0.426021"
                                 z3="0.301171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.572721"
                                 y3="0.708886"
                                 z3="1.73127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.09242"
                                 y3="0.900589"
                                 z3="-0.747697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.309769"
                                 y3="-1.044942"
                                 z3="0.099147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.283613"
                                 y3="1.124748"
                                 z3="0.105421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.930689"
                                 y3="0.063493"
                                 z3="2.015517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.715095"
                                 y3="-1.174808"
                                 z3="-0.11823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.316342"
                                 y3="0.166231"
                                 z3="-0.115454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.520571"
                                 y3="0.615858"
                                 z3="-0.371475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.908295"
                                 y3="0.243159"
                                 z3="0.882822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.503115"
                                 y3="-2.164818"
                                 z3="0.079336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.57653"
                                 y3="2.477039"
                                 z3="0.136935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.294269"
                                 y3="-2.419641"
                                 z3="-0.314765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.631166"
                                 y3="0.569002"
                                 z3="-0.299096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.087232"
                                 y3="-3.427452"
                                 z3="-0.121997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.911707"
                                 y3="2.882717"
                                 z3="-0.052254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.462679"
                                 y3="-3.554211"
                                 z3="-0.308608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.921333"
                                 y3="1.945005"
                                 z3="-0.264745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.45639"
                                 y3="0.787312"
                                 z3="-1.429177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.64229"
                                 y3="1.805971"
                                 z3="1.875518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.173438"
                                 y3="0.3489"
                                 z3="2.467711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.859821"
                                 y3="0.426656"
                                 z3="-1.726888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.980402"
                                 y3="1.994312"
                                 z3="-0.91249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.338117"
                                 y3="0.47224"
                                 z3="2.962868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.795403"
                                 y3="-1.029065"
                                 z3="2.195924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.582256"
                                 y3="-2.07948"
                                 z3="0.197515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.799539"
                                 y3="3.219817"
                                 z3="0.30121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.364308"
                                 y3="-2.521221"
                                 z3="-0.476141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.421855"
                                 y3="-0.157529"
                                 z3="-0.468117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.546186"
                                 y3="-4.313205"
                                 z3="-0.136476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.152937"
                                 y3="3.944339"
                                 z3="-0.032264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.90222"
                                 y3="-4.538676"
                                 z3="-0.460057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.94854"
                                 y3="2.276806"
                                 z3="-0.408528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.532195"
                                 y3="-0.059113"
                                 z3="2.145664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.958647"
                                 y3="0.128641"
                                 z3="0.527005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.634353 0.000000 4.292164 4.917605 0.000000 3.792405 5.432297 1.542535 0.000000 3.826616 3.484434 1.540686 2.540101 0.000000 4.761290 5.487833 1.532204 2.553141 2.543299 0.000000 5.757530 6.002237 1.534535 2.502459 2.534480 2.378228 0.000000 2.454075 4.953348 2.556968 1.530165 3.006456 3.149723 3.886704 0.000000 6.179726 6.659536 2.433070 3.493287 3.547625 1.427956 2.350352 4.402046 0.000000 6.683324 6.927896 2.434878 3.471534 3.543822 2.353578 1.426208 4.752774 1.469657 0.000000 2.428775 2.581448 2.549716 2.867806 1.504071 3.315202 3.867585 2.520079 4.605593 4.864508 0.000000 1.406586 3.502500 2.904494 2.528176 2.527491 3.553771 4.353578 1.506981 4.938468 5.319709 1.364733 0.000000 4.394665 5.386371 2.636386 3.315404 3.229239 1.383942 3.743571 3.279045 2.437131 3.663478 3.464898 3.496975 0.000000 6.449550 6.467582 2.634357 3.207421 3.223517 3.743055 1.384010 4.653478 3.663372 2.439438 4.528655 5.065592 5.086755 0.000000 7.080914 7.585517 3.749658 4.711005 4.762459 2.449359 3.709538 5.426457 1.386967 2.593636 5.692113 5.965852 2.836478 4.969573 0.000000 8.032593 8.104264 3.750791 4.670612 4.756412 3.714174 2.446118 6.045428 2.597097 1.387340 6.152341 6.653394 4.970841 2.837650 3.274069 0.000000 5.595304 6.500113 3.879766 4.580331 4.529351 2.403077 4.712279 4.563734 2.779273 4.228892 4.817804 4.843163 1.408293 6.094922 2.433897 5.344387 0.000000 7.848396 7.720909 3.878403 4.477470 4.521671 4.713757 2.401251 5.972646 4.230809 2.781681 5.894930 6.458642 6.095567 1.408213 5.344637 2.435535 6.913809 0.000000 6.816199 7.505135 4.307975 5.145673 5.154277 2.791397 4.700653 5.477617 2.400316 3.822007 5.767123 5.911424 2.438290 6.048756 1.406709 4.658681 1.393824 6.602987 0.000000 8.535873 8.446460 4.306564 5.070364 5.144100 4.702722 2.787008 6.556359 3.823897 2.400483 6.578461 7.131410 6.048535 2.437726 4.658323 1.406684 6.601818 1.394203 6.023975 0.000000 2.874821 1.158830 3.821296 4.279033 2.462844 4.458350 4.993644 3.836352 5.684431 5.952818 1.422634 2.437591 4.439878 5.535176 6.678064 7.180403 5.659524 6.843924 6.655955 7.558237 0.000000 4.132794 5.558584 2.170724 1.108712 2.811333 3.491363 2.703037 2.171590 4.291543 3.925076 3.161216 2.926193 4.360368 2.897614 5.592541 4.951915 5.648981 4.184087 6.158965 5.042491 4.458456 0.000000 4.612964 6.501034 2.181373 1.108462 3.499372 2.751632 2.723021 2.171011 3.374238 3.361272 3.923000 3.467006 3.532823 3.454006 4.461493 4.433909 4.579831 4.502063 4.960279 4.905159 5.343556 1.771768 0.000000 4.489943 3.440837 2.176966 3.481514 1.112443 2.620676 2.904995 3.909506 3.432588 3.571072 2.151983 3.322725 3.178903 3.689677 4.477028 4.714639 4.280973 4.802193 4.822118 5.225197 2.638347 3.863568 4.320686 0.000000 4.410636 3.673377 2.182668 2.967826 1.111726 3.453262 2.630218 3.633777 4.235549 3.853008 2.136575 3.163298 4.302311 2.805748 5.528447 4.865626 5.582136 4.083844 6.092571 4.944594 2.802558 2.814743 3.932491 1.770686 0.000000 2.664596 5.599451 3.498263 2.165516 3.937453 4.184978 4.659152 1.109300 5.351118 5.588712 3.342418 2.168910 4.316951 5.227770 6.369054 6.803096 5.532297 6.516288 6.431245 7.194945 4.543112 2.415988 2.562870 4.917443 4.379326 0.000000 2.790493 5.464064 2.947795 2.175162 3.589241 2.971275 4.299936 1.115586 4.207154 4.865968 3.134195 2.140402 2.727616 5.282247 4.996266 6.182766 3.830056 6.520217 4.823292 6.897902 4.381719 3.077297 2.418469 4.287527 4.412173 1.771061 0.000000 3.440746 4.713544 2.929109 3.338645 3.164518 2.158635 4.299856 2.831761 3.433752 4.510015 2.910160 2.760920 1.088942 5.544679 3.924995 5.868633 2.169402 6.699365 3.420909 6.833715 3.791702 4.335431 3.759426 3.241289 4.264988 3.837939 2.267695 0.000000 6.104590 6.091024 2.925546 3.198897 3.171519 4.297543 2.159161 4.511693 4.508537 3.434922 4.272732 4.790282 5.544405 1.087392 5.866611 3.924958 6.698707 2.167908 6.833673 3.419218 5.198485 2.560523 3.650739 3.829935 2.478532 4.947574 5.326975 5.810873 0.000000 8.138826 8.526224 4.590724 5.550356 5.625385 3.441012 4.237994 6.397351 2.158896 2.907013 6.669634 6.988142 3.923333 5.343652 1.086897 3.106773 3.418465 5.439400 2.170559 4.505790 7.640457 6.348836 5.204374 5.300718 6.281476 7.301044 5.999090 5.011731 6.335758 0.000000 8.811347 8.895334 4.593016 5.525737 5.621833 4.244825 3.438276 6.824376 2.912701 2.159254 6.986039 7.464361 5.346423 3.924654 3.109227 1.087016 5.440694 3.420027 4.507728 2.170837 7.992691 5.915532 5.188892 5.460941 5.832004 7.606937 6.819896 6.339267 5.011936 2.589500 0.000000 5.737281 6.756535 4.783301 5.358225 5.277841 3.386698 5.742648 5.069853 3.868237 5.316000 5.314987 5.232493 2.159629 7.119557 3.418414 6.427493 1.089030 7.984072 2.154354 7.690278 6.012956 6.442179 5.388402 5.009397 6.369891 5.976406 4.217370 2.484858 7.664787 4.314921 6.485450 0.000000 8.518063 8.274225 4.781999 5.240108 5.272506 5.744023 3.385768 6.715477 5.317936 3.870518 6.586543 7.160632 7.120461 2.160245 6.427858 3.419474 7.984354 1.088868 7.691657 2.154487 7.456634 4.755628 5.296647 5.598935 4.654234 7.153877 7.361089 7.665588 2.484878 6.484225 4.315720 9.048834 0.000000 7.737288 8.410786 5.395507 6.201948 6.215803 3.880050 5.725104 6.480711 3.386365 4.735652 6.792507 6.914501 3.422248 7.048598 2.159889 5.394769 2.154828 7.500829 1.088717 6.793606 7.617089 7.223849 5.953899 5.821362 7.155008 7.403118 5.748393 4.315277 7.873350 2.491603 5.054016 2.479966 8.585385 0.000000 9.622212 9.451614 5.394438 6.125474 6.205015 5.727996 3.875961 7.622240 4.738468 3.386574 7.651650 8.217856 7.048871 3.421706 5.395420 2.159640 7.500198 2.154704 6.794260 1.088999 8.596695 6.057717 5.898404 6.236841 5.957024 8.229103 7.949385 7.873742 4.313607 5.053259 2.491372 8.584537 2.479200 7.465488 0.000000 1.007505 4.558654 4.854061 4.054501 4.596153 5.348337 6.275965 2.607643 6.737850 7.215670 3.292143 2.079228 4.993715 6.912567 7.630623 8.544697 6.150374 8.300415 7.360549 9.016024 3.827960 4.322370 4.734255 5.359007 5.117040 2.400862 2.904025 4.071770 6.525395 8.677015 9.328266 6.260490 8.934890 8.261838 10.092807 0.000000 1.011325 3.024703 4.904364 4.585116 4.143486 5.414478 6.335280 3.374677 6.830384 7.303399 2.643645 2.084146 5.031116 6.955262 7.733506 8.640674 6.207084 8.358406 7.449502 9.098357 2.552895 4.823159 5.491188 4.687134 4.623776 3.594255 3.759214 4.047762 6.539347 8.792022 9.437477 6.296032 8.981655 8.356413 10.180481 1.684390 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4682327 0.2579622 0.2005442</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.92156 -9.92047 -9.91079 -9.91023 -9.90983 -9.90969 -9.90870 -9.90796 -9.90565 -9.90528 -9.90500 -9.90471 -9.90407 -9.90359 -9.90301 -9.90164 -0.86274 -0.83733 -0.82145 -0.77668 -0.76967 -0.72694 -0.70861 -0.70111 -0.68016 -0.65898 -0.65218 -0.59887 -0.59127 -0.57400 -0.54561 -0.53271 -0.52351 -0.50119 -0.48909 -0.48160 -0.46142 -0.44959 -0.43019 -0.42422 -0.40827 -0.40310 -0.39917 -0.39341 -0.38057 -0.37967 -0.37616 -0.36967 -0.36404 -0.34910 -0.33867 -0.33557 -0.32152 -0.31483 -0.31060 -0.30528 -0.30408 -0.29756 -0.28831 -0.28561 -0.27955 -0.27574 -0.25811 -0.22918 -0.22522 -0.19894 -0.18676</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.06300 -0.04843 -0.04237 -0.02844 0.00125 0.00590 0.05260 0.07432 0.07937 0.08278 0.08890 0.09491 0.09870 0.10840 0.10910 0.12000 0.12788 0.12939 0.13435 0.13645 0.14051 0.14264 0.14842 0.16062 0.16391 0.17003 0.17548 0.18505 0.19563 0.19821 0.20750 0.21395 0.21478 0.21886 0.22884 0.23533 0.24325 0.24980 0.25481 0.25978 0.26677 0.27416 0.27912 0.28809 0.29222 0.29431 0.30160 0.30459 0.31698 0.32479 0.32743 0.33143 0.33889 0.35530 0.35780 0.36198 0.36545 0.36768 0.37465 0.37655 0.38330 0.38758 0.39715 0.40045 0.40371 0.40974 0.41435 0.42487 0.43027 0.43106 0.43474 0.44160 0.44430 0.44767 0.45664 0.45803 0.46926 0.47291 0.47894 0.49451 0.51011 0.52287 0.52888 0.53321 0.53874 0.54658 0.56479 0.57483 0.57813 0.59076 0.59458 0.60561 0.61069 0.62055 0.62553 0.64375 0.65412 0.67314 0.68284 0.68394 0.70196 0.70819 0.71069 0.72898 0.74726 0.75319 0.77726 0.81400 0.82661 0.84922 0.86111 0.87486 0.89866 0.91022 0.94126 0.94516 0.96190 0.96532 0.96832 0.96883 0.98595 0.98861 1.00004 1.01670 1.02811 1.03509 1.04783 1.11364 1.12356 1.13999 1.14699 1.15547 1.16942 1.18699 1.19311 1.20343 1.23047 1.24916 1.26798 1.29385 1.30239 1.37042 1.38416 1.40951 1.45928 1.47617 1.48790 1.51940 1.55700 22.29542 22.41152 22.45056 22.52750 22.58604 22.59240 22.60879 22.63293 22.63901 22.66597 22.68198 22.68994 22.71223 22.73349 22.74946 22.76001 22.79219 22.82536 22.83428 31.48531 31.52409</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-14.02130 -13.99474 -9.96620 -9.92893 -9.92794 -9.92156 -9.92047 -9.91079 -9.91023 -9.90983 -9.90969 -9.90870 -9.90796 -9.90565 -9.90528 -9.90500 -9.90471 -9.90407 -9.90359 -9.90301 -9.90164 -0.86274 -0.83733 -0.82145 -0.77668 -0.76967 -0.72694 -0.70861 -0.70111 -0.68016 -0.65898 -0.65218 -0.59887 -0.59127 -0.57400 -0.54561 -0.53271 -0.52351 -0.50119 -0.48909 -0.48160 -0.46142 -0.44959 -0.43019 -0.42422 -0.40827 -0.40310 -0.39917 -0.39341 -0.38057 -0.37967 -0.37616 -0.36967 -0.36404 -0.34910 -0.33867 -0.33557 -0.32152 -0.31483 -0.31060 -0.30528 -0.30408 -0.29756 -0.28831 -0.28561 -0.27955 -0.27574 -0.25811 -0.22918 -0.22522 -0.19894 -0.18676 -0.06300 -0.04843 -0.04237 -0.02844 0.00125 0.00590 0.05260 0.07432 0.07937 0.08278 0.08890 0.09491 0.09870 0.10840 0.10910 0.12000 0.12788 0.12939 0.13435 0.13645 0.14051 0.14264 0.14842 0.16062 0.16391 0.17003 0.17548 0.18505 0.19563 0.19821 0.20750 0.21395 0.21478 0.21886 0.22884 0.23533 0.24325 0.24980 0.25481 0.25978 0.26677 0.27416 0.27912 0.28809 0.29222 0.29431 0.30160 0.30459 0.31698 0.32479 0.32743 0.33143 0.33889 0.35530 0.35780 0.36198 0.36545 0.36768 0.37465 0.37655 0.38330 0.38758 0.39715 0.40045 0.40371 0.40974 0.41435 0.42487 0.43027 0.43106 0.43474 0.44160 0.44430 0.44767 0.45664 0.45803 0.46926 0.47291 0.47894 0.49451 0.51011 0.52287 0.52888 0.53321 0.53874 0.54658 0.56479 0.57483 0.57813 0.59076 0.59458 0.60561 0.61069 0.62055 0.62553 0.64375 0.65412 0.67314 0.68284 0.68394 0.70196 0.70819 0.71069 0.72898 0.74726 0.75319 0.77726 0.81400 0.82661 0.84922 0.86111 0.87486 0.89866 0.91022 0.94126 0.94516 0.96190 0.96532 0.96832 0.96883 0.98595 0.98861 1.00004 1.01670 1.02811 1.03509 1.04783 1.11364 1.12356 1.13999 1.14699 1.15547 1.16942 1.18699 1.19311 1.20343 1.23047 1.24916 1.26798 1.29385 1.30239 1.37042 1.38416 1.40951 1.45928 1.47617 1.48790 1.51940 1.55700 22.29542 22.41152 22.45056 22.52750 22.58604 22.59240 22.60879 22.63293 22.63901 22.66597 22.68198 22.68994 22.71223 22.73349 22.74946 22.76001 22.79219 22.82536 22.83428 31.48531 31.52409</array>
                     <matrix cols="242"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.15914 0.83122 0.82386 0.77968 0.95283 1.18922 0.99035 0.17971 0.54225 0.17784 1.16031 0.82971 0.94083 0.73903 0.93007 0.85786 0.96758 0.18529 0.22481 0.17457 1.17427 0.81367 0.71678 0.60762 0.88177 0.86559 0.86741 -0.04859 0.04519 0.00227 1.17427 0.81413 0.72120 0.65227 0.87748 0.91449 0.87376 0.12522 0.20871 0.12287 1.17425 0.81401 0.71989 0.71083 0.84663 0.92711 0.90647 0.07128 0.24107 0.19976 1.17436 0.81361 0.75285 0.41409 0.91796 0.91071 0.77127 -0.08396 -0.05677 0.19854 1.17436 0.81361 0.75341 0.41208 0.89322 0.93516 0.77057 -0.17011 -0.10503 0.19208 1.17421 0.81415 0.72090 0.65194 0.87933 0.92805 0.88607 0.11414 0.21797 0.16396 1.17432 0.81367 0.75459 0.43854 0.91400 0.92815 0.78256 -0.06448 -0.08132 0.20995 1.17432 0.81367 0.75484 0.44261 0.93504 0.90930 0.78134 -0.12680 -0.03538 0.20945 1.17413 0.81409 0.73481 0.36166 0.88523 0.90952 0.88285 -0.12745 0.21633 -0.10932 1.17444 0.81391 0.76110 0.38484 0.83055 0.77744 0.93426 -0.02733 0.15768 0.03560 1.17431 0.81392 0.75035 0.55214 0.95182 0.92436 0.77028 0.22753 -0.01850 0.23902 1.17431 0.81396 0.74958 0.54256 0.92961 0.94161 0.77581 0.17713 0.11184 0.24644 1.17432 0.81398 0.74940 0.54481 0.94425 0.92381 0.77300 0.21354 0.04136 0.24116 1.17432 0.81397 0.74934 0.54873 0.93567 0.93251 0.77218 0.11799 0.13160 0.24219 1.17437 0.81408 0.75382 0.52993 0.92593 0.93346 0.76315 0.02619 0.12005 0.24020 1.17438 0.81410 0.75462 0.51928 0.91300 0.94306 0.76470 -0.01479 0.14886 0.23749 1.17438 0.81410 0.75468 0.52124 0.92098 0.93655 0.76350 -0.00576 0.11933 0.23978 1.17438 0.81410 0.75486 0.52168 0.93836 0.91774 0.76433 0.13475 -0.01734 0.23786 1.17454 0.81353 0.78106 0.32915 0.86762 0.80716 0.89650 0.22689 0.22078 0.22618 0.51453 0.25287 0.51188 0.24711 0.50912 0.22736 0.51262 0.24030 0.51087 0.26145 0.50646 0.22225 0.51936 0.21116 0.52059 0.22483 0.52034 0.23185 0.52014 0.23175 0.51916 0.24950 0.51922 0.25096 0.51937 0.24944 0.51914 0.24993 0.50383 0.19957 0.49849 0.17627</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3495 -0.1497 4.9187</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1027</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.1268 -114.0800 -128.5178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5234 -24.2477 4.9319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1147 6.1616 -8.2763 2.5234 -24.2477 4.9319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.8241 -8.8571 30.2593 28.7027 -15.9180 86.5795 9.9138 -4.9813 -5.9333 -15.2512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4295.1275 -2123.9887 -863.0774 38.6004 -488.3414 -5.4199 41.7670 -126.7134 33.0267 -1136.3415 -1047.7973 -591.0081 86.4576 -14.7410 11.9577</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="-4.249472"
                                 y3="-0.053759"
                                 z3="1.226963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.422069"
                                 y3="0.84599"
                                 z3="-2.214802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.057149"
                                 y3="0.453435"
                                 z3="0.260499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.576674"
                                 y3="0.759881"
                                 z3="1.706692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.111807"
                                 y3="0.969546"
                                 z3="-0.763916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.308032"
                                 y3="-1.032211"
                                 z3="0.071244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.30994"
                                 y3="1.129574"
                                 z3="0.073548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.925713"
                                 y3="0.085868"
                                 z3="2.016815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.71879"
                                 y3="-1.179122"
                                 z3="-0.105621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.338288"
                                 y3="0.158978"
                                 z3="-0.100868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.551985"
                                 y3="0.631833"
                                 z3="-0.380668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.937824"
                                 y3="0.247333"
                                 z3="0.897533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.523107"
                                 y3="-2.16869"
                                 z3="0.03018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6220"
                                 y3="2.499842"
                                 z3="0.098493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.300209"
                                 y3="-2.452766"
                                 z3="-0.283267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.684977"
                                 y3="0.555423"
                                 z3="-0.250437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.059744"
                                 y3="-3.448293"
                                 z3="-0.154797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.972974"
                                 y3="2.901002"
                                 z3="-0.055813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.460894"
                                 y3="-3.590488"
                                 z3="-0.300541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.995625"
                                 y3="1.93495"
                                 z3="-0.226718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.556546"
                                 y3="0.75198"
                                 z3="-1.386532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.680866"
                                 y3="1.85792"
                                 z3="1.804114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.179315"
                                 y3="0.435754"
                                 z3="2.444814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.883491"
                                 y3="0.551643"
                                 z3="-1.761983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.003636"
                                 y3="2.069441"
                                 z3="-0.858563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.341562"
                                 y3="0.508483"
                                 z3="2.953684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.770341"
                                 y3="-0.995801"
                                 z3="2.203395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.611072"
                                 y3="-2.075172"
                                 z3="0.106374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.8396"
                                 y3="3.256723"
                                 z3="0.229856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.382141"
                                 y3="-2.562096"
                                 z3="-0.417753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.478993"
                                 y3="-0.18718"
                                 z3="-0.386936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.582304"
                                 y3="-4.335358"
                                 z3="-0.193403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.230078"
                                 y3="3.965974"
                                 z3="-0.044996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.89378"
                                 y3="-4.587231"
                                 z3="-0.440942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.034475"
                                 y3="2.26279"
                                 z3="-0.344533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.501073"
                                 y3="-0.307408"
                                 z3="2.177912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.987165"
                                 y3="-0.001389"
                                 z3="0.525072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.561613 0.000000 4.332074 5.033263 0.000000 3.792307 5.492958 1.566937 0.000000 3.854309 3.616375 1.558236 2.536579 0.000000 4.802489 5.579202 1.541531 2.582438 2.592386 0.000000 5.799802 6.178421 1.536570 2.522528 2.567453 2.382675 0.000000 2.458296 4.971535 2.590614 1.539602 3.029158 3.166222 3.916001 0.000000 6.217908 6.801461 2.439928 3.509041 3.614195 1.429372 2.351454 4.403105 0.000000 6.723613 7.116399 2.440371 3.482149 3.605525 2.360190 1.424773 4.761474 1.474555 0.000000 2.436385 2.628141 2.582078 2.876686 1.528085 3.339605 3.920271 2.537364 4.647013 4.921042 0.000000 1.385496 3.499714 2.957462 2.548034 2.572226 3.585466 4.415972 1.517641 4.972439 5.370473 1.389428 0.000000 4.448710 5.415731 2.673146 3.374921 3.290241 1.408569 3.773658 3.316180 2.454342 3.690908 3.482538 3.524248 0.000000 6.501423 6.679621 2.652087 3.232327 3.249501 3.768640 1.405573 4.700372 3.685892 2.456105 4.597957 5.148229 5.138224 0.000000 7.136830 7.733152 3.781378 4.749473 4.856449 2.472332 3.733779 5.439986 1.411302 2.618382 5.750480 6.010142 2.854831 5.013385 0.000000 8.093781 8.346697 3.778222 4.694021 4.841931 3.745373 2.464836 6.069658 2.625930 1.411775 6.238790 6.728615 5.020708 2.856290 3.311776 0.000000 5.656983 6.539964 3.925508 4.645309 4.610950 2.439302 4.751000 4.598720 2.811404 4.266976 4.849698 4.873444 1.418208 6.155088 2.455049 5.401963 0.000000 7.908214 7.973140 3.907977 4.504534 4.573551 4.752707 2.433182 6.018131 4.268825 2.814880 5.981625 6.548921 6.158877 1.417699 5.400665 2.458978 6.986434 0.000000 6.888396 7.612882 4.355747 5.206379 5.256179 2.830565 4.737269 5.509522 2.432939 3.855929 5.825600 5.959276 2.463157 6.105514 1.413917 4.705065 1.415868 6.669762 0.000000 8.605218 8.717562 4.342493 5.101449 5.225557 4.742485 2.819875 6.596574 3.859544 2.432422 6.677801 7.223899 6.109403 2.461496 4.704219 1.414270 6.669006 1.417139 6.079537 0.000000 2.821297 1.201665 3.879126 4.295082 2.532140 4.499268 5.094811 3.832243 5.761862 6.062479 1.426653 2.419594 4.442875 5.663714 6.766769 7.332735 5.677764 7.001695 6.723920 7.731744 0.000000 4.089324 5.583215 2.178152 1.107265 2.751308 3.511924 2.736541 2.176018 4.316139 3.953561 3.126923 2.917146 4.402876 2.936732 5.641451 4.997825 5.704535 4.230590 6.221081 5.098998 4.435410 0.000000 4.619193 6.561482 2.197148 1.105171 3.499697 2.793800 2.717094 2.176407 3.388587 3.349368 3.934692 3.485132 3.620357 3.441950 4.503794 4.423614 4.675264 4.487217 5.038853 4.893760 5.360585 1.781281 0.000000 4.542041 3.579555 2.186989 3.488439 1.105852 2.699823 2.917931 3.947466 3.537082 3.646005 2.167564 3.374302 3.277490 3.678905 4.620500 4.812036 4.412734 4.827300 4.978875 5.298712 2.706718 3.803218 4.340522 0.000000 4.403731 3.875810 2.181653 2.911662 1.109246 3.493602 2.665486 3.612836 4.304844 3.923318 2.166215 3.185128 4.356895 2.827572 5.629983 4.964389 5.663166 4.141174 6.198394 5.040826 2.920925 2.690496 3.870479 1.770399 0.000000 2.633971 5.581726 3.531971 2.175551 3.942770 4.207440 4.691952 1.108720 5.356661 5.599415 3.343262 2.156731 4.361297 5.275173 6.386931 6.825524 5.575392 6.559384 6.469174 7.232546 4.513641 2.429075 2.572754 4.936128 4.331267 0.000000 2.826119 5.472140 2.968191 2.180361 3.619557 2.977755 4.305996 1.108584 4.187983 4.850152 3.152386 2.147946 2.766609 5.306421 4.987546 6.179651 3.863288 6.541264 4.841795 6.909495 4.374110 3.080601 2.430801 4.348023 4.399901 1.775415 0.000000 3.507561 4.671482 2.971916 3.415922 3.205773 2.184483 4.336334 2.901530 3.454828 4.542227 2.906957 2.789306 1.094632 5.602104 3.948736 5.924144 2.178370 6.767725 3.449455 6.901238 3.742515 4.383699 3.870212 3.304586 4.298593 3.913574 2.363875 0.000000 6.152411 6.282765 2.943385 3.228172 3.166504 4.324658 2.184127 4.571049 4.534560 3.457089 4.331932 4.875567 5.597495 1.096484 5.915651 3.952705 6.761166 2.181612 6.895768 3.451962 5.311548 2.597451 3.646899 3.775437 2.447817 5.009177 5.365687 5.869424 0.000000 8.199900 8.703455 4.624086 5.587577 5.726071 3.468402 4.261904 6.411875 2.185585 2.931602 6.739170 7.040229 3.950491 5.384034 1.095726 3.136659 3.448596 5.490343 2.182320 4.542717 7.750291 6.401660 5.238271 5.449582 6.393785 7.318185 5.989305 5.044203 6.382990 0.000000 8.877419 9.145350 4.626677 5.553375 5.721641 4.280294 3.462482 6.846373 2.946490 2.187299 7.078522 7.539751 5.396422 3.951978 3.144952 1.095697 5.497136 3.451754 4.549603 2.182372 8.151754 5.967183 5.185950 5.585056 5.947603 7.626511 6.813065 6.395058 5.048374 2.616154 0.000000 5.813575 6.758418 4.838838 5.438001 5.361704 3.431256 5.789416 5.122211 3.906990 5.360735 5.346746 5.266846 2.178977 7.187775 3.443996 6.490969 1.095719 8.063736 2.177376 7.763717 6.012543 6.508185 5.504885 5.141394 6.453015 6.038373 4.278868 2.501334 7.735673 4.348749 6.546874 0.000000 8.586023 8.543870 4.820489 5.276249 5.324227 5.790830 3.427265 6.774102 5.362805 3.910451 6.682921 7.263585 7.192090 2.180836 6.490119 3.446883 8.064393 1.095621 7.765014 2.178106 7.628089 4.812336 5.288549 5.614905 4.709890 7.210375 7.394502 7.743067 2.508579 6.540472 4.350334 9.136104 0.000000 7.814974 8.518005 5.450364 6.269537 6.325792 3.926207 5.769526 6.516667 3.429034 4.779095 6.856172 6.964835 3.451469 7.112767 2.178529 5.448997 2.177785 7.575396 1.095719 6.855836 7.688131 7.294453 6.041304 5.988857 7.271912 7.444993 5.772060 4.346721 7.942851 2.513350 5.103596 2.501141 8.666014 0.000000 9.696787 9.743277 5.437322 6.160459 6.294851 5.776605 3.915499 7.665453 4.785144 3.428530 7.759878 8.316391 7.117946 3.449268 5.451278 2.178326 7.576307 2.177260 6.858082 1.095705 8.784870 6.119291 5.889915 6.321354 6.063035 8.268117 7.963409 7.948870 4.349116 5.100500 2.512511 8.666407 2.499282 7.536316 0.000000 1.015847 4.542301 4.899369 4.094150 4.666057 5.300083 6.345167 2.610192 6.682897 7.224072 3.350738 2.095436 4.888900 7.049586 7.544362 8.582120 6.008972 8.434738 7.243369 9.110670 3.836625 4.407080 4.746532 5.417346 5.205925 2.435362 2.816280 3.970940 6.709749 8.600358 9.339940 6.099530 9.108996 8.128311 10.192906 0.000000 1.019600 2.923063 4.958016 4.629059 4.197929 5.413655 6.413773 3.406670 6.837738 7.353896 2.674217 2.097710 4.986976 7.079491 7.731008 8.724534 6.149362 8.492651 7.425680 9.219822 2.503690 4.861809 5.528926 4.730392 4.698009 3.627305 3.762124 3.984204 6.682337 8.802921 9.511804 6.221117 9.142649 8.325295 10.310965 1.749803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4666628 0.2508634 0.1949237</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= 235 235 235 236 236 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11430 LenP2D= 37560.</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= 242 RedAO= T EigKep= 2.08D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 236 236 236 236 237 MxSgAt= 37 MxSgA2= 37.</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">-841.682244060295</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.771170016977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088925956682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.887139949115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115969932138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.325017700659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.562122248456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.909495626189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.584477925530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.975674750522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066179124333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976530795968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000856045445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976716563761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185767793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976736010170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019446409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976634454342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101555828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976634489596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976634902373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976635113239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976635160237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976635164712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976635164835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976635164876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.976635164858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-841.976635165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.384192426223e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.071942948481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.833451283540e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.30945508e-01 -5.88940451e-02 1.93517947e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010027519 0.008659260 -0.002849064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059929377 0.011804062 -0.068712050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010531868 0.000582222 -0.004376747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001248815 0.005124091 0.008948028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005926277 0.008016031 -0.008508028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009259033 0.012825970 0.001096558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002775753 -0.017469128 -0.001382645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002302877 -0.007466301 0.005190393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006344467 0.015061180 0.002568621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015629317 -0.004418158 0.002599469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667339 0.002783288 -0.012249294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019804262 -0.009383593 0.014280919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010023735 -0.006095986 0.001411146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001846546 0.007538894 0.001105763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006272876 -0.008657044 -0.001527367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010709485 0.000949638 -0.001403348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011862194 -0.006306420 0.000578705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741500 0.013213667 0.001474770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011469029 -0.006637733 -0.001853870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013044156 -0.004392261 -0.002224709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050784410 -0.012826980 0.068097694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907066 -0.000359454 -0.001304722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980290 0.000037527 -0.001687799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027480 0.001659698 0.003367419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430671 -0.001217061 0.000399015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002051384 0.000410711 -0.001413946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961790 0.004000927 -0.000673093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829578 -0.000830921 -0.000206794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004230962 0.004513524 0.000826989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005815582 -0.001054999 -0.001092686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004715996 -0.003497167 -0.001040105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002287454 -0.004136041 -0.000258604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666826 0.004551879 -0.000067848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419822 -0.004716873 -0.000727353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004231423 0.002115990 -0.000599505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402829 -0.002931287 0.012953113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005888024 -0.001451151 -0.010739023</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068712050</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013507025</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-841.986871182595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988387997035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001516814440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988380300559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007696476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988407648554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027347995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988416066239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008417685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299253208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116813031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299454208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299449529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299774117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299836027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299839708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299839958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299839996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988299840000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-841.988299840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.375499850320e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.042610616787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.819327501950e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-14.027037 -13.996316 -9.970360 -9.932579 -9.931477 -9.922430 -9.921605 -9.914403 -9.914198 -9.912963 -9.912642 -9.912351 -9.911861 -9.909938 -9.909707 -9.909444 -9.909382 -9.908796 -9.908414 -9.907880 -9.906778 -0.863154 -0.817710 -0.815908 -0.769794 -0.762680 -0.722855 -0.702622 -0.696966 -0.675935 -0.657004 -0.649219 -0.598190 -0.588772 -0.571482 -0.543660 -0.530169 -0.522128 -0.499518 -0.493604 -0.487363 -0.459822 -0.447244 -0.428064 -0.422658 -0.406475 -0.400890 -0.398042 -0.390883 -0.378358 -0.377571 -0.375549 -0.369316 -0.361398 -0.346699 -0.341689 -0.334616 -0.317146 -0.310590 -0.309016 -0.305493 -0.302382 -0.294173 -0.288181 -0.285018 -0.279069 -0.273938 -0.256369 -0.227710 -0.223880 -0.198267 -0.181915 -0.066156 -0.050734 -0.044724 -0.032173 -0.005360 -0.002803 0.046595 0.069194 0.076870 0.082672 0.085563 0.092655 0.094996 0.106489 0.108466 0.118395 0.122576 0.126418 0.130428 0.134129 0.136162 0.140965 0.143403 0.159074 0.160174 0.168413 0.171696 0.180815 0.189755 0.195613 0.199210 0.208627 0.211656 0.213025 0.226931 0.229672 0.240767 0.246163 0.251074 0.258341 0.267969 0.272563 0.274244 0.283646 0.289462 0.292655 0.298573 0.303105 0.314207 0.323109 0.324510 0.327572 0.335566 0.353214 0.356668 0.357964 0.360727 0.361410 0.371728 0.373684 0.380830 0.383284 0.389562 0.395738 0.401161 0.406638 0.409009 0.415546 0.420814 0.424961 0.427111 0.433915 0.439629 0.442938 0.451004 0.453821 0.462095 0.465608 0.477182 0.486378 0.503016 0.513049 0.521342 0.525608 0.536744 0.538956 0.549300 0.566723 0.577082 0.584082 0.589261 0.598163 0.601443 0.608443 0.610088 0.635330 0.643354 0.651163 0.675061 0.681987 0.691608 0.697215 0.705404 0.717386 0.736278 0.749644 0.790970 0.806090 0.820120 0.843240 0.856649 0.870809 0.877736 0.905816 0.924727 0.936004 0.949431 0.958925 0.964901 0.966599 0.980968 0.989057 0.993532 1.011673 1.021190 1.037654 1.057635 1.107830 1.122012 1.140434 1.149002 1.159929 1.167853 1.189524 1.201249 1.221506 1.230203 1.246633 1.281133 1.291171 1.296792 1.369634 1.376761 1.398680 1.448967 1.470195 1.485409 1.499725 1.533983 22.292075 22.410023 22.449248 22.523692 22.578041 22.589206 22.596664 22.624314 22.631161 22.654332 22.675606 22.679924 22.701651 22.722124 22.738802 22.746590 22.778417 22.813460 22.819301 31.480461 31.512137</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">22.046429 22.048202 15.957029 15.956947 15.947656 15.956093 15.954950 15.952551 15.951341 15.957046 15.952350 15.951748 15.956424 15.955542 15.954646 15.955704 15.954823 15.955298 15.954986 15.955789 15.953994 1.835732 1.909119 1.734351 1.491871 1.475311 1.556495 1.529826 1.576213 1.625441 1.630263 1.672432 1.401275 1.506622 1.528327 1.511256 1.513648 1.409157 1.343005 1.383389 1.354369 1.254602 1.188753 1.239099 1.120642 1.307612 1.215360 1.257947 1.235795 1.253403 1.317537 1.372570 1.296486 1.248962 1.140042 1.293584 1.273378 1.003502 1.448996 1.218884 1.479960 1.367872 1.485496 1.527926 1.741955 1.439063 1.577302 1.105326 1.169494 1.216184 1.240307 1.519303 1.410590 1.484211 1.583688 1.461063 1.780835 1.544540 1.312186 1.617530 1.604694 1.324068 1.186613 1.247654 1.230622 1.192397 1.127960 1.363766 1.335517 1.131861 1.264565 1.369022 1.362757 1.387957 1.298699 1.100250 1.295693 1.524177 1.220912 1.470240 1.322391 1.546784 1.661297 1.403743 1.497224 1.260465 0.961187 1.449588 1.431767 1.337043 1.367743 1.267334 1.592724 1.483228 1.629025 1.579346 1.533915 1.465720 1.518045 1.526661 1.639077 1.543505 1.746691 1.485474 1.594751 1.640278 1.666379 1.892623 1.641142 2.025498 1.985366 1.777029 1.642608 1.772789 1.738785 1.626476 1.871894 2.131266 1.640271 1.938498 1.953598 2.036978 1.894250 2.154822 1.659177 1.854166 2.131476 2.233812 2.122021 1.886105 1.770446 1.749288 1.882290 1.817785 2.446562 1.974438 1.893646 1.960313 2.389115 2.182466 1.992734 2.078009 1.916092 1.957848 2.454058 2.420739 2.889322 2.125221 2.034927 3.503369 2.128645 2.210413 2.134689 2.263125 2.087238 2.349200 2.278240 2.246098 2.689585 2.558080 2.357247 2.775045 2.519227 3.143728 3.008301 2.878513 3.178391 2.900555 2.981388 2.941919 2.836581 3.034500 3.099794 2.977981 2.907471 2.946722 2.942272 2.978841 2.819975 3.068393 2.799108 2.626168 2.730631 2.707233 2.708861 2.718513 2.854741 2.814326 2.692009 2.713769 2.937610 3.182829 2.816501 3.277903 3.569246 3.389278 3.297320 2.982449 2.977198 3.147389 3.112272 57.411767 57.410350 57.406856 57.410431 57.406446 57.412172 57.401871 57.406220 57.405711 57.400504 57.393827 57.396739 57.404889 57.409587 57.393253 57.391801 57.404201 57.389517 57.383644 80.071012 80.059183</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.375499850320D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3416.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T07:18:07.000+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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.626098 -0.010057 0.074032 -0.484404 -0.611293 0.187333 0.330642 -0.550726 0.130012 0.141615 0.258171 0.157513 -0.385230 -0.462841 -0.419638 -0.418510 -0.281175 -0.254688 -0.238785 -0.240743 -0.343403 0.232598 0.241010 0.263513 0.247086 0.227685 0.271292 0.269482 0.254576 0.247812 0.248112 0.231331 0.229820 0.231193 0.230933 0.296594 0.325239</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="67">-9.92243 -9.92160 -9.91440 -9.91420 -9.91296 -9.91264 -9.91235 -9.91186 -9.90994 -9.90971 -9.90944 -9.90938 -9.90880 -9.90841 -9.90788 -9.90678 -0.86315 -0.81771 -0.81591 -0.76979 -0.76268 -0.72286 -0.70262 -0.69697 -0.67594 -0.65700 -0.64922 -0.59819 -0.58877 -0.57148 -0.54366 -0.53017 -0.52213 -0.49952 -0.49360 -0.48736 -0.45982 -0.44724 -0.42806 -0.42266 -0.40647 -0.40089 -0.39804 -0.39088 -0.37836 -0.37757 -0.37555 -0.36932 -0.36140 -0.34670 -0.34169 -0.33462 -0.31715 -0.31059 -0.30902 -0.30549 -0.30238 -0.29417 -0.28818 -0.28502 -0.27907 -0.27394 -0.25637 -0.22771 -0.22388 -0.19827 -0.18192</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.06616 -0.05073 -0.04472 -0.03217 -0.00536 -0.00280 0.04660 0.06919 0.07687 0.08267 0.08556 0.09266 0.09500 0.10649 0.10847 0.11840 0.12258 0.12642 0.13043 0.13413 0.13616 0.14096 0.14340 0.15907 0.16017 0.16841 0.17170 0.18081 0.18976 0.19561 0.19921 0.20863 0.21166 0.21303 0.22693 0.22967 0.24077 0.24616 0.25107 0.25834 0.26797 0.27256 0.27424 0.28365 0.28946 0.29266 0.29857 0.30311 0.31421 0.32311 0.32451 0.32757 0.33557 0.35321 0.35667 0.35796 0.36073 0.36141 0.37173 0.37368 0.38083 0.38328 0.38956 0.39574 0.40116 0.40664 0.40901 0.41555 0.42081 0.42496 0.42711 0.43392 0.43963 0.44294 0.45100 0.45382 0.46209 0.46561 0.47718 0.48638 0.50302 0.51305 0.52134 0.52561 0.53674 0.53896 0.54930 0.56672 0.57708 0.58408 0.58926 0.59816 0.60144 0.60844 0.61009 0.63533 0.64335 0.65116 0.67506 0.68199 0.69161 0.69721 0.70540 0.71739 0.73628 0.74964 0.79097 0.80609 0.82012 0.84324 0.85665 0.87081 0.87774 0.90582 0.92473 0.93600 0.94943 0.95893 0.96490 0.96660 0.98097 0.98906 0.99353 1.01167 1.02119 1.03765 1.05763 1.10783 1.12201 1.14043 1.14900 1.15993 1.16785 1.18952 1.20125 1.22151 1.23020 1.24663 1.28113 1.29117 1.29679 1.36963 1.37676 1.39868 1.44897 1.47020 1.48541 1.49972 1.53398 22.29208 22.41002 22.44925 22.52369 22.57804 22.58921 22.59666 22.62431 22.63116 22.65433 22.67561 22.67992 22.70165 22.72212 22.73880 22.74659 22.77842 22.81346 22.81930 31.48046 31.51214</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-14.02704 -13.99632 -9.97036 -9.93258 -9.93148 -9.92243 -9.92160 -9.91440 -9.91420 -9.91296 -9.91264 -9.91235 -9.91186 -9.90994 -9.90971 -9.90944 -9.90938 -9.90880 -9.90841 -9.90788 -9.90678 -0.86315 -0.81771 -0.81591 -0.76979 -0.76268 -0.72286 -0.70262 -0.69697 -0.67594 -0.65700 -0.64922 -0.59819 -0.58877 -0.57148 -0.54366 -0.53017 -0.52213 -0.49952 -0.49360 -0.48736 -0.45982 -0.44724 -0.42806 -0.42266 -0.40647 -0.40089 -0.39804 -0.39088 -0.37836 -0.37757 -0.37555 -0.36932 -0.36140 -0.34670 -0.34169 -0.33462 -0.31715 -0.31059 -0.30902 -0.30549 -0.30238 -0.29417 -0.28818 -0.28502 -0.27907 -0.27394 -0.25637 -0.22771 -0.22388 -0.19827 -0.18192 -0.06616 -0.05073 -0.04472 -0.03217 -0.00536 -0.00280 0.04660 0.06919 0.07687 0.08267 0.08556 0.09266 0.09500 0.10649 0.10847 0.11840 0.12258 0.12642 0.13043 0.13413 0.13616 0.14096 0.14340 0.15907 0.16017 0.16841 0.17170 0.18081 0.18976 0.19561 0.19921 0.20863 0.21166 0.21303 0.22693 0.22967 0.24077 0.24616 0.25107 0.25834 0.26797 0.27256 0.27424 0.28365 0.28946 0.29266 0.29857 0.30311 0.31421 0.32311 0.32451 0.32757 0.33557 0.35321 0.35667 0.35796 0.36073 0.36141 0.37173 0.37368 0.38083 0.38328 0.38956 0.39574 0.40116 0.40664 0.40901 0.41555 0.42081 0.42496 0.42711 0.43392 0.43963 0.44294 0.45100 0.45382 0.46209 0.46561 0.47718 0.48638 0.50302 0.51305 0.52134 0.52561 0.53674 0.53896 0.54930 0.56672 0.57708 0.58408 0.58926 0.59816 0.60144 0.60844 0.61009 0.63533 0.64335 0.65116 0.67506 0.68199 0.69161 0.69721 0.70540 0.71739 0.73628 0.74964 0.79097 0.80609 0.82012 0.84324 0.85665 0.87081 0.87774 0.90582 0.92473 0.93600 0.94943 0.95893 0.96490 0.96660 0.98097 0.98906 0.99353 1.01167 1.02119 1.03765 1.05763 1.10783 1.12201 1.14043 1.14900 1.15993 1.16785 1.18952 1.20125 1.22151 1.23020 1.24663 1.28113 1.29117 1.29679 1.36963 1.37676 1.39868 1.44897 1.47020 1.48541 1.49972 1.53398 22.29208 22.41002 22.44925 22.52369 22.57804 22.58921 22.59666 22.62431 22.63116 22.65433 22.67561 22.67992 22.70165 22.72212 22.73880 22.74659 22.77842 22.81346 22.81930 31.48046 31.51214</array>
                        <matrix cols="242"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.15904 0.83137 0.81323 0.76564 0.96791 1.18648 0.99900 0.19251 0.52180 0.23080 1.16040 0.82968 0.94641 0.76349 0.93371 0.85658 0.92409 0.19762 0.24661 0.19283 1.17431 0.81370 0.71544 0.62239 0.87578 0.85892 0.85945 -0.05037 0.05957 0.01658 1.17430 0.81414 0.72210 0.65657 0.87482 0.91179 0.86706 0.12116 0.20117 0.12161 1.17428 0.81404 0.72060 0.71180 0.83486 0.92333 0.90807 0.07770 0.22051 0.20239 1.17439 0.81365 0.75096 0.44410 0.91401 0.90283 0.76739 -0.09492 -0.05489 0.20191 1.17438 0.81365 0.75168 0.43846 0.89245 0.92843 0.76801 -0.17143 -0.11604 0.20017 1.17423 0.81416 0.72146 0.65561 0.87679 0.92820 0.88391 0.11945 0.21469 0.16781 1.17435 0.81370 0.75270 0.46569 0.91149 0.92040 0.77790 -0.08292 -0.08279 0.21882 1.17434 0.81370 0.75293 0.46696 0.92884 0.90609 0.77766 -0.12985 -0.03884 0.21496 1.17416 0.81413 0.73175 0.38524 0.87417 0.91366 0.87093 -0.11352 0.22411 -0.11096 1.17446 0.81395 0.76221 0.37008 0.83101 0.77282 0.92725 -0.04328 0.16646 0.00726 1.17435 0.81394 0.75033 0.56257 0.94594 0.91421 0.76419 0.22222 -0.01463 0.24474 1.17435 0.81399 0.74916 0.55567 0.92456 0.93191 0.76936 0.16524 0.11314 0.24920 1.17436 0.81401 0.74911 0.55591 0.93880 0.91382 0.76744 0.20633 0.04205 0.24523 1.17436 0.81401 0.74900 0.55934 0.92616 0.92677 0.76649 0.11404 0.12552 0.24701 1.17441 0.81411 0.75356 0.54159 0.91789 0.92712 0.75819 0.02596 0.11270 0.24699 1.17441 0.81413 0.75437 0.53324 0.90680 0.93606 0.75842 -0.01238 0.14380 0.24465 1.17442 0.81413 0.75460 0.53266 0.91306 0.93192 0.75779 -0.00422 0.11690 0.24474 1.17442 0.81413 0.75479 0.53298 0.93282 0.91095 0.75808 0.13264 -0.01794 0.24379 1.17461 0.81361 0.78321 0.37154 0.86868 0.79109 0.86865 0.21341 0.23176 0.22445 0.51455 0.25427 0.51298 0.24825 0.51143 0.23009 0.51330 0.24711 0.51050 0.25750 0.50989 0.22008 0.51662 0.22275 0.51655 0.23687 0.51638 0.24189 0.51621 0.24184 0.51605 0.25732 0.51595 0.25760 0.51603 0.25647 0.51593 0.25682 0.49483 0.19154 0.48807 0.16562</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.667773 -0.051425 0.054219 -0.464734 -0.587584 0.180557 0.320257 -0.556300 0.130671 0.133214 0.236320 0.217775 -0.377870 -0.446579 -0.407060 -0.402704 -0.272518 -0.253505 -0.235989 -0.236669 -0.341003 0.231181 0.238761 0.258476 0.239591 0.231999 0.270031 0.260631 0.246578 0.241732 0.241945 0.226630 0.226449 0.227503 0.227249 0.313629 0.346311</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">5.91271496e-01 -3.48116853e-01 2.01214720e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5029 -0.8848 5.1144</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4035</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.9223 -113.4541 -128.6721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8668 -25.1490 3.1020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7605 7.2288 -7.9893 6.8668 -25.1490 3.1020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">81.7181 -10.4020 28.3498 28.9783 -37.7941 95.4682 8.7233 -6.0716 -6.8655 -7.4683</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4553.2784 -2144.5488 -836.7112 148.3241 -537.9688 -7.5474 33.0905 -132.6113 13.0202 -1158.3336 -1084.2805 -594.4686 48.4503 -16.6322 16.3237</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">-841.9882998</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.168E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.686E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5654358,5.3744032,-5.9398389,5.105317,-18.6976698,2.3062404</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5912715 -0.3481169 2.0121472</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="-4.24947186"
                        y3="-0.05375861"
                        z3="1.22696308">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000107898 -0.000018969 -0.000148332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000737759 0.000064211 -0.000722741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000063969 0.000100674 0.000109733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000148261 0.000057563 -0.000100647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000214538 0.000220404 -0.000213612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000081095 -0.000027792 0.000017313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020211 -0.000030037 0.000035668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000110089 -0.000198497 0.000084583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000036993 0.000091875 -0.000006776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000119762 -0.000034767 0.000024136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000311617 -0.000383518 0.000139928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000040518 0.000216263 0.000069879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000132435 0.000181997 0.000095784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000160714 -0.000110644 0.000048323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000058718 0.000095152 0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029491 -0.000129949 -0.000014833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020483 -0.000173893 -0.000030183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000188013 0.000085250 -0.000016046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000054709 -0.000127799 -0.000013794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000069760 0.000158107 0.000009036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000776191 -0.000014048 0.000633176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009949 -0.000007242 0.000010649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001359 -0.000027431 -0.000013842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004994 0.000028485 0.000035793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000027401 -0.000021364 -0.000019760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014859 -0.000022949 -0.000043551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000036086 0.000011378 -0.000057709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000107944 -0.000000305 0.000005014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000046568 0.000103723 0.000017100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000090726 -0.000060618 -0.000021163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000100647 -0.000030938 -0.000003868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000070400 -0.000027036 -0.000006888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000031174 0.000080782 0.000011951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000071239 -0.000043529 -0.000014063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000071593 -0.000018595 -0.000001278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008043 -0.000062380 0.000227756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000118526 0.000076436 -0.000130744</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.4220686"
                        y3="0.84599"
                        z3="-2.21480208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.05714899"
                        y3="0.45343524"
                        z3="0.2604991"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.57667408"
                        y3="0.75988124"
                        z3="1.70669221"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1118068"
                        y3="0.96954616"
                        z3="-0.76391644"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.30803212"
                        y3="-1.03221063"
                        z3="0.07124429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.30994037"
                        y3="1.1295743"
                        z3="0.07354761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92571261"
                        y3="0.08586778"
                        z3="2.01681482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71879035"
                        y3="-1.17912179"
                        z3="-0.10562069"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.33828836"
                        y3="0.15897845"
                        z3="-0.10086811"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.55198534"
                        y3="0.63183274"
                        z3="-0.38066788"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93782436"
                        y3="0.24733265"
                        z3="0.89753291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.52310723"
                        y3="-2.16869048"
                        z3="0.0301801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6220004"
                        y3="2.49984154"
                        z3="0.09849329"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.300209"
                        y3="-2.4527657"
                        z3="-0.28326658"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.68497709"
                        y3="0.55542264"
                        z3="-0.25043698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.05974359"
                        y3="-3.44829279"
                        z3="-0.15479686"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.97297404"
                        y3="2.90100226"
                        z3="-0.0558133"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4608937"
                        y3="-3.590488"
                        z3="-0.30054088"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.99562533"
                        y3="1.93494971"
                        z3="-0.22671816"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.5565457"
                        y3="0.75197985"
                        z3="-1.38653178"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68086553"
                        y3="1.85791953"
                        z3="1.80411393"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1793155"
                        y3="0.43575417"
                        z3="2.44481383"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.88349104"
                        y3="0.55164266"
                        z3="-1.76198325"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.00363556"
                        y3="2.06944095"
                        z3="-0.85856319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.34156233"
                        y3="0.50848292"
                        z3="2.95368447"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.77034129"
                        y3="-0.99580061"
                        z3="2.20339467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.61107239"
                        y3="-2.07517188"
                        z3="0.10637427"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8395996"
                        y3="3.25672264"
                        z3="0.2298562"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.38214091"
                        y3="-2.5620962"
                        z3="-0.41775303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.4789928"
                        y3="-0.18718014"
                        z3="-0.38693618"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.5823041"
                        y3="-4.33535782"
                        z3="-0.19340306"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23007786"
                        y3="3.96597416"
                        z3="-0.04499561"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.89377992"
                        y3="-4.58723136"
                        z3="-0.44094209"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.03447529"
                        y3="2.26278993"
                        z3="-0.34453348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50107343"
                        y3="-0.30740755"
                        z3="2.17791164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.98716496"
                        y3="-0.00138894"
                        z3="0.52507218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H16N2)]</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="-4.24947"
                        y3="-0.05376"
                        z3="1.22696"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.42207"
                        y3="0.84599"
                        z3="-2.2148"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.05715"
                        y3="0.45344"
                        z3="0.2605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.57667"
                        y3="0.75988"
                        z3="1.70669"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.11181"
                        y3="0.96955"
                        z3="-0.76392"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.30803"
                        y3="-1.03221"
                        z3="0.07124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.30994"
                        y3="1.12957"
                        z3="0.07355"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92571"
                        y3="0.08587"
                        z3="2.01681"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71879"
                        y3="-1.17912"
                        z3="-0.10562"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.33829"
                        y3="0.15898"
                        z3="-0.10087"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.55199"
                        y3="0.63183"
                        z3="-0.38067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93782"
                        y3="0.24733"
                        z3="0.89753"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.52311"
                        y3="-2.16869"
                        z3="0.03018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6220"
                        y3="2.49984"
                        z3="0.09849"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.30021"
                        y3="-2.45277"
                        z3="-0.28327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.68498"
                        y3="0.55542"
                        z3="-0.25044"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.05974"
                        y3="-3.44829"
                        z3="-0.1548"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.97297"
                        y3="2.9010"
                        z3="-0.05581"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.46089"
                        y3="-3.59049"
                        z3="-0.30054"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.99563"
                        y3="1.93495"
                        z3="-0.22672"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.55655"
                        y3="0.75198"
                        z3="-1.38653"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68087"
                        y3="1.85792"
                        z3="1.80411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.17932"
                        y3="0.43575"
                        z3="2.44481"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.88349"
                        y3="0.55164"
                        z3="-1.76198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.00364"
                        y3="2.06944"
                        z3="-0.85856"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.34156"
                        y3="0.50848"
                        z3="2.95368"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.77034"
                        y3="-0.9958"
                        z3="2.20339"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.61107"
                        y3="-2.07517"
                        z3="0.10637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8396"
                        y3="3.25672"
                        z3="0.22986"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.38214"
                        y3="-2.5621"
                        z3="-0.41775"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.47899"
                        y3="-0.18718"
                        z3="-0.38694"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.5823"
                        y3="-4.33536"
                        z3="-0.1934"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23008"
                        y3="3.96597"
                        z3="-0.0450"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.89378"
                        y3="-4.58723"
                        z3="-0.44094"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.03447"
                        y3="2.26279"
                        z3="-0.34453"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50107"
                        y3="-0.30741"
                        z3="2.17791"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.98717"
                        y3="-0.00139"
                        z3="0.52507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C19H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</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/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/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-3142.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=000246901-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000777 0.000173 0.018166 0.004333</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.666825e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1543.7448401747</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-4.249472"
                                 y3="-0.053759"
                                 z3="1.226963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.422069"
                                 y3="0.84599"
                                 z3="-2.214802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.057149"
                                 y3="0.453435"
                                 z3="0.260499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.576674"
                                 y3="0.759881"
                                 z3="1.706692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.111807"
                                 y3="0.969546"
                                 z3="-0.763916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.308032"
                                 y3="-1.032211"
                                 z3="0.071244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.30994"
                                 y3="1.129574"
                                 z3="0.073548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.925713"
                                 y3="0.085868"
                                 z3="2.016815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.71879"
                                 y3="-1.179122"
                                 z3="-0.105621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.338288"
                                 y3="0.158978"
                                 z3="-0.100868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.551985"
                                 y3="0.631833"
                                 z3="-0.380668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.937824"
                                 y3="0.247333"
                                 z3="0.897533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.523107"
                                 y3="-2.16869"
                                 z3="0.03018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6220"
                                 y3="2.499842"
                                 z3="0.098493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.300209"
                                 y3="-2.452766"
                                 z3="-0.283267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.684977"
                                 y3="0.555423"
                                 z3="-0.250437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.059744"
                                 y3="-3.448293"
                                 z3="-0.154797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.972974"
                                 y3="2.901002"
                                 z3="-0.055813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.460894"
                                 y3="-3.590488"
                                 z3="-0.300541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.995625"
                                 y3="1.93495"
                                 z3="-0.226718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.556546"
                                 y3="0.75198"
                                 z3="-1.386532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.680866"
                                 y3="1.85792"
                                 z3="1.804114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.179315"
                                 y3="0.435754"
                                 z3="2.444814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.883491"
                                 y3="0.551643"
                                 z3="-1.761983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.003636"
                                 y3="2.069441"
                                 z3="-0.858563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.341562"
                                 y3="0.508483"
                                 z3="2.953684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.770341"
                                 y3="-0.995801"
                                 z3="2.203395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.611072"
                                 y3="-2.075172"
                                 z3="0.106374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.8396"
                                 y3="3.256723"
                                 z3="0.229856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.382141"
                                 y3="-2.562096"
                                 z3="-0.417753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.478993"
                                 y3="-0.18718"
                                 z3="-0.386936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.582304"
                                 y3="-4.335358"
                                 z3="-0.193403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.230078"
                                 y3="3.965974"
                                 z3="-0.044996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.89378"
                                 y3="-4.587231"
                                 z3="-0.440942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.034475"
                                 y3="2.26279"
                                 z3="-0.344533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.501073"
                                 y3="-0.307408"
                                 z3="2.177912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.987165"
                                 y3="-0.001389"
                                 z3="0.525072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.561613 0.000000 4.332075 5.033263 0.000000 3.792307 5.492958 1.566936 0.000000 3.854308 3.616375 1.558236 2.536579 0.000000 4.802489 5.579203 1.541531 2.582438 2.592386 0.000000 5.799802 6.178422 1.536570 2.522527 2.567453 2.382675 0.000000 2.458296 4.971535 2.590614 1.539603 3.029157 3.166222 3.916000 0.000000 6.217907 6.801461 2.439927 3.509041 3.614195 1.429371 2.351454 4.403105 0.000000 6.723613 7.116399 2.440371 3.482149 3.605525 2.360189 1.424773 4.761474 1.474555 0.000000 2.436386 2.628141 2.582078 2.876686 1.528084 3.339605 3.920271 2.537365 4.647013 4.921042 0.000000 1.385497 3.499715 2.957462 2.548033 2.572225 3.585466 4.415971 1.517640 4.972439 5.370472 1.389428 0.000000 4.448710 5.415731 2.673145 3.374921 3.290240 1.408568 3.773657 3.316181 2.454341 3.690907 3.482538 3.524248 0.000000 6.501423 6.679621 2.652088 3.232327 3.249501 3.768641 1.405574 4.700372 3.685893 2.456106 4.597956 5.148228 5.138224 0.000000 7.136831 7.733152 3.781378 4.749473 4.856449 2.472332 3.733780 5.439987 1.411303 2.618382 5.750480 6.010143 2.854831 5.013385 0.000000 8.093781 8.346697 3.778222 4.694020 4.841931 3.745373 2.464836 6.069659 2.625930 1.411776 6.238789 6.728614 5.020708 2.856290 3.311776 0.000000 5.656984 6.539964 3.925508 4.645309 4.610950 2.439302 4.751000 4.598721 2.811403 4.266975 4.849698 4.873445 1.418209 6.155088 2.455048 5.401963 0.000000 7.908214 7.973140 3.907977 4.504534 4.573551 4.752707 2.433182 6.018131 4.268825 2.814880 5.981624 6.548921 6.158876 1.417699 5.400665 2.458977 6.986434 0.000000 6.888396 7.612883 4.355747 5.206379 5.256179 2.830565 4.737269 5.509523 2.432939 3.855929 5.825600 5.959276 2.463158 6.105514 1.413916 4.705065 1.415868 6.669762 0.000000 8.605218 8.717562 4.342493 5.101449 5.225557 4.742485 2.819875 6.596574 3.859545 2.432423 6.677800 7.223898 6.109402 2.461496 4.704220 1.414270 6.669006 1.417138 6.079537 0.000000 2.821297 1.201665 3.879126 4.295083 2.532140 4.499268 5.094811 3.832244 5.761862 6.062479 1.426654 2.419595 4.442875 5.663714 6.766770 7.332735 5.677765 7.001696 6.723921 7.731745 0.000000 4.089324 5.583215 2.178152 1.107265 2.751308 3.511925 2.736541 2.176018 4.316140 3.953562 3.126923 2.917146 4.402876 2.936733 5.641452 4.997826 5.704536 4.230590 6.221082 5.098998 4.435410 0.000000 4.619192 6.561482 2.197148 1.105170 3.499697 2.793801 2.717094 2.176407 3.388588 3.349368 3.934691 3.485131 3.620357 3.441950 4.503795 4.423614 4.675264 4.487217 5.038853 4.893761 5.360585 1.781282 0.000000 4.542041 3.579556 2.186989 3.488439 1.105852 2.699823 2.917930 3.947466 3.537082 3.646004 2.167564 3.374302 3.277489 3.678904 4.620500 4.812035 4.412735 4.827300 4.978876 5.298712 2.706718 3.803218 4.340522 0.000000 4.403731 3.875810 2.181654 2.911662 1.109247 3.493603 2.665486 3.612836 4.304845 3.923318 2.166214 3.185127 4.356894 2.827572 5.629983 4.964389 5.663166 4.141175 6.198394 5.040826 2.920925 2.690496 3.870479 1.770399 0.000000 2.633971 5.581726 3.531971 2.175550 3.942769 4.207439 4.691951 1.108719 5.356661 5.599414 3.343261 2.156730 4.361297 5.275173 6.386931 6.825523 5.575392 6.559384 6.469174 7.232545 4.513641 2.429074 2.572753 4.936127 4.331266 0.000000 2.826120 5.472140 2.968191 2.180361 3.619557 2.977756 4.305996 1.108585 4.187982 4.850152 3.152387 2.147947 2.766609 5.306422 4.987546 6.179651 3.863288 6.541264 4.841795 6.909495 4.374110 3.080601 2.430801 4.348024 4.399901 1.775415 0.000000 3.507561 4.671483 2.971916 3.415922 3.205773 2.184482 4.336333 2.901530 3.454827 4.542226 2.906958 2.789307 1.094632 5.602104 3.948736 5.924144 2.178370 6.767724 3.449455 6.901238 3.742516 4.383699 3.870211 3.304586 4.298593 3.913574 2.363875 0.000000 6.152411 6.282766 2.943386 3.228172 3.166504 4.324659 2.184128 4.571050 4.534561 3.457090 4.331932 4.875567 5.597495 1.096483 5.915652 3.952705 6.761167 2.181612 6.895769 3.451961 5.311548 2.597452 3.646900 3.775437 2.447818 5.009177 5.365688 5.869425 0.000000 8.199900 8.703455 4.624086 5.587577 5.726071 3.468402 4.261903 6.411876 2.185585 2.931602 6.739170 7.040229 3.950490 5.384034 1.095726 3.136659 3.448596 5.490342 2.182320 4.542717 7.750291 6.401661 5.238272 5.449582 6.393785 7.318184 5.989304 5.044203 6.382990 0.000000 8.877419 9.145351 4.626677 5.553375 5.721641 4.280295 3.462482 6.846374 2.946491 2.187299 7.078522 7.539750 5.396422 3.951979 3.144953 1.095697 5.497136 3.451754 4.549603 2.182373 8.151754 5.967184 5.185951 5.585056 5.947604 7.626510 6.813065 6.395057 5.048374 2.616154 0.000000 5.813575 6.758418 4.838838 5.438001 5.361704 3.431256 5.789416 5.122212 3.906989 5.360735 5.346746 5.266847 2.178978 7.187776 3.443996 6.490969 1.095719 8.063736 2.177376 7.763717 6.012544 6.508186 5.504885 5.141394 6.453015 6.038372 4.278868 2.501334 7.735674 4.348749 6.546874 0.000000 8.586024 8.543870 4.820489 5.276249 5.324227 5.790830 3.427265 6.774103 5.362805 3.910451 6.682920 7.263585 7.192090 2.180836 6.490120 3.446882 8.064393 1.095621 7.765013 2.178106 7.628089 4.812336 5.288550 5.614904 4.709890 7.210374 7.394502 7.743067 2.508578 6.540472 4.350333 9.136104 0.000000 7.814974 8.518006 5.450363 6.269536 6.325791 3.926207 5.769526 6.516667 3.429033 4.779094 6.856172 6.964835 3.451469 7.112767 2.178529 5.448997 2.177785 7.575396 1.095719 6.855836 7.688132 7.294453 6.041304 5.988857 7.271912 7.444992 5.772059 4.346721 7.942851 2.513350 5.103596 2.501141 8.666013 0.000000 9.696787 9.743277 5.437321 6.160459 6.294851 5.776605 3.915499 7.665453 4.785144 3.428531 7.759878 8.316390 7.117945 3.449268 5.451278 2.178325 7.576306 2.177260 6.858081 1.095705 8.784871 6.119291 5.889915 6.321354 6.063035 8.268116 7.963408 7.948870 4.349115 5.100499 2.512511 8.666407 2.499281 7.536315 0.000000 1.015847 4.542302 4.899369 4.094150 4.666057 5.300083 6.345166 2.610191 6.682896 7.224072 3.350739 2.095437 4.888899 7.049586 7.544362 8.582119 6.008972 8.434738 7.243369 9.110669 3.836625 4.407080 4.746531 5.417346 5.205925 2.435362 2.816280 3.970940 6.709750 8.600358 9.339940 6.099530 9.108996 8.128310 10.192905 0.000000 1.019600 2.923062 4.958016 4.629059 4.197929 5.413655 6.413773 3.406670 6.837738 7.353896 2.674217 2.097710 4.986976 7.079491 7.731008 8.724534 6.149363 8.492651 7.425681 9.219822 2.503690 4.861809 5.528926 4.730392 4.698009 3.627305 3.762124 3.984205 6.682338 8.802921 9.511804 6.221117 9.142649 8.325295 10.310964 1.749804 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H16N2</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="4.213255"
                                 y3="-0.117219"
                                 z3="1.072891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.267989"
                                 y3="-1.01291"
                                 z3="-2.373822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.017877"
                                 y3="-0.448978"
                                 z3="0.20437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.52237"
                                 y3="-0.780852"
                                 z3="1.637298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.990368"
                                 y3="-1.004854"
                                 z3="-0.84565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.326013"
                                 y3="1.05097"
                                 z3="0.026812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.415612"
                                 y3="-1.067862"
                                 z3="0.048274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.904875"
                                 y3="-0.163722"
                                 z3="1.916951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.733297"
                                 y3="1.2562"
                                 z3="-0.116484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.406997"
                                 y3="-0.05535"
                                 z3="-0.099889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4518"
                                 y3="-0.727701"
                                 z3="-0.495728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.882976"
                                 y3="-0.36322"
                                 z3="0.77382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.549951"
                                 y3="2.152493"
                                 z3="-0.03148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.783067"
                                 y3="-2.424235"
                                 z3="0.07775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.265872"
                                 y3="2.553168"
                                 z3="-0.277779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.771981"
                                 y3="-0.395728"
                                 z3="-0.21852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.016019"
                                 y3="3.455495"
                                 z3="-0.200058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.152636"
                                 y3="-2.769133"
                                 z3="-0.045525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.381132"
                                 y3="3.655525"
                                 z3="-0.312478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.138435"
                                 y3="-1.761406"
                                 z3="-0.190322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.426717"
                                 y3="-0.885949"
                                 z3="-1.52521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.58359"
                                 y3="-1.882531"
                                 z3="1.729988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.202145"
                                 y3="-0.428193"
                                 z3="2.393679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.756091"
                                 y3="-0.574923"
                                 z3="-1.837206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.834885"
                                 y3="-2.099091"
                                 z3="-0.939979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.324847"
                                 y3="-0.605874"
                                 z3="2.8429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.798517"
                                 y3="0.922846"
                                 z3="2.109355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.634639"
                                 y3="2.014165"
                                 z3="0.018884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.029579"
                                 y3="-3.212987"
                                 z3="0.189102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.34525"
                                 y3="2.707223"
                                 z3="-0.386528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.53778"
                                 y3="0.379251"
                                 z3="-0.334763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.692909"
                                 y3="4.315569"
                                 z3="-0.251952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.452978"
                                 y3="-3.822682"
                                 z3="-0.030841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.77585"
                                 y3="4.669616"
                                 z3="-0.440603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.19236"
                                 y3="-2.045969"
                                 z3="-0.284315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.497293"
                                 y3="0.123019"
                                 z3="2.01817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.931515"
                                 y3="-0.197709"
                                 z3="0.353719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4666628 0.2508634 0.1949237</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11430 LenP2D= 37560.</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= 242 RedAO= T EigKep= 2.08D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 238 238 239 239 239 MxSgAt= 37 MxSgA2= 37.</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">-841.712718377317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.785738024562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073019647245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.862173936586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076435912023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.507019961523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.355153975063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.959842947660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.452822986137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.986139487202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026296539542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988105137929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001965650727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988367805392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262667463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988403467144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035661752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988408894590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005427446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988291607035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000117287555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988292036878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988291852342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000184536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988292267285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988292289364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988292292195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988292292390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988292292376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.988292292388</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">-841.988292292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.375500166062e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.042610572841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.819327423768e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   939524096 MDV=   507043571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043571 LenY=   506984566</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=  29403 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523480 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=439468190.</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= 29403 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.34D+02 1.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.71D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.84D-01 8.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.21D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.01D-07 5.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.91D-11 3.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.30D-15 5.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 539 with 114 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 215.24 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">261.754 18.230 236.403 1.254 2.171 147.575</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">480.115 37.740 471.368 2.935 13.071 298.613</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">PT3879.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T07:34:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.02704 -13.99632 -9.97036 -9.93258 -9.93148 -9.92243 -9.92160 -9.91440 -9.91420 -9.91296 -9.91264 -9.91235 -9.91186 -9.90994 -9.90971 -9.90945 -9.90939 -9.90880 -9.90842 -9.90788 -9.90677 -0.86315 -0.81771 -0.81591 -0.76979 -0.76268 -0.72286 -0.70262 -0.69697 -0.67594 -0.65701 -0.64922 -0.59819 -0.58877 -0.57148 -0.54366 -0.53017 -0.52213 -0.49952 -0.49360 -0.48736 -0.45982 -0.44724 -0.42806 -0.42266 -0.40647 -0.40089 -0.39804 -0.39088 -0.37836 -0.37757 -0.37555 -0.36932 -0.36140 -0.34670 -0.34169 -0.33462 -0.31715 -0.31059 -0.30902 -0.30549 -0.30238 -0.29417 -0.28818 -0.28502 -0.27907 -0.27394 -0.25637 -0.22771 -0.22388 -0.19827 -0.18191</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.06616 -0.05073 -0.04473 -0.03217 -0.00536 -0.00280 0.04660 0.06920 0.07687 0.08267 0.08556 0.09265 0.09500 0.10649 0.10847 0.11840 0.12258 0.12642 0.13043 0.13413 0.13616 0.14097 0.14341 0.15908 0.16017 0.16842 0.17170 0.18082 0.18976 0.19561 0.19921 0.20863 0.21165 0.21303 0.22692 0.22967 0.24076 0.24617 0.25108 0.25833 0.26797 0.27257 0.27424 0.28363 0.28947 0.29264 0.29857 0.30310 0.31421 0.32311 0.32451 0.32758 0.33556 0.35321 0.35666 0.35796 0.36073 0.36141 0.37173 0.37368 0.38083 0.38328 0.38956 0.39574 0.40113 0.40664 0.40900 0.41555 0.42081 0.42496 0.42712 0.43393 0.43963 0.44294 0.45100 0.45382 0.46210 0.46560 0.47718 0.48640 0.50301 0.51306 0.52134 0.52560 0.53676 0.53895 0.54930 0.56672 0.57709 0.58409 0.58927 0.59815 0.60144 0.60844 0.61009 0.63534 0.64335 0.65116 0.67507 0.68198 0.69161 0.69723 0.70543 0.71738 0.73629 0.74964 0.79098 0.80609 0.82013 0.84325 0.85665 0.87081 0.87773 0.90583 0.92473 0.93600 0.94943 0.95893 0.96489 0.96661 0.98096 0.98906 0.99351 1.01167 1.02119 1.03766 1.05764 1.10783 1.12201 1.14043 1.14901 1.15993 1.16786 1.18953 1.20124 1.22151 1.23020 1.24663 1.28114 1.29117 1.29679 1.36962 1.37675 1.39868 1.44896 1.47020 1.48541 1.49973 1.53398 22.29208 22.41002 22.44925 22.52369 22.57804 22.58921 22.59666 22.62431 22.63116 22.65433 22.67560 22.67992 22.70165 22.72212 22.73880 22.74659 22.77842 22.81346 22.81930 31.48046 31.51214</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.667774 -0.051428 0.054170 -0.464678 -0.587682 0.180647 0.320274 -0.556280 0.130737 0.133119 0.236337 0.217743 -0.377920 -0.446604 -0.407043 -0.402618 -0.272523 -0.253477 -0.235971 -0.236665 -0.340990 0.231157 0.238733 0.258497 0.239596 0.231992 0.270015 0.260599 0.246594 0.241729 0.241942 0.226633 0.226445 0.227495 0.227258 0.313630 0.346313</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.007831 -0.051428 0.054170 0.005212 -0.089589 0.180647 0.320274 -0.054273 0.130737 0.133119 0.236337 0.217743 -0.117321 -0.200010 -0.165314 -0.160676 -0.045890 -0.027032 -0.008476 -0.009407 -0.340990</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">-5.29036048e-01 3.66180516e-01 2.02630217e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.61753862e+02 1.82295126e+01 2.36402683e+02 1.25386660e+00 2.17058516e+00 1.47574940e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.9506 -0.0008 -0.0007 -0.0005 0.1236 4.8699 39.3983 55.0311 70.8114</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">39.3975 55.0264 70.8040 99.5856 124.2318 125.6918 175.6952 184.4632 187.5505 242.2763 265.2631 291.7925 299.3130 310.0677 361.7791 372.1494 410.6399 428.1265 437.5275 459.5233 479.9842 509.8208 528.3526 534.0866 556.7201 569.3960 572.7265 602.2823 618.0150 627.6172 654.3443 698.9077 714.7763 744.5704 756.6884 759.3548 769.3914 797.4765 827.4422 863.4065 877.8490 883.0053 932.8231 944.4781 947.3164 954.2049 963.8318 984.9927 987.5105 996.8169 1025.3089 1028.8212 1049.3464 1051.9548 1099.2570 1111.2413 1118.7312 1148.4864 1157.5180 1171.6186 1176.3883 1189.4565 1203.2108 1213.0180 1234.1264 1239.4572 1271.1805 1293.1469 1304.5251 1307.2122 1328.9309 1343.5367 1377.9702 1402.5697 1407.1567 1436.2870 1442.6458 1455.6337 1460.7131 1463.8322 1472.9776 1483.5298 1588.1831 1593.2844 1615.5971 1619.8463 1622.2878 1651.9890 2133.7717 2964.1761 2968.5336 2990.9534 3016.6651 3029.1014 3058.8164 3118.3058 3124.1287 3128.3419 3134.3217 3142.4774 3147.6763 3161.6422 3162.9707 3531.5105 3682.3833</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">6.1084 5.1984 5.1494 5.0027 3.5513 6.2935 3.3987 4.7995 3.4467 3.3429 4.1857 4.0583 2.3929 3.7759 1.3341 2.4283 6.0201 3.2755 3.3900 2.9402 3.5824 5.1620 4.3526 1.3395 3.7966 3.7155 3.5078 4.0687 6.8059 4.2594 5.2213 4.3792 4.7245 2.5638 2.3558 1.8091 1.9175 2.5279 2.1055 2.3624 1.3793 1.5753 2.8913 1.4778 1.7259 1.9529 1.9848 1.3338 1.3379 6.4379 2.2220 2.3251 2.0950 1.9905 1.9898 1.7985 2.7711 2.7014 1.5993 1.1165 1.1318 1.3004 2.4846 2.7132 1.5462 1.7659 1.5837 1.6328 1.7028 1.6942 1.4285 1.5191 7.5303 3.9885 3.9235 2.2540 2.6577 1.1093 1.0911 1.7107 1.3767 4.0018 6.5550 6.9433 7.0416 6.8070 1.7665 2.2435 12.5784 1.0644 1.0594 1.0657 1.0951 1.0967 1.1025 1.0869 1.0852 1.0880 1.0896 1.0940 1.0944 1.1002 1.1001 1.0468 1.1023</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0056 0.0093 0.0152 0.0292 0.0323 0.0586 0.0618 0.0962 0.0714 0.1156 0.1735 0.2036 0.1263 0.2139 0.1029 0.1981 0.5981 0.3537 0.3824 0.3658 0.4863 0.7905 0.7159 0.2251 0.6933 0.7097 0.6779 0.8696 1.5316 0.9885 1.3172 1.2603 1.4221 0.8374 0.7947 0.6146 0.6688 0.9472 0.8493 1.0376 0.6262 0.7237 1.4823 0.7767 0.9126 1.0476 1.0864 0.7624 0.7687 3.7690 1.3763 1.4500 1.3592 1.2978 1.4166 1.3085 2.0434 2.0993 1.2625 0.9030 0.9229 1.0839 2.1193 2.3522 1.3875 1.5984 1.5078 1.6087 1.7073 1.7057 1.4864 1.6157 8.4244 4.6229 4.5773 2.7397 3.2589 1.3849 1.3717 2.1597 1.7599 5.1891 9.7414 10.3850 10.8289 10.5234 2.7392 3.6074 33.7419 5.5103 5.5001 5.6168 5.8714 5.9287 6.0774 6.2272 6.2407 6.2734 6.3067 6.3649 6.3887 6.4794 6.4847 7.6918 8.8069</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">2.0385 0.8273 2.0676 1.2660 0.8431 6.2358 0.1415 0.3975 0.2686 2.8699 0.2945 0.3012 1.0464 0.2724 76.4639 32.9171 1.6648 6.2794 4.9662 41.5108 2.9255 1.0946 0.0758 91.9148 7.4020 1.0263 0.6014 8.3630 7.0461 8.5302 1.5526 2.5931 2.3502 52.8487 23.4439 8.4478 75.3130 0.3825 4.3281 4.3461 0.7032 0.1325 2.0207 1.9710 1.7272 2.7421 2.5883 0.0389 0.2483 3.0529 3.4027 10.1574 2.4605 0.8261 9.1024 0.3595 0.8278 0.9595 0.2002 0.1115 0.6098 3.5798 23.3638 21.9303 2.1043 2.5174 7.3324 8.6041 1.7578 1.3240 1.0579 6.7703 9.4295 4.1448 44.8936 24.3142 19.2514 16.3601 14.3731 6.1404 12.3272 3.6313 0.7966 0.4849 2.2238 1.3985 49.7085 257.1340 112.4096 23.8510 37.9763 15.8192 30.3176 10.9001 26.3556 7.9499 2.4667 3.8339 4.7090 21.1763 32.1736 52.6594 18.3366 57.9129 33.7660</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="2.444814"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.883491"
                        y3="0.551643"
                        z3="-1.761983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.003636"
                        y3="2.069441"
                        z3="-0.858563"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.341562"
                        y3="0.508483"
                        z3="2.953684"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.770341"
                        y3="-0.995801"
                        z3="2.203395"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.611072"
                        y3="-2.075172"
                        z3="0.106374"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8396"
                        y3="3.256723"
                        z3="0.229856"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.382141"
                        y3="-2.562096"
                        z3="-0.417753"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.478993"
                        y3="-0.18718"
                        z3="-0.386936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.582304"
                        y3="-4.335358"
                        z3="-0.193403"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.230078"
                        y3="3.965974"
                        z3="-0.044996"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.89378"
                        y3="-4.587231"
                        z3="-0.440942"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.034475"
                        y3="2.26279"
                        z3="-0.344533"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.501073"
                        y3="-0.307408"
                        z3="2.177912"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.987165"
                        y3="-0.001389"
                        z3="0.525072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N2/c20-12-13-11-19(10-9-18(13)21)16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8H,9-11,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,13,14,8,4,5,21,11,9,10,6,7,12,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37NN1CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s6;s7s9;s5;s1s8s11;s6;s7;s9;s10;s13;s14;s15s17;s16s18;s2s11;s4;s4;s5;s5;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
