<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029449</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.5639"
                        y3="-0.2512"
                        z3="0.8257"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.2593"
                        y3="1.7122"
                        z3="0.1842"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.6595"
                        y3="-0.4850"
                        z3="-0.3180"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.4265"
                        y3="0.0552"
                        z3="-1.5392"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.7753"
                        y3="0.5048"
                        z3="-0.9951"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.9245"
                        y3="-0.2859"
                        z3="0.2891"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3085"
                        y3="0.1749"
                        z3="-0.1380"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9584"
                        y3="-0.4722"
                        z3="-0.1551"/>
                  <atom elementType="C" id="a9" x3="0.0911" y3="1.5168" z3="0.0722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3776"
                        y3="-1.2071"
                        z3="1.9099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9250"
                        y3="0.5148"
                        z3="0.0495"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3773"
                        y3="-1.8068"
                        z3="-0.3256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2950"
                        y3="0.2326"
                        z3="0.0926"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.8809"
                        y3="2.9990"
                        z3="0.4113"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7443"
                        y3="-2.1038"
                        z3="-0.2849"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6867"
                        y3="-1.0982"
                        z3="-0.0786"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5221"
                        y3="-1.5638"
                        z3="-0.4733"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.9256"
                        y3="0.8750"
                        z3="-2.0648"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5786"
                        y3="-0.7556"
                        z3="-2.2626"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.5898"
                        y3="0.3168"
                        z3="-1.7008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7506"
                        y3="1.5806"
                        z3="-0.7812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2510"
                        y3="-1.3101"
                        z3="0.0680"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6467"
                        y3="0.1791"
                        z3="0.9671"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.7849"
                        y3="2.3436"
                        z3="0.1504"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0622"
                        y3="-0.9836"
                        z3="2.7355"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5534"
                        y3="-2.2401"
                        z3="1.5892"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.3621"
                        y3="-1.1412"
                        z3="2.3148"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6583"
                        y3="-2.6046"
                        z3="-0.4869"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.0338"
                        y3="1.0107"
                        z3="0.2526"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4389"
                        y3="2.9514"
                        z3="1.3499"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1115"
                        y3="3.7724"
                        z3="0.4772"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5488"
                        y3="3.2121"
                        z3="-0.4271"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0733"
                        y3="-3.1313"
                        z3="-0.4156"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.7435"
                        y3="-1.3514"
                        z3="-0.0504"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/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-21190.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=000029449.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 6 10 9 11 14 4 7 17 5 18 19 6 20 21 22 23 8 9 11 12 24 25 26 27 13 15 28 16 29 30 31 32 16 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4767 1.463 1.4574 1.3691 1.3766 1.447 1.5399 1.5143 1.0985 1.5223 1.0951 1.0972 1.5155 1.094 1.0971 1.0975 1.0943 1.4227 1.3756 1.3965 1.4092 1.0822 1.0956 1.0958 1.0952 1.3994 1.3995 1.086 1.3978 1.0848 1.093 1.0929 1.0929 1.3935 1.0868 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 6 9 9 11 1 1 1 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 3 3 8 7 7 11 2 2 7 1 1 1 25 25 26 2 2 8 8 8 15 11 11 16 2 2 2 30 30 31 12 12 16 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 10 10 11 14 14 4 7 17 7 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 9 9 11 12 12 7 24 24 25 26 27 26 27 27 8 13 13 15 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">106.3648 113.2062 112.0979 110.1719 124.2974 125.5306 104.691 112.6652 109.9726 112.6907 107.138 109.461 105.157 114.5447 109.4308 110.8375 109.3339 107.4677 103.6511 112.2319 109.8361 112.5615 110.4025 108.1218 101.9391 111.8823 112.1138 110.2114 111.6104 108.9678 126.5004 125.7528 107.7468 107.0451 134.1828 118.7721 107.9164 121.1601 130.9235 110.3 112.3382 110.7378 108.2161 106.7697 108.28 107.1197 130.2255 122.6548 119.1991 121.1246 119.6762 117.5524 121.7768 120.6709 108.3826 109.6545 108.3927 109.7822 110.8102 109.7857 120.7795 119.5282 119.6922 121.0421 119.4069 119.551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 11 11 14 14 9 9 14 14 9 9 9 11 11 11 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 9 9 3 3 8 8 7 7 12 12 7 7 11 11 2 2 8 8 8 8 28 28 11 11 29 29 12 12 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">4 7 17 4 7 17 5 22 23 5 22 23 25 26 27 25 26 27 7 24 7 24 8 13 8 13 30 31 32 30 31 32 5 18 19 5 18 19 5 18 19 8 9 8 9 8 9 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 2 24 2 24 2 13 2 13 15 28 15 28 16 29 16 29 16 33 16 33 15 34 15 34 13 34 13 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-28.298 -151.0943 86.4994 -151.8356 85.368 -37.0382 42.4842 -75.2563 161.9724 166.7106 48.9701 -73.8012 -179.3636 59.8162 -61.3941 60.3097 -60.5105 178.2792 -0.0085 179.9777 179.9984 -0.0153 -0.0033 -180.0 179.9897 -0.007 -119.8252 0.0029 119.8412 60.1828 -179.9891 -60.1508 2.8236 -119.1046 120.1642 125.6034 3.6752 -117.056 -113.9438 124.128 3.3969 -122.4021 57.6092 119.4017 -60.587 0.2914 -179.6973 22.3162 144.0389 -95.6523 146.6212 -91.6561 28.6526 -95.0902 26.6325 146.9412 -39.3937 79.5391 -159.2365 -160.8957 -41.9629 79.2615 78.1809 -162.8864 -41.662 179.9911 -0.016 -0.0186 179.9744 -179.9929 0.0226 0.0166 -179.9678 0.0133 -179.9897 -179.9809 0.0161 179.994 0.0228 -0.0137 -179.9849 179.9994 -0.0121 0.0031 179.9916 -0.0076 -179.9901 179.9641 -0.0184 -0.025 179.99 179.9864 0.0014 0.0276 -179.9874 -179.9899 -0.0049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 8152 LenP2D= 27196.</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= 196 RedAO= T EigKep= 5.87D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 9 out of a maximum of 204</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="96">0.00238 0.00515 0.00843 0.00933 0.01062 0.01369 0.01631 0.01848 0.01954 0.02005 0.02051 0.02073 0.02101 0.02107 0.02134 0.02138 0.02151 0.02257 0.02339 0.02632 0.03335 0.04664 0.04773 0.05175 0.05259 0.05646 0.06167 0.06456 0.06894 0.07096 0.07178 0.07304 0.07396 0.07552 0.07612 0.08222 0.09367 0.10487 0.13828 0.15650 0.15887 0.15957 0.16000 0.16000 0.16000 0.16001 0.16011 0.16023 0.16066 0.16149 0.16355 0.18756 0.20731 0.21997 0.22594 0.24466 0.24892 0.24996 0.25227 0.26327 0.27463 0.28577 0.29489 0.31313 0.33522 0.33807 0.33840 0.34001 0.34047 0.34138 0.34182 0.34242 0.34254 0.34338 0.34377 0.34429 0.34472 0.34514 0.34858 0.35167 0.35244 0.35316 0.35447 0.35980 0.37129 0.38913 0.39618 0.40431 0.41438 0.44033 0.45372 0.45897 0.46330 0.48020 0.50040 0.50522</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.66068003D-07.</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">0.00224423 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000183 0.00000107 0.00000107</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.82482 2.79846 2.77988 2.65768 2.64743 2.76333 2.97482 2.85142 2.12132 2.94910 2.08306 2.08698 2.91627 2.08641 2.08588 2.12033 2.08867 2.74306 2.63578 2.72705 2.68482 2.05637 2.08822 2.11726 2.08578 2.67011 2.66243 2.07150 2.66489 2.07052 2.09081 2.08168 2.09049 2.69650 2.07105 2.07103 1.85449 1.99760 2.00392 1.89231 2.20399 2.18680 1.81376 1.95751 1.91868 2.00500 1.88117 1.88538 1.84060 1.93039 1.91945 1.94957 1.94757 1.87694 1.81038 1.96861 1.92453 1.95985 1.91245 1.88732 1.79516 1.95391 1.93132 1.92498 1.97813 1.88117 2.21793 2.20493 1.85965 1.87190 2.33822 2.07306 1.92326 2.12166 2.23820 1.91852 1.97077 1.91259 1.88635 1.88928 1.88430 1.87765 2.26911 2.13642 2.07793 2.10552 2.09974 2.05035 2.12485 2.10798 1.94049 1.90794 1.93901 1.89122 1.89304 1.89087 2.11455 2.08994 2.07869 2.11406 2.08570 2.08342 -0.58124 -2.75722 1.42806 -2.81171 1.29550 -0.80241 0.76025 -1.30609 2.87825 2.98697 0.92062 -1.17823 -3.08081 1.09451 -1.00656 1.05035 -1.05752 3.12459 -0.00192 -3.13185 3.12592 -0.00401 0.00112 3.13991 -3.12689 0.01190 -2.07426 0.01297 2.09883 1.05135 3.13857 -1.05875 0.17549 -1.93497 2.27763 2.32058 0.21012 -1.86047 -1.86022 2.31251 0.24192 -2.68164 0.50480 1.53560 -1.56116 -0.56448 2.62196 0.26673 2.39163 -1.77966 2.36462 -1.79367 0.31823 -1.81686 0.30804 2.41994 -0.61755 1.46898 -2.70335 -2.74829 -0.66176 1.44910 1.43725 -2.75940 -0.64855 -3.10508 0.03792 -0.00117 -3.14135 3.10617 -0.04808 0.00190 3.13083 0.00003 -3.13902 3.14047 0.00142 3.13794 -0.00526 -0.00212 3.13786 -3.13876 0.00332 -0.00034 -3.14145 0.00182 -3.14070 -3.13816 0.00250 -0.00001 -3.14100 3.14110 0.00011 -0.00074 3.14025 -3.14141 -0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00011 0.00010 0.00014 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">-0.00008 0.00008 0.00009 0.00001 -0.00005 0.00008 0.00008 0.00014 -0.00007 0.00009 -0.00001 0.00000 -0.00013 0.00002 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00023 -0.00014 0.00000 -0.00002 0.00002 0.00009 -0.00015 -0.00010 0.00005 0.00017 -0.00006 -0.00007 0.00029 -0.00009 0.00012 -0.00019 -0.00006 0.00002 0.00004 0.00007 -0.00003 -0.00002 -0.00007 0.00004 0.00005 -0.00008 0.00006 -0.00017 0.00009 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00009 -0.00008 0.00005 0.00000 -0.00012 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00004 0.00002 0.00036 0.00032 0.00056 0.00068 0.00064 0.00088 -0.00016 -0.00028 -0.00037 -0.00053 -0.00066 -0.00075 -0.00016 -0.00017 -0.00022 0.00010 0.00009 0.00004 0.00008 0.00006 -0.00002 -0.00004 -0.00018 -0.00018 -0.00008 -0.00008 0.00007 0.00006 0.00008 -0.00005 -0.00005 -0.00004 -0.00039 -0.00065 -0.00070 -0.00047 -0.00073 -0.00078 -0.00039 -0.00065 -0.00070 0.00217 0.00169 0.00212 0.00164 0.00191 0.00143 0.00031 0.00031 0.00029 0.00069 0.00069 0.00067 0.00057 0.00056 0.00055 -0.00010 0.00001 0.00005 -0.00014 -0.00003 0.00001 -0.00002 0.00008 0.00013 -0.00057 -0.00016 -0.00017 0.00024 0.00045 0.00048 0.00006 0.00008 0.00022 0.00021 -0.00012 -0.00012 -0.00041 -0.00009 0.00003 0.00035 0.00014 -0.00005 0.00014 -0.00005 0.00003 0.00014 -0.00028 -0.00018 -0.00008 -0.00012 0.00011 0.00006 -0.00001 0.00004 -0.00012 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">0.00044 0.00041 0.00037 0.00003 0.00000 -0.00004 -0.00040 -0.00011 0.00009 0.00007 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00009 -0.00001 0.00003 -0.00004 0.00003 -0.00003 -0.00006 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00054 -0.00043 -0.00049 0.00001 -0.00002 0.00001 -0.00010 0.00031 -0.00021 -0.00004 0.00006 -0.00005 0.00014 -0.00027 0.00022 -0.00028 0.00014 0.00006 0.00002 -0.00008 -0.00016 0.00013 0.00005 0.00004 0.00002 -0.00027 -0.00007 0.00008 0.00013 0.00010 -0.00016 0.00013 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00012 0.00012 -0.00020 -0.00022 -0.00011 0.00020 0.00022 0.00013 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00005 0.00000 -0.00007 0.00004 0.00000 -0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00145 -0.00151 -0.00152 -0.00005 -0.00012 -0.00013 0.00058 0.00061 0.00071 -0.00078 -0.00076 -0.00065 -0.00072 -0.00069 -0.00064 0.00081 0.00085 0.00090 -0.00069 -0.00078 -0.00095 -0.00105 0.00015 0.00008 0.00041 0.00034 0.00144 0.00153 0.00146 0.00114 0.00123 0.00115 0.00179 0.00220 0.00215 0.00209 0.00249 0.00245 0.00205 0.00245 0.00241 0.00001 0.00058 -0.00007 0.00051 -0.00009 0.00049 -0.00136 -0.00124 -0.00136 -0.00176 -0.00163 -0.00176 -0.00179 -0.00166 -0.00178 0.00045 0.00018 0.00046 0.00046 0.00020 0.00047 0.00029 0.00003 0.00030 -0.00034 -0.00024 -0.00082 -0.00072 0.00045 0.00055 0.00093 0.00103 0.00042 0.00048 0.00034 0.00040 -0.00048 -0.00051 -0.00037 -0.00040 -0.00012 0.00011 -0.00020 0.00003 0.00016 0.00015 0.00019 0.00018 -0.00002 0.00005 -0.00025 -0.00017 0.00004 -0.00004 0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">0.00036 0.00048 0.00046 0.00003 -0.00005 0.00004 -0.00033 0.00003 0.00002 0.00016 -0.00002 0.00001 -0.00010 0.00002 0.00000 -0.00010 -0.00001 0.00005 -0.00002 0.00003 -0.00003 0.00001 -0.00003 -0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00050 -0.00067 -0.00063 0.00001 -0.00004 0.00002 -0.00001 0.00017 -0.00031 0.00002 0.00023 -0.00010 0.00007 0.00002 0.00013 -0.00016 -0.00005 0.00000 0.00004 -0.00005 -0.00010 0.00010 0.00003 -0.00003 0.00006 -0.00022 -0.00015 0.00014 -0.00004 0.00019 -0.00018 0.00018 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00012 0.00012 -0.00011 -0.00029 -0.00006 0.00020 0.00010 0.00018 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00011 0.00006 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00108 -0.00120 -0.00096 0.00063 0.00052 0.00075 0.00042 0.00033 0.00034 -0.00132 -0.00141 -0.00140 -0.00088 -0.00086 -0.00086 0.00092 0.00093 0.00094 -0.00061 -0.00073 -0.00097 -0.00109 -0.00004 -0.00010 0.00033 0.00026 0.00152 0.00160 0.00153 0.00109 0.00117 0.00111 0.00141 0.00155 0.00146 0.00162 0.00176 0.00167 0.00166 0.00180 0.00171 0.00217 0.00227 0.00205 0.00215 0.00182 0.00192 -0.00105 -0.00093 -0.00107 -0.00107 -0.00095 -0.00109 -0.00122 -0.00110 -0.00124 0.00035 0.00019 0.00051 0.00032 0.00017 0.00049 0.00027 0.00011 0.00043 -0.00091 -0.00040 -0.00099 -0.00048 0.00090 0.00103 0.00099 0.00111 0.00063 0.00069 0.00022 0.00028 -0.00089 -0.00060 -0.00034 -0.00005 0.00002 0.00005 -0.00006 -0.00002 0.00019 0.00029 -0.00009 0.00000 -0.00010 -0.00007 -0.00014 -0.00011 0.00003 0.00000 -0.00006 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.82518 2.79895 2.78034 2.65771 2.64738 2.76337 2.97449 2.85145 2.12134 2.94927 2.08305 2.08699 2.91617 2.08643 2.08588 2.12023 2.08866 2.74311 2.63576 2.72709 2.68478 2.05637 2.08819 2.11718 2.08575 2.67010 2.66244 2.07151 2.66489 2.07053 2.09083 2.08168 2.09046 2.69647 2.07105 2.07103 1.85400 1.99693 2.00328 1.89232 2.20395 2.18682 1.81375 1.95768 1.91837 2.00502 1.88140 1.88527 1.84067 1.93042 1.91957 1.94941 1.94752 1.87694 1.81042 1.96856 1.92443 1.95995 1.91248 1.88729 1.79522 1.95369 1.93117 1.92512 1.97809 1.88136 2.21775 2.20511 1.85965 1.87188 2.33822 2.07307 1.92326 2.12154 2.23832 1.91841 1.97047 1.91253 1.88656 1.88938 1.88448 1.87766 2.26915 2.13638 2.07795 2.10551 2.09973 2.05038 2.12487 2.10794 1.94051 1.90792 1.93890 1.89129 1.89306 1.89088 2.11452 2.08995 2.07871 2.11407 2.08567 2.08344 -0.58233 -2.75841 1.42709 -2.81108 1.29602 -0.80166 0.76067 -1.30577 2.87858 2.98565 0.91921 -1.17963 -3.08169 1.09365 -1.00742 1.05126 -1.05658 3.12553 -0.00253 -3.13257 3.12495 -0.00510 0.00109 3.13981 -3.12656 0.01216 -2.07274 0.01456 2.10036 1.05244 3.13975 -1.05764 0.17689 -1.93342 2.27908 2.32219 0.21188 -1.85880 -1.85855 2.31432 0.24364 -2.67947 0.50707 1.53764 -1.55901 -0.56266 2.62387 0.26567 2.39070 -1.78073 2.36354 -1.79461 0.31714 -1.81809 0.30694 2.41870 -0.61720 1.46917 -2.70284 -2.74796 -0.66159 1.44958 1.43752 -2.75929 -0.64812 -3.10599 0.03752 -0.00215 3.14135 3.10707 -0.04705 0.00288 3.13195 0.00066 -3.13833 3.14068 0.00170 3.13706 -0.00586 -0.00245 3.13781 -3.13875 0.00337 -0.00040 -3.14147 0.00201 -3.14042 -3.13825 0.00250 -0.00011 -3.14107 3.14096 0.00000 -0.00071 3.14025 -3.14147 -0.00051</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">0.000140 0.000021 0.008415 0.002244</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">-6.455613e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 6 10 9 11 14 4 7 17 5 18 19 6 20 21 22 23 8 9 11 12 24 25 26 27 13 15 28 16 29 30 31 32 16 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4948 1.4809 1.471 1.4064 1.401 1.4623 1.5742 1.5089 1.1226 1.5606 1.1023 1.1044 1.5432 1.1041 1.1038 1.122 1.1053 1.4516 1.3948 1.4431 1.4207 1.0882 1.105 1.1204 1.1037 1.413 1.4089 1.0962 1.4102 1.0957 1.1064 1.1016 1.1062 1.4269 1.096 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 6 9 9 11 1 1 1 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 3 3 8 7 7 11 2 2 7 1 1 1 25 25 26 2 2 8 8 8 15 11 11 16 2 2 2 30 30 31 12 12 16 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 10 10 11 14 14 4 7 17 7 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 9 9 11 12 12 7 24 24 25 26 27 26 27 27 8 13 13 15 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">106.2547 114.454 114.8161 108.4214 126.2794 125.2942 103.9208 112.157 109.932 114.878 107.7828 108.0241 105.4589 110.6034 109.9761 111.702 111.5873 107.5407 103.727 112.7928 110.2674 112.291 109.5752 108.1354 102.855 111.9507 110.6566 110.2931 113.3383 107.783 127.0781 126.333 106.5504 107.2521 133.9702 118.7777 110.1947 121.5619 128.2394 109.923 112.9166 109.5832 108.0802 108.2478 107.9624 107.5814 130.0106 122.4079 119.0564 120.6371 120.3064 117.4764 121.7451 120.7785 111.1816 109.317 111.0969 108.3591 108.4629 108.3387 121.1546 119.745 119.1003 121.1269 119.5018 119.3713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 11 11 14 14 9 9 14 14 9 9 9 11 11 11 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 9 9 3 3 8 8 7 7 12 12 7 7 11 11 2 2 8 8 8 8 28 28 11 11 29 29 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 7 17 4 7 17 5 22 23 5 22 23 25 26 27 25 26 27 7 24 7 24 8 13 8 13 30 31 32 30 31 32 5 18 19 5 18 19 5 18 19 8 9 8 9 8 9 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 2 24 2 24 2 13 2 13 15 28 15 28 16 29 16 29 16 33 16 33 15 34 15 34 13 34 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-33.3026 -157.9768 81.8216 -161.0988 74.2269 -45.9746 43.5593 -74.8337 164.9113 171.1406 52.7476 -67.5074 -176.5173 62.711 -57.6717 60.1804 -60.5913 179.026 -0.11 -179.4417 179.1021 -0.2295 0.0643 179.9034 -179.1575 0.6816 -118.8461 0.7429 120.254 60.238 179.827 -60.6619 10.0548 -110.8654 130.4985 132.9593 12.0391 -106.597 -106.5825 132.4973 13.8612 -153.6466 28.9226 87.9831 -89.4477 -32.3422 150.227 15.2823 137.0302 -101.9668 135.4825 -102.7696 18.2334 -104.0986 17.6493 138.6523 -35.3829 84.1666 -154.8905 -157.4653 -37.9158 83.0271 82.3483 -158.1022 -37.1594 -177.9078 2.1728 -0.0668 180.0138 177.9705 -2.7546 0.1086 179.3835 0.0016 -179.8524 179.9354 0.0814 179.7909 -0.3014 -0.1212 179.7864 -179.8379 0.19 -0.0195 -179.9917 0.1044 -179.9489 -179.8035 0.1431 -0.0007 -179.9662 179.9717 0.0062 -0.0427 179.9229 -179.9897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.5639"
                                 y3="-0.2512"
                                 z3="0.8257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.2593"
                                 y3="1.7122"
                                 z3="0.1842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.6595"
                                 y3="-0.4850"
                                 z3="-0.3180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.4265"
                                 y3="0.0552"
                                 z3="-1.5392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.7753"
                                 y3="0.5048"
                                 z3="-0.9951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.9245"
                                 y3="-0.2859"
                                 z3="0.2891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3085"
                                 y3="0.1749"
                                 z3="-0.1380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9584"
                                 y3="-0.4722"
                                 z3="-0.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.0911" y3="1.5168" z3="0.0722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3776"
                                 y3="-1.2071"
                                 z3="1.9099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9250"
                                 y3="0.5148"
                                 z3="0.0495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3773"
                                 y3="-1.8068"
                                 z3="-0.3256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.2950"
                                 y3="0.2326"
                                 z3="0.0926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.8809"
                                 y3="2.9990"
                                 z3="0.4113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7443"
                                 y3="-2.1038"
                                 z3="-0.2849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6867"
                                 y3="-1.0982"
                                 z3="-0.0786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5221"
                                 y3="-1.5638"
                                 z3="-0.4733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.9256"
                                 y3="0.8750"
                                 z3="-2.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5786"
                                 y3="-0.7556"
                                 z3="-2.2626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.5898"
                                 y3="0.3168"
                                 z3="-1.7008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.7506"
                                 y3="1.5806"
                                 z3="-0.7812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.2510"
                                 y3="-1.3101"
                                 z3="0.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.6467"
                                 y3="0.1791"
                                 z3="0.9671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.7849"
                                 y3="2.3436"
                                 z3="0.1504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0622"
                                 y3="-0.9836"
                                 z3="2.7355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5534"
                                 y3="-2.2401"
                                 z3="1.5892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.3621"
                                 y3="-1.1412"
                                 z3="2.3148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6583"
                                 y3="-2.6046"
                                 z3="-0.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.0338"
                                 y3="1.0107"
                                 z3="0.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.4389"
                                 y3="2.9514"
                                 z3="1.3499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.1115"
                                 y3="3.7724"
                                 z3="0.4772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.5488"
                                 y3="3.2121"
                                 z3="-0.4271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0733"
                                 y3="-3.1313"
                                 z3="-0.4156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.7435"
                                 y3="-1.3514"
                                 z3="-0.0504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.345494 0.000000 1.476703 3.687721 0.000000 2.388621 4.393276 1.539946 0.000000 2.313944 5.309968 2.432032 1.522316 0.000000 1.463002 5.556545 2.353388 2.388103 1.515466 0.000000 2.489399 2.219257 1.514288 2.542364 3.586385 3.670178 0.000000 3.662978 2.230979 2.622995 3.694784 4.905919 4.906601 1.422697 0.000000 3.131825 1.369053 2.572807 3.191705 3.966939 4.241666 1.375552 2.260362 0.000000 1.457375 4.972665 2.449619 3.673157 3.650095 2.422499 3.222576 3.991641 4.003106 0.000000 4.619466 1.376614 3.739425 4.655186 5.795232 5.908907 2.266983 1.396548 2.251484 4.993836 0.000000 4.390722 3.557693 3.312004 4.405538 5.686916 5.549782 2.608496 1.409150 3.655237 4.410938 2.414643 0.000000 5.924374 2.518269 5.023008 5.952294 7.158654 7.240762 3.611332 2.453120 3.621500 6.128108 1.399426 2.830480 0.000000 5.521936 1.447002 5.020415 5.569928 6.339684 6.671444 3.615348 3.636075 2.490118 6.170243 2.510795 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               </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>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.106959"
                                 y3="0.998431"
                                 z3="0.125492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.625312"
                                 y3="2.695246"
                                 z3="1.786823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.184733"
                                 y3="3.59703"
                                 z3="1.223884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.548876"
                                 y3="3.308795"
                                 z3="0.101341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.107924"
                                 y3="-3.016029"
                                 z3="-1.240669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.806133"
                                 y3="-1.262973"
                                 z3="-0.711365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.335795 0.000000 1.494828 3.758100 0.000000 2.417621 4.618366 1.574207 0.000000 2.364626 5.622419 2.494643 1.560598 0.000000 1.480883 5.665649 2.380498 2.441309 1.543224 0.000000 2.492521 2.297326 1.508907 2.598745 3.719277 3.714878 0.000000 3.849784 2.294899 2.650448 3.541790 4.910210 5.013167 1.451563 0.000000 2.976678 1.406383 2.591547 3.500914 4.323151 4.285701 1.394794 2.281655 0.000000 1.471047 4.705592 2.493805 3.763272 3.738696 2.487089 3.142123 4.292264 3.516317 0.000000 4.755966 1.400958 3.800598 4.654737 5.929149 6.039985 2.330677 1.443094 2.277241 5.101250 0.000000 4.714060 3.628245 3.352858 4.054460 5.532480 5.687408 2.643708 1.420744 3.688651 5.090862 2.464768 0.000000 6.127839 2.550390 5.094743 5.877159 7.239131 7.396720 3.684215 2.502916 3.663760 6.390774 1.412960 2.884800 0.000000 5.470762 1.462290 5.110041 5.902622 6.761842 6.792862 3.710650 3.713776 2.559298 5.747030 2.543274 4.970224 3.156257 0.000000 6.072028 4.180841 4.740590 5.387650 6.896514 7.090528 3.856280 2.438814 4.647591 6.360062 2.799925 1.408895 2.470866 5.290571 0.000000 6.667704 3.766812 5.454912 6.163140 7.638643 7.832331 4.258096 2.837206 4.638357 6.916729 2.413248 2.470071 1.410197 4.550033 1.426926 0.000000 2.153770 4.399090 1.122552 2.194914 3.125014 2.821592 2.141289 2.802191 3.417706 2.669297 4.141713 3.056302 5.281324 5.813265 4.448511 5.382313 0.000000 3.102689 4.221551 2.216863 1.102310 2.218736 3.306875 2.630508 3.439261 3.267829 4.478672 4.318212 4.079486 5.490868 5.403563 5.279348 5.878386 3.001689 0.000000 3.237255 5.321994 2.210351 1.104383 2.218861 3.081473 3.232905 3.830257 4.346490 4.420044 5.090667 3.947142 6.164979 6.678194 5.232200 6.202520 2.308582 1.780040 0.000000 3.332204 6.644207 3.375833 2.233711 1.104081 2.212037 4.674499 5.745141 5.382028 4.593838 6.847484 6.179871 8.102946 7.810354 7.526660 8.381041 3.770672 2.878596 2.415119 0.000000 2.791970 5.569130 3.099583 2.201649 1.103800 2.177464 4.020014 5.282899 4.285366 4.192008 6.088499 6.093281 7.421880 6.532452 7.406476 7.983972 3.953106 2.373140 3.040128 1.787746 0.000000 2.166609 6.365124 2.781634 2.895500 2.200355 1.122028 4.242714 5.373591 5.041996 2.742710 6.549978 5.804524 7.839271 7.584828 7.206209 8.103609 2.771225 3.929720 3.166445 2.445970 3.085488 0.000000 2.137628 6.252311 3.351942 3.412278 2.225897 1.105275 4.532976 5.909226 4.847228 2.826118 6.808280 6.693367 8.198758 7.227834 8.084908 8.744360 3.857635 4.137126 4.117106 2.753401 2.440494 1.799470 0.000000 2.851512 2.182691 2.984615 3.762219 4.199689 4.068493 2.237958 3.347281 1.088182 3.405332 3.307732 4.735148 4.651785 2.852351 5.733840 5.700545 3.946039 3.550723 4.758440 5.297453 3.952173 4.973740 4.395837 0.000000 2.119652 5.404163 3.440369 4.519374 4.153450 2.755690 4.078943 5.300991 4.197333 1.105036 5.985024 6.174067 7.292170 6.266653 7.428781 7.914823 3.715731 5.206382 5.248960 4.964956 4.445345 3.075612 2.643513 3.820865 0.000000 2.168607 5.425468 2.830238 4.070693 4.110934 2.811506 3.660020 4.589358 4.326381 1.120407 5.573793 5.096572 6.765170 6.568171 6.354296 7.083432 2.542293 4.943413 4.472949 4.783208 4.786525 2.598639 3.275123 4.397163 1.801358 0.000000 2.114395 3.970859 2.733162 4.201780 4.472506 3.427436 2.815660 3.796485 2.983963 1.103748 4.388363 4.700464 5.617775 4.937844 5.841549 6.230032 2.933924 4.738950 4.884757 5.416924 4.831033 3.763256 3.801511 2.990400 1.789747 1.798976 0.000000 4.572423 4.487487 3.180150 3.744510 5.179966 5.326723 2.988890 2.192593 4.259728 4.976247 3.467877 1.096193 3.980909 5.895788 2.178378 3.462602 2.595248 3.995469 3.390241 5.679629 5.901754 5.259105 6.390882 5.217524 6.078650 4.791339 4.796074 0.000000 6.913710 2.893606 5.995991 6.769326 8.069168 8.224422 4.524741 3.500894 4.214698 7.137242 2.196822 3.980453 1.095671 2.960939 3.466097 2.184143 6.271797 6.299590 7.135869 8.973147 8.145046 8.742307 8.954645 5.076179 7.958613 7.596514 6.291080 5.076531 0.000000 6.057160 2.128756 5.734703 6.707511 7.588128 7.459819 4.313466 4.144137 3.276782 6.087517 2.887486 5.281765 3.188732 1.106409 5.433862 4.556520 6.303950 6.311131 7.438732 8.649108 7.435723 8.178245 7.887330 3.606244 6.588702 6.838417 5.147551 6.251638 2.799014 0.000000 5.313320 2.101778 5.232717 5.976405 6.597874 6.572497 4.009734 4.373508 2.660580 5.597210 3.422676 5.729153 4.217683 1.101578 6.220170 5.591042 6.060263 5.493474 6.875363 7.671025 6.231019 7.459212 6.848662 2.504034 5.940570 6.539596 4.859264 6.559442 4.061845 1.790359 0.000000 6.240727 2.127578 5.734812 6.310654 7.243935 7.478979 4.324468 4.152542 3.283312 6.677434 2.888718 5.291095 3.185531 1.106239 5.440732 4.558082 6.458110 5.649010 7.029802 8.242534 6.953338 8.293829 7.950372 3.616723 7.232346 7.485800 5.929038 6.262309 2.786753 1.795309 1.789991 0.000000 6.852351 5.275910 5.484780 6.033766 7.548717 7.762329 4.791078 3.434385 5.690370 7.113524 3.895652 2.172156 3.452027 6.375243 1.095952 2.181364 5.029847 5.995181 5.697373 8.067342 8.146836 7.750679 8.798608 6.770663 8.203651 6.967751 6.662735 2.505814 4.356645 6.482074 7.314727 6.489756 0.000000 7.759807 4.697166 6.543219 7.215680 8.708475 8.922034 5.352381 3.932921 5.675679 7.969740 3.412053 3.452966 2.170690 5.279626 2.184310 1.095940 6.430777 6.900896 7.201754 9.425712 9.049725 9.170404 9.839134 6.719610 8.962508 8.104349 7.251315 4.354154 2.510602 5.163760 6.362339 5.163019 2.497455 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9431011 0.3354606 0.2861728</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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 8112 LenP2D= 26994.</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= 196 RedAO= T EigKep= 6.39D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34.</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">-652.578680790199</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.656483148022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077802357823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.820178321286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163695173265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.467923677417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.352254643869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.833415967936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.365492290520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872471976102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039056008166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872677439403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205463300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872689265539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011826136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872695596746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006331207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804173215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108576470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804463259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804416943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804620386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804628472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804628934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804628991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.872804628972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-652.872804629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.506203184585e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.700746752136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305579840503e+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=190329669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136610 IEndB=      136610 NGot=  4160749568 MDV=  3974242488</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3974242488 LenY=  3974203631</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=  19306 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">1.20106203e-01 6.86225023e-01 -2.70754565e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002955900 0.000908068 0.011082792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013134475 0.025445155 0.004162753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018298821 0.014111684 -0.003671286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002707820 -0.002501046 -0.014918666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012411994 0.009202333 -0.006534897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004210210 0.010759441 -0.000092761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033988772 -0.022171347 -0.000606929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010753723 -0.024034874 -0.004455550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013097516 0.001051928 -0.000800804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005854272 0.008927447 0.010095095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022024689 0.013082161 0.002950705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002092776 -0.007155046 -0.001136212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006493621 0.004482725 0.001184687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002515623 -0.004875116 -0.000456488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014088389 -0.015939533 -0.003039973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017979727 0.011663732 0.002799248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553045 -0.012208833 0.000394936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005867730 0.000999797 -0.000550439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001350113 -0.003253972 -0.005068327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006248324 0.000199129 -0.003855958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001897891 0.004489541 0.002800463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005957879 -0.013620707 -0.002340596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003712827 0.000213067 0.006980918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003688061 0.001217725 0.001183811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004772216 0.001386773 0.004094101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107538 -0.014756709 -0.003775387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006384652 0.000285919 0.000653172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005161648 -0.004471759 -0.001047942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005205453 0.005214030 0.001063454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006858244 0.006214663 0.005850282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091475 0.004402836 0.000583767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007565518 0.007488770 -0.003007642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001802171 -0.005816798 -0.000712226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006056807 -0.000941187 0.000191897</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033988772</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008889982</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">-652.888914888037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889159197598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244309562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889158067902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001129696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889160209280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002141378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889151732338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008476942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889151704275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889151956283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889152079617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889152091113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889152091758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889152091826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889152091790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-652.889152092</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.494904711178e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.667045688032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.289431455116e+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=190329669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136610 IEndB=      136610 NGot=  4160749568 MDV=  3974242488</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3974242488 LenY=  3974203631</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-14.039507 -13.979055 -9.937924 -9.924288 -9.921539 -9.916592 -9.908879 -9.899852 -9.896958 -9.892800 -9.892177 -9.892078 -9.888284 -9.886515 -9.885234 -9.884330 -0.895169 -0.838581 -0.757738 -0.723533 -0.696845 -0.672364 -0.656314 -0.642517 -0.607689 -0.596108 -0.549462 -0.527730 -0.517781 -0.508765 -0.483461 -0.455589 -0.433271 -0.424837 -0.416530 -0.411521 -0.409667 -0.387580 -0.382601 -0.369413 -0.367273 -0.361977 -0.350712 -0.341100 -0.339080 -0.324473 -0.314466 -0.308759 -0.303672 -0.297809 -0.287150 -0.282543 -0.277834 -0.270023 -0.230287 -0.189861 -0.165739 -0.156048 -0.035859 -0.003191 0.031179 0.077874 0.082968 0.087346 0.091955 0.098092 0.109368 0.114658 0.122002 0.128503 0.135962 0.137623 0.140706 0.144148 0.150157 0.157932 0.159152 0.163173 0.165454 0.175253 0.182541 0.191028 0.202854 0.205527 0.208849 0.217191 0.221580 0.226619 0.238310 0.242227 0.248361 0.252497 0.257266 0.264304 0.273095 0.278427 0.290146 0.296413 0.301970 0.302962 0.309741 0.318862 0.337848 0.340004 0.350660 0.355736 0.360551 0.370255 0.374440 0.379330 0.387596 0.394209 0.397962 0.403791 0.411318 0.413292 0.423681 0.428720 0.431133 0.435717 0.446829 0.461539 0.476313 0.489311 0.500807 0.508181 0.524399 0.530637 0.553587 0.561633 0.573738 0.594028 0.603684 0.609548 0.626808 0.633289 0.649870 0.687733 0.720101 0.721297 0.746587 0.785728 0.810651 0.857676 0.870059 0.884797 0.909260 0.925763 0.933215 0.946265 0.961539 0.967554 0.984285 0.987891 0.999699 1.018358 1.033347 1.049799 1.056246 1.063966 1.090210 1.102699 1.115270 1.131992 1.146058 1.153328 1.176806 1.183939 1.202548 1.211359 1.238989 1.240680 1.264089 1.308820 1.351787 1.381743 1.469695 1.494471 1.532202 1.587880 22.332453 22.511727 22.529069 22.548679 22.582339 22.596287 22.623115 22.629535 22.669949 22.687905 22.698911 22.702009 22.770882 22.819721 31.536199 31.556161</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">22.045621 22.048927 15.957702 15.953429 15.958523 15.954684 15.958248 15.957523 15.955081 15.952092 15.956566 15.955211 15.956356 15.957946 15.953158 15.957427 1.823344 1.678835 1.547927 1.537758 1.445151 1.572699 1.549449 1.651537 1.615385 1.509968 1.515091 1.446743 1.410247 1.445904 1.305671 1.272676 1.359765 1.193951 1.208786 1.055421 1.183516 1.203409 1.195260 1.315152 1.108747 1.139822 1.160089 1.346912 1.070978 1.295507 1.414785 1.345234 1.356256 1.342350 1.297971 1.494827 1.160029 1.164983 1.184829 1.272641 1.422920 1.644221 1.413778 1.536928 1.581520 1.261503 1.106584 1.295679 1.087344 1.170660 1.162963 1.242908 1.475927 1.423449 1.239496 1.284597 1.198166 1.201785 1.235615 1.213265 1.230583 1.205445 1.199526 1.209904 1.259926 1.067087 1.249649 1.448160 1.372570 1.383617 1.358027 1.207272 1.325054 1.408115 1.345519 1.398870 1.518572 1.245674 1.387052 1.467886 1.363404 1.942208 1.784712 1.672770 1.251519 1.856153 1.531663 1.681988 1.589470 2.110511 1.658682 2.007883 1.829381 1.554468 1.765864 1.772573 1.640697 1.817467 1.903821 1.842257 2.403056 1.867011 2.011113 1.806965 1.978287 1.891728 2.295243 1.992903 2.750098 1.683678 2.181824 2.331388 1.996391 1.892048 1.938636 1.832846 2.201439 1.801340 3.120176 1.929827 2.817634 2.249752 2.725945 2.782550 2.337878 2.262371 2.340799 2.970197 2.864633 2.772974 2.698564 2.951513 2.853598 2.939979 2.902115 2.956421 2.722773 2.955622 2.820940 2.853366 2.595368 2.642920 2.651477 2.640751 2.854732 2.779957 2.586272 2.678677 2.665512 2.647634 2.635954 2.801096 2.681322 2.627334 2.752815 2.905903 2.937126 2.837627 3.051042 3.187240 2.877032 3.072259 4.038917 3.718504 57.408626 57.405655 57.397498 57.403636 57.400900 57.401031 57.400734 57.412976 57.397818 57.392684 57.399759 57.389324 57.390207 57.384742 80.071712 80.072866</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.494904711178D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1905.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 05:56:06 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.084137 -0.128867 -0.234879 -0.502245 -0.458116 -0.390002 0.460165 0.065959 -0.476476 -0.664727 0.267062 -0.430347 -0.370585 -0.639238 -0.263115 -0.233883 0.221887 0.243261 0.218065 0.214844 0.222312 0.178120 0.233690 0.272738 0.225521 0.187290 0.244515 0.232133 0.234639 0.238622 0.229728 0.237310 0.224649 0.224109</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="53">-9.91659 -9.90888 -9.89985 -9.89696 -9.89280 -9.89218 -9.89208 -9.88828 -9.88651 -9.88523 -9.88433 -0.89517 -0.83858 -0.75774 -0.72353 -0.69685 -0.67236 -0.65631 -0.64252 -0.60769 -0.59611 -0.54946 -0.52773 -0.51778 -0.50876 -0.48346 -0.45559 -0.43327 -0.42484 -0.41653 -0.41152 -0.40967 -0.38758 -0.38260 -0.36941 -0.36727 -0.36198 -0.35071 -0.34110 -0.33908 -0.32447 -0.31447 -0.30876 -0.30367 -0.29781 -0.28715 -0.28254 -0.27783 -0.27002 -0.23029 -0.18986 -0.16574 -0.15605</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.03586 -0.00319 0.03118 0.07787 0.08297 0.08735 0.09196 0.09809 0.10937 0.11466 0.12200 0.12850 0.13596 0.13762 0.14071 0.14415 0.15016 0.15793 0.15915 0.16317 0.16545 0.17525 0.18254 0.19103 0.20285 0.20553 0.20885 0.21719 0.22158 0.22662 0.23831 0.24223 0.24836 0.25250 0.25727 0.26430 0.27310 0.27843 0.29015 0.29641 0.30197 0.30296 0.30974 0.31886 0.33785 0.34000 0.35066 0.35574 0.36055 0.37026 0.37444 0.37933 0.38760 0.39421 0.39796 0.40379 0.41132 0.41329 0.42368 0.42872 0.43113 0.43572 0.44683 0.46154 0.47631 0.48931 0.50081 0.50818 0.52440 0.53064 0.55359 0.56163 0.57374 0.59403 0.60368 0.60955 0.62681 0.63329 0.64987 0.68773 0.72010 0.72130 0.74659 0.78573 0.81065 0.85768 0.87006 0.88480 0.90926 0.92576 0.93322 0.94626 0.96154 0.96755 0.98429 0.98789 0.99970 1.01836 1.03335 1.04980 1.05625 1.06397 1.09021 1.10270 1.11527 1.13199 1.14606 1.15333 1.17681 1.18394 1.20255 1.21136 1.23899 1.24068 1.26409 1.30882 1.35179 1.38174 1.46969 1.49447 1.53220 1.58788 22.33245 22.51173 22.52907 22.54868 22.58234 22.59629 22.62311 22.62953 22.66995 22.68791 22.69891 22.70201 22.77088 22.81972 31.53620 31.55616</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-14.03951 -13.97905 -9.93792 -9.92429 -9.92154 -9.91659 -9.90888 -9.89985 -9.89696 -9.89280 -9.89218 -9.89208 -9.88828 -9.88651 -9.88523 -9.88433 -0.89517 -0.83858 -0.75774 -0.72353 -0.69685 -0.67236 -0.65631 -0.64252 -0.60769 -0.59611 -0.54946 -0.52773 -0.51778 -0.50876 -0.48346 -0.45559 -0.43327 -0.42484 -0.41653 -0.41152 -0.40967 -0.38758 -0.38260 -0.36941 -0.36727 -0.36198 -0.35071 -0.34110 -0.33908 -0.32447 -0.31447 -0.30876 -0.30367 -0.29781 -0.28715 -0.28254 -0.27783 -0.27002 -0.23029 -0.18986 -0.16574 -0.15605 -0.03586 -0.00319 0.03118 0.07787 0.08297 0.08735 0.09196 0.09809 0.10937 0.11466 0.12200 0.12850 0.13596 0.13762 0.14071 0.14415 0.15016 0.15793 0.15915 0.16317 0.16545 0.17525 0.18254 0.19103 0.20285 0.20553 0.20885 0.21719 0.22158 0.22662 0.23831 0.24223 0.24836 0.25250 0.25727 0.26430 0.27310 0.27843 0.29015 0.29641 0.30197 0.30296 0.30974 0.31886 0.33785 0.34000 0.35066 0.35574 0.36055 0.37026 0.37444 0.37933 0.38760 0.39421 0.39796 0.40379 0.41132 0.41329 0.42368 0.42872 0.43113 0.43572 0.44683 0.46154 0.47631 0.48931 0.50081 0.50818 0.52440 0.53064 0.55359 0.56163 0.57374 0.59403 0.60368 0.60955 0.62681 0.63329 0.64987 0.68773 0.72010 0.72130 0.74659 0.78573 0.81065 0.85768 0.87006 0.88480 0.90926 0.92576 0.93322 0.94626 0.96154 0.96755 0.98429 0.98789 0.99970 1.01836 1.03335 1.04980 1.05625 1.06397 1.09021 1.10270 1.11527 1.13199 1.14606 1.15333 1.17681 1.18394 1.20255 1.21136 1.23899 1.24068 1.26409 1.30882 1.35179 1.38174 1.46969 1.49447 1.53220 1.58788 22.33245 22.51173 22.52907 22.54868 22.58234 22.59629 22.62311 22.62953 22.66995 22.68791 22.69891 22.70201 22.77088 22.81972 31.53620 31.55616</array>
                        <matrix cols="196"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.127543 -0.161440 -0.150479 -0.473466 -0.435510 -0.377439 0.365064 0.090905 -0.444506 -0.647977 0.259310 -0.421739 -0.355681 -0.638817 -0.254779 -0.232805 0.200347 0.233539 0.211258 0.205922 0.223247 0.170551 0.225481 0.284829 0.220406 0.185979 0.243857 0.230179 0.230035 0.236147 0.232781 0.236771 0.217534 0.218038</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.19120398e-01 6.28132032e-01 2.76669952e-01</array>
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               <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">-652.8891521</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.195E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.072E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5378122,3.4625278,-5.0003401,-5.0300514,-1.1407147,3.5815213</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1191204 0.628132 0.27667</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="2.7055255"
                        y3="0.0073946"
                        z3="0.76368422">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025479 0.000174425 0.000029222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006493 0.000014185 -0.000034698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000091099 -0.000039277 -0.000152639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000061792 -0.000037517 0.000095148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000053000 -0.000005273 0.000010006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000126252 -0.000055208 -0.000077492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000033367 0.000018352 0.000013447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007627 -0.000027112 -0.000023356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012563 -0.000040557 0.000019789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004187 -0.000110529 0.000170431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003427 0.000014221 0.000008623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001106 0.000024288 -0.000016901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012642 -0.000003269 0.000004009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001298 -0.000002390 0.000023615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007332 -0.000000517 0.000004830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004459 -0.000006269 0.000000057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027134 -0.000014276 0.000033404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012962 0.000017475 0.000010432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007051 0.000012803 -0.000016885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005441 -0.000010008 0.000001994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007920 -0.000005393 -0.000008120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000026725 0.000012329 0.000004378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017270 0.000003128 -0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009644 0.000040050 -0.000048849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003362 0.000008614 -0.000023826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006153 0.000027078 -0.000020730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000015194 -0.000009937 -0.000007402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000820 -0.000000347 0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001653 0.000001676 -0.000004071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007096 0.000003238 0.000007788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002621 0.000007918 -0.000020882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002906 -0.000011781 0.000001689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001550 -0.000000703 0.000010804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000215 0.000000583 0.000006600</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.30755246"
                        y3="1.62756292"
                        z3="0.50029051"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.67579751"
                        y3="-0.56062012"
                        z3="-0.15910019"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29862879"
                        y3="-0.3603096"
                        z3="-1.59091161"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.77430495"
                        y3="0.08354067"
                        z3="-1.34424537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.01940655"
                        y3="-0.26771593"
                        z3="0.13834801"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.32172202"
                        y3="0.07510259"
                        z3="0.03872975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97296559"
                        y3="-0.51760943"
                        z3="-0.24324643"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.07561269"
                        y3="1.37354381"
                        z3="0.48474496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.58185964"
                        y3="-0.4357718"
                        z3="2.16092776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97375778"
                        y3="0.47828053"
                        z3="0.05531462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.39353651"
                        y3="-1.78940824"
                        z3="-0.71670474"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.35627323"
                        y3="0.23416002"
                        z3="-0.10441034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.95468449"
                        y3="2.86850662"
                        z3="0.92404838"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77091581"
                        y3="-2.03864556"
                        z3="-0.87699599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.74226429"
                        y3="-1.03802499"
                        z3="-0.5747409"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.57057778"
                        y3="-1.66416028"
                        z3="0.01767886"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.73391394"
                        y3="0.39855355"
                        z3="-2.15687168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.248324"
                        y3="-1.30553452"
                        z3="-2.15984206"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.49040758"
                        y3="-0.41917056"
                        z3="-2.01765019"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.87483703"
                        y3="1.1733636"
                        z3="-1.48760983"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.31449165"
                        y3="-1.34553157"
                        z3="0.2392673"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.81070435"
                        y3="0.34434217"
                        z3="0.6083113"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.796327"
                        y3="2.12510692"
                        z3="0.80075906"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.33666388"
                        y3="0.07468592"
                        z3="2.78607388"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.72004654"
                        y3="-1.54102101"
                        z3="2.28192549"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.58074464"
                        y3="-0.17384927"
                        z3="2.54488731"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.65911021"
                        y3="-2.56717079"
                        z3="-0.95616777"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.10695897"
                        y3="0.99843091"
                        z3="0.12549204"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.62531218"
                        y3="2.69524569"
                        z3="1.7868228"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1847326"
                        y3="3.59702975"
                        z3="1.2238841"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.54887552"
                        y3="3.30879536"
                        z3="0.1013409"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.10792375"
                        y3="-3.01602917"
                        z3="-1.24066911"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.80613265"
                        y3="-1.2629728"
                        z3="-0.71136505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/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">000029449</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18N2)]</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="2.70553"
                        y3="0.0074"
                        z3="0.76368"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.30755"
                        y3="1.62756"
                        z3="0.50029"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.6758"
                        y3="-0.56062"
                        z3="-0.1591"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29863"
                        y3="-0.36031"
                        z3="-1.59091"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.77431"
                        y3="0.08354"
                        z3="-1.34425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.01941"
                        y3="-0.26772"
                        z3="0.13835"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.32172"
                        y3="0.0751"
                        z3="0.03873"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97297"
                        y3="-0.51761"
                        z3="-0.24325"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.07561"
                        y3="1.37354"
                        z3="0.48475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.58186"
                        y3="-0.43577"
                        z3="2.16093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97376"
                        y3="0.47828"
                        z3="0.05532"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.39354"
                        y3="-1.78941"
                        z3="-0.71671"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.35627"
                        y3="0.23416"
                        z3="-0.10441"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.95468"
                        y3="2.86851"
                        z3="0.92405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.77092"
                        y3="-2.03865"
                        z3="-0.8770"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.74226"
                        y3="-1.03802"
                        z3="-0.57474"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.57058"
                        y3="-1.66416"
                        z3="0.01768"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.73391"
                        y3="0.39855"
                        z3="-2.15687"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.24832"
                        y3="-1.30554"
                        z3="-2.15984"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.49041"
                        y3="-0.41917"
                        z3="-2.01765"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.87484"
                        y3="1.17336"
                        z3="-1.48761"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.31449"
                        y3="-1.34553"
                        z3="0.23927"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8107"
                        y3="0.34434"
                        z3="0.60831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.79633"
                        y3="2.12511"
                        z3="0.80076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.33666"
                        y3="0.07469"
                        z3="2.78607"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.72005"
                        y3="-1.54102"
                        z3="2.28193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.58075"
                        y3="-0.17385"
                        z3="2.54489"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.65911"
                        y3="-2.56717"
                        z3="-0.95617"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.10696"
                        y3="0.99843"
                        z3="0.12549"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.62531"
                        y3="2.69525"
                        z3="1.78682"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18473"
                        y3="3.59703"
                        z3="1.22388"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.54888"
                        y3="3.30879"
                        z3="0.10134"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.10792"
                        y3="-3.01603"
                        z3="-1.24067"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.80613"
                        y3="-1.26297"
                        z3="-0.71137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/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-16176.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=000029449-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">000029449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000258 0.000059 0.126055 0.029738</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.788277e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1075.2345678343</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="2.705526"
                                 y3="0.007395"
                                 z3="0.763684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.307552"
                                 y3="1.627563"
                                 z3="0.500291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.675798"
                                 y3="-0.56062"
                                 z3="-0.1591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.298629"
                                 y3="-0.36031"
                                 z3="-1.590912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.774305"
                                 y3="0.083541"
                                 z3="-1.344245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.019407"
                                 y3="-0.267716"
                                 z3="0.138348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.321722"
                                 y3="0.075103"
                                 z3="0.03873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.972966"
                                 y3="-0.517609"
                                 z3="-0.243246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.075613"
                                 y3="1.373544"
                                 z3="0.484745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.58186"
                                 y3="-0.435772"
                                 z3="2.160928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.973758"
                                 y3="0.478281"
                                 z3="0.055315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.393537"
                                 y3="-1.789408"
                                 z3="-0.716705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.356273"
                                 y3="0.23416"
                                 z3="-0.10441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.954684"
                                 y3="2.868507"
                                 z3="0.924048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.770916"
                                 y3="-2.038646"
                                 z3="-0.876996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.742264"
                                 y3="-1.038025"
                                 z3="-0.574741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.570578"
                                 y3="-1.66416"
                                 z3="0.017679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.733914"
                                 y3="0.398554"
                                 z3="-2.156872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.248324"
                                 y3="-1.305535"
                                 z3="-2.159842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.490408"
                                 y3="-0.419171"
                                 z3="-2.01765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.874837"
                                 y3="1.173364"
                                 z3="-1.48761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.314492"
                                 y3="-1.345532"
                                 z3="0.239267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.810704"
                                 y3="0.344342"
                                 z3="0.608311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.796327"
                                 y3="2.125107"
                                 z3="0.800759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.336664"
                                 y3="0.074686"
                                 z3="2.786074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.720047"
                                 y3="-1.541021"
                                 z3="2.281925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.580745"
                                 y3="-0.173849"
                                 z3="2.544887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.65911"
                                 y3="-2.567171"
                                 z3="-0.956168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.106959"
                                 y3="0.998431"
                                 z3="0.125492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.625312"
                                 y3="2.695246"
                                 z3="1.786823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.184733"
                                 y3="3.59703"
                                 z3="1.223884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.548876"
                                 y3="3.308795"
                                 z3="0.101341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.107924"
                                 y3="-3.016029"
                                 z3="-1.240669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.806133"
                                 y3="-1.262973"
                                 z3="-0.711365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.335795 0.000000 1.494828 3.758100 0.000000 2.417622 4.618367 1.574207 0.000000 2.364625 5.622418 2.494643 1.560599 0.000000 1.480883 5.665649 2.380498 2.441309 1.543223 0.000000 2.492522 2.297325 1.508908 2.598746 3.719277 3.714879 0.000000 3.849784 2.294898 2.650449 3.541791 4.910210 5.013168 1.451563 0.000000 2.976678 1.406383 2.591548 3.500914 4.323151 4.285701 1.394793 2.281655 0.000000 1.471048 4.705592 2.493805 3.763272 3.738696 2.487089 3.142124 4.292265 3.516317 0.000000 4.755967 1.400958 3.800598 4.654738 5.929150 6.039986 2.330677 1.443094 2.277241 5.101250 0.000000 4.714061 3.628245 3.352859 4.054460 5.532480 5.687409 2.643709 1.420745 3.688651 5.090863 2.464769 0.000000 6.127839 2.550391 5.094743 5.877159 7.239131 7.396720 3.684214 2.502915 3.663761 6.390774 1.412960 2.884799 0.000000 5.470762 1.462290 5.110041 5.902623 6.761842 6.792863 3.710649 3.713775 2.559298 5.747031 2.543274 4.970224 3.156258 0.000000 6.072029 4.180842 4.740591 5.387650 6.896515 7.090529 3.856280 2.438815 4.647591 6.360063 2.799926 1.408895 2.470866 5.290571 0.000000 6.667704 3.766812 5.454912 6.163140 7.638642 7.832331 4.258096 2.837205 4.638358 6.916729 2.413248 2.470071 1.410197 4.550033 1.426926 0.000000 2.153770 4.399089 1.122552 2.194914 3.125013 2.821592 2.141289 2.802191 3.417706 2.669297 4.141713 3.056302 5.281324 5.813265 4.448511 5.382313 0.000000 3.102690 4.221551 2.216864 1.102310 2.218736 3.306876 2.630508 3.439261 3.267829 4.478673 4.318213 4.079486 5.490868 5.403563 5.279348 5.878386 3.001689 0.000000 3.237255 5.321995 2.210351 1.104383 2.218862 3.081474 3.232905 3.830258 4.346490 4.420044 5.090668 3.947142 6.164979 6.678194 5.232200 6.202520 2.308582 1.780041 0.000000 3.332204 6.644207 3.375833 2.233711 1.104082 2.212037 4.674500 5.745142 5.382028 4.593838 6.847485 6.179872 8.102946 7.810354 7.526660 8.381041 3.770672 2.878596 2.415119 0.000000 2.791970 5.569129 3.099583 2.201649 1.103800 2.177464 4.020015 5.282899 4.285366 4.192009 6.088499 6.093281 7.421880 6.532451 7.406476 7.983971 3.953106 2.373140 3.040128 1.787747 0.000000 2.166609 6.365124 2.781634 2.895500 2.200355 1.122028 4.242715 5.373592 5.041997 2.742710 6.549979 5.804524 7.839271 7.584828 7.206210 8.103609 2.771225 3.929720 3.166445 2.445969 3.085488 0.000000 2.137627 6.252310 3.351941 3.412277 2.225896 1.105274 4.532976 5.909226 4.847227 2.826118 6.808279 6.693367 8.198758 7.227833 8.084908 8.744359 3.857634 4.137126 4.117105 2.753400 2.440494 1.799470 0.000000 2.851512 2.182691 2.984615 3.762220 4.199689 4.068493 2.237958 3.347281 1.088182 3.405332 3.307732 4.735148 4.651784 2.852351 5.733840 5.700545 3.946039 3.550723 4.758441 5.297454 3.952173 4.973740 4.395837 0.000000 2.119652 5.404163 3.440369 4.519374 4.153450 2.755690 4.078943 5.300991 4.197333 1.105036 5.985024 6.174067 7.292169 6.266653 7.428781 7.914823 3.715731 5.206382 5.248960 4.964956 4.445346 3.075613 2.643513 3.820866 0.000000 2.168608 5.425468 2.830238 4.070693 4.110933 2.811506 3.660020 4.589358 4.326381 1.120407 5.573794 5.096573 6.765170 6.568172 6.354297 7.083432 2.542293 4.943413 4.472949 4.783207 4.786525 2.598639 3.275122 4.397163 1.801358 0.000000 2.114395 3.970859 2.733162 4.201780 4.472505 3.427435 2.815660 3.796485 2.983963 1.103748 4.388363 4.700465 5.617775 4.937844 5.841550 6.230032 2.933924 4.738950 4.884757 5.416924 4.831032 3.763256 3.801511 2.990400 1.789746 1.798977 0.000000 4.572423 4.487487 3.180151 3.744510 5.179966 5.326723 2.988890 2.192594 4.259728 4.976247 3.467878 1.096194 3.980909 5.895788 2.178378 3.462602 2.595249 3.995470 3.390240 5.679629 5.901755 5.259105 6.390882 5.217525 6.078651 4.791339 4.796074 0.000000 6.913711 2.893607 5.995991 6.769326 8.069168 8.224422 4.524741 3.500894 4.214698 7.137243 2.196822 3.980452 1.095671 2.960940 3.466097 2.184143 6.271797 6.299590 7.135869 8.973147 8.145046 8.742308 8.954645 5.076179 7.958613 7.596514 6.291080 5.076531 0.000000 6.057160 2.128756 5.734704 6.707512 7.588128 7.459819 4.313466 4.144136 3.276782 6.087517 2.887486 5.281765 3.188732 1.106410 5.433863 4.556520 6.303950 6.311131 7.438732 8.649109 7.435723 8.178245 7.887330 3.606244 6.588702 6.838417 5.147551 6.251638 2.799014 0.000000 5.313321 2.101778 5.232718 5.976406 6.597875 6.572497 4.009734 4.373508 2.660580 5.597211 3.422676 5.729153 4.217682 1.101577 6.220170 5.591042 6.060263 5.493474 6.875364 7.671026 6.231020 7.459213 6.848662 2.504035 5.940570 6.539597 4.859264 6.559442 4.061845 1.790358 0.000000 6.240728 2.127578 5.734812 6.310654 7.243935 7.478980 4.324467 4.152541 3.283312 6.677435 2.888717 5.291095 3.185530 1.106239 5.440733 4.558081 6.458110 5.649010 7.029802 8.242534 6.953339 8.293829 7.950372 3.616723 7.232346 7.485801 5.929038 6.262309 2.786752 1.795309 1.789991 0.000000 6.852352 5.275910 5.484781 6.033766 7.548718 7.762330 4.791078 3.434385 5.690370 7.113524 3.895653 2.172156 3.452027 6.375243 1.095952 2.181364 5.029848 5.995181 5.697373 8.067343 8.146836 7.750679 8.798607 6.770663 8.203651 6.967752 6.662735 2.505814 4.356645 6.482074 7.314727 6.489755 0.000000 7.759808 4.697167 6.543220 7.215681 8.708476 8.922035 5.352381 3.932922 5.675680 7.969741 3.412054 3.452966 2.170690 5.279627 2.184310 1.095940 6.430778 6.900897 7.201754 9.425713 9.049726 9.170404 9.839134 6.719610 8.962508 8.104350 7.251316 4.354154 2.510602 5.163760 6.362339 5.163019 2.497455 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18N2</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="2.606458"
                                 y3="0.40037"
                                 z3="0.570929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.463826"
                                 y3="1.63633"
                                 z3="-0.268299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.570605"
                                 y3="-0.554598"
                                 z3="0.071376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.146061"
                                 y3="-1.050329"
                                 z3="-1.307475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.612585"
                                 y3="-0.519399"
                                 z3="-1.361216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.910663"
                                 y3="-0.118547"
                                 z3="0.098923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.202323"
                                 y3="0.077229"
                                 z3="-0.002112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.07945"
                                 y3="-0.598549"
                                 z3="0.084018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.073996"
                                 y3="1.42736"
                                 z3="-0.217151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.536761"
                                 y3="0.673969"
                                 z3="2.014628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.103869"
                                 y3="0.403478"
                                 z3="-0.086357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.470835"
                                 y3="-1.948818"
                                 z3="0.289218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.481488"
                                 y3="0.091021"
                                 z3="-0.054873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.139512"
                                 y3="2.918996"
                                 z3="-0.459374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.843169"
                                 y3="-2.265963"
                                 z3="0.322428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.838225"
                                 y3="-1.257554"
                                 z3="0.151861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.506947"
                                 y3="-1.442391"
                                 z3="0.755404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.5409"
                                 y3="-0.661427"
                                 z3="-2.142713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.111113"
                                 y3="-2.153077"
                                 z3="-1.356339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.325755"
                                 y3="-1.270734"
                                 z3="-1.743161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.672951"
                                 y3="0.372168"
                                 z3="-2.009167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.243955"
                                 y3="-1.013534"
                                 z3="0.687873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.694151"
                                 y3="0.655812"
                                 z3="0.189174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.630043"
                                 y3="2.249976"
                                 z3="-0.325653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.291505"
                                 y3="1.432301"
                                 z3="2.291032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.714773"
                                 y3="-0.23805"
                                 z3="2.640602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.538694"
                                 y3="1.0713"
                                 z3="2.268103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.718088"
                                 y3="-2.735113"
                                 z3="0.41865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.2503"
                                 y3="0.860645"
                                 z3="-0.185641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.779577"
                                 y3="3.166847"
                                 z3="0.408398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.385975"
                                 y3="3.714427"
                                 z3="-0.573137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.770787"
                                 y3="2.905089"
                                 z3="-1.367704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.15773"
                                 y3="-3.303781"
                                 z3="0.480842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.897484"
                                 y3="-1.537138"
                                 z3="0.181662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9431010 0.3354606 0.2861728</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= 8778 NPrTT= 44346 LenC2= 8112 LenP2D= 26994.</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= 196 RedAO= T EigKep= 6.39D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34.</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">-652.622495461787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.686779430489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064283968702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.832007382769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145227952280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.429233840637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.402773542132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.843295601623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.414061760986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.888731300407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045435698783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.888987667257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256366851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889001363575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013696318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889010338103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008974528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127036889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116698786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127095648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127239644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127341663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127353002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127353408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127353450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.889127353475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-652.889127353</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.494907199364e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.667046213128e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.289431798004e+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=190329605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136546 IEndB=      136546 NGot=   939524096 MDV=   753017080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017080 LenY=   752978223</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=  19306 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523556 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=190203025.</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= 19306 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 3.67D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 9.50D+01 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 6.26D-01 6.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 1.63D-04 9.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 1.43D-08 8.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 7.34D-13 5.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.00D-15 1.00D-09 XBig12= 8.33D-16 3.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 470 with 105 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 162.27 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">208.847 10.836 171.937 -1.658 -6.422 106.031</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">350.361 27.548 356.813 -2.405 -27.512 164.604</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">PT2233.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 06:06:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-14.03950 -13.97906 -9.93792 -9.92428 -9.92154 -9.91658 -9.90887 -9.89986 -9.89695 -9.89279 -9.89217 -9.89207 -9.88828 -9.88651 -9.88523 -9.88432 -0.89516 -0.83858 -0.75774 -0.72353 -0.69684 -0.67236 -0.65631 -0.64251 -0.60769 -0.59611 -0.54946 -0.52773 -0.51778 -0.50876 -0.48346 -0.45558 -0.43327 -0.42483 -0.41652 -0.41151 -0.40966 -0.38758 -0.38260 -0.36941 -0.36727 -0.36198 -0.35071 -0.34110 -0.33907 -0.32447 -0.31446 -0.30876 -0.30367 -0.29781 -0.28715 -0.28254 -0.27782 -0.27002 -0.23028 -0.18987 -0.16574 -0.15605</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.03586 -0.00318 0.03118 0.07789 0.08297 0.08736 0.09196 0.09810 0.10939 0.11467 0.12201 0.12852 0.13597 0.13763 0.14071 0.14415 0.15016 0.15793 0.15916 0.16320 0.16548 0.17528 0.18255 0.19104 0.20284 0.20553 0.20885 0.21720 0.22162 0.22662 0.23833 0.24224 0.24837 0.25251 0.25728 0.26430 0.27311 0.27847 0.29020 0.29646 0.30200 0.30302 0.30979 0.31888 0.33787 0.34000 0.35068 0.35573 0.36053 0.37025 0.37446 0.37935 0.38762 0.39419 0.39796 0.40387 0.41135 0.41338 0.42370 0.42873 0.43113 0.43572 0.44687 0.46155 0.47634 0.48932 0.50081 0.50822 0.52442 0.53066 0.55361 0.56167 0.57375 0.59398 0.60373 0.60950 0.62682 0.63333 0.64990 0.68774 0.72011 0.72132 0.74654 0.78571 0.81064 0.85768 0.87008 0.88479 0.90926 0.92577 0.93324 0.94626 0.96156 0.96756 0.98430 0.98789 0.99978 1.01836 1.03335 1.04982 1.05625 1.06397 1.09021 1.10274 1.11528 1.13199 1.14605 1.15333 1.17682 1.18399 1.20256 1.21137 1.23900 1.24071 1.26418 1.30884 1.35182 1.38175 1.46970 1.49449 1.53224 1.58789 22.33246 22.51173 22.52906 22.54868 22.58234 22.59629 22.62312 22.62954 22.66995 22.68791 22.69892 22.70201 22.77089 22.81973 31.53621 31.55616</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.127671 -0.161506 -0.150216 -0.473322 -0.435697 -0.377150 0.364912 0.091041 -0.444443 -0.648154 0.259352 -0.421997 -0.355692 -0.638739 -0.254697 -0.232828 0.200338 0.233501 0.211219 0.205929 0.223256 0.170466 0.225438 0.284829 0.220441 0.186014 0.243899 0.230216 0.230075 0.236133 0.232768 0.236750 0.217490 0.218047</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.127671 -0.161506 0.050122 -0.028602 -0.006512 0.018754 0.364912 0.091041 -0.159615 0.002200 0.259352 -0.191781 -0.125617 0.066912 -0.037207 -0.014782</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.05933135e-01 6.85866677e-01 -6.00443701e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08846892e+02 1.08355360e+01 1.71937119e+02 -1.65751674e+00 -6.42167046e+00 1.06031323e+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">-28.8882 -11.4666 -0.0007 -0.0005 0.0000 5.0003 9.2925 35.5865 45.5138</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">-26.2936 35.0431 45.0652 77.6434 112.4378 134.0602 177.8146 192.2851 208.2589 235.5818 241.3649 264.3439 303.7251 357.3331 406.0836 427.4613 516.4001 533.1226 558.8322 574.0159 578.8342 617.4639 640.9658 655.6086 746.6105 751.0576 763.6427 766.1581 817.5191 825.8638 847.7390 864.2873 887.8439 925.2253 927.6338 955.3043 967.4937 1009.3506 1010.5647 1039.1764 1042.9756 1055.1580 1079.3713 1108.1117 1117.6167 1119.7547 1128.6241 1137.6663 1165.8681 1180.4151 1186.8619 1202.8376 1222.0783 1231.1395 1245.5671 1276.2973 1290.6122 1307.5706 1309.0163 1335.5318 1340.3227 1364.3446 1392.8774 1411.8920 1429.6703 1434.2006 1462.2357 1465.9083 1467.7216 1472.2224 1477.5988 1479.6178 1480.2156 1488.9791 1495.4001 1557.8401 1579.7623 1625.0981 2810.4234 2834.5993 2855.3933 2973.2299 3010.2942 3019.1650 3021.6062 3034.2094 3047.8776 3068.9163 3080.3189 3091.3969 3105.7324 3120.0051 3129.5056 3142.9571 3160.0001 3226.1285</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">2.4340 2.9917 1.0876 3.4143 3.4058 2.9508 2.0844 3.4248 3.4911 1.1259 3.7594 3.1025 2.4379 3.8807 3.5898 2.9184 3.6410 5.3983 3.2587 3.8217 5.6224 2.9298 3.3193 3.2551 1.3388 3.3404 3.1635 3.7190 2.1020 1.5477 1.5002 2.6224 1.9681 2.4248 1.4156 2.0658 1.3018 2.9773 2.1544 2.3062 2.1209 2.0831 2.0351 1.2939 1.3074 1.9225 1.5263 1.4570 1.2165 1.6996 1.5266 1.8071 1.6944 1.6770 1.7897 1.2811 1.2788 1.5915 1.4293 2.3606 1.7140 3.1296 2.1858 4.2812 1.1885 1.5619 1.0821 1.0424 1.0565 2.5179 1.1178 1.1831 2.0230 1.1044 1.1864 6.4557 6.7277 7.2898 1.0802 1.0704 1.0582 1.0358 1.0599 1.0685 1.0721 1.0827 1.1017 1.1034 1.1005 1.1051 1.0982 1.0846 1.0886 1.0951 1.1001 1.0979</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0010 0.0022 0.0013 0.0121 0.0254 0.0312 0.0388 0.0746 0.0892 0.0368 0.1290 0.1277 0.1325 0.2920 0.3488 0.3142 0.5721 0.9040 0.5996 0.7419 1.1099 0.6581 0.8035 0.8243 0.4397 1.1102 1.0869 1.2862 0.8277 0.6219 0.6352 1.1542 0.9141 1.2230 0.7177 1.1108 0.7180 1.7872 1.2963 1.4673 1.3593 1.3665 1.3969 0.9361 0.9621 1.4203 1.1455 1.1111 0.9742 1.3953 1.2670 1.5404 1.4910 1.4976 1.6359 1.2296 1.2550 1.6032 1.4430 2.4807 1.8142 3.4323 2.4985 5.0283 1.4312 1.8929 1.3631 1.3197 1.3409 3.2154 1.4378 1.5261 2.6115 1.4426 1.5631 9.2309 9.8924 11.3429 5.0268 5.0674 5.0836 5.3950 5.6590 5.7383 5.7671 5.8731 6.0300 6.1229 6.1521 6.2226 6.2410 6.2207 6.2815 6.3735 6.4723 6.7323</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.5197 0.2941 0.2492 1.9967 1.3563 3.0435 0.9513 1.3336 1.3702 2.1405 0.5700 0.6234 5.3598 1.0909 2.0188 7.3846 3.0393 3.7236 6.3252 0.0963 2.6959 0.6019 0.4587 4.8690 105.2321 0.1322 6.1876 3.5919 3.1613 16.4714 0.1489 12.9535 15.3326 3.6991 2.9175 2.6430 0.0137 5.0720 13.2221 9.1085 30.1121 22.4630 2.4620 8.1941 0.7718 15.6750 15.8465 6.8258 10.5024 5.1396 9.6391 25.7541 10.3840 1.9839 24.1367 6.6730 6.4584 22.4544 1.9382 11.1892 7.2986 18.0715 6.8811 30.5540 7.4291 1.3074 4.1362 10.6145 19.6124 14.2445 12.0223 21.0857 34.7739 1.9688 8.5296 12.2227 0.5047 4.6559 42.6267 86.2911 197.9150 82.2297 20.9970 43.0894 47.7005 65.5610 29.8621 7.4010 31.6704 55.9773 11.7327 2.0085 5.4050 41.6532 32.3258 0.0227</array>
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                  <atom elementType="H"
                        id="a30"
                        x3="-2.625312"
                        y3="2.695246"
                        z3="1.786823"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.184733"
                        y3="3.59703"
                        z3="1.223884"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.548876"
                        y3="3.308795"
                        z3="0.101341"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.107924"
                        y3="-3.016029"
                        z3="-1.240669"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.806133"
                        y3="-1.262973"
                        z3="-0.711365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2/c1-15-9-5-8-14(15)12-10-16(2)13-7-4-3-6-11(12)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,16,5,12,13,4,6,9,8,7,11,3,1,2/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3/rA:34NNCCCCC3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s11;s2;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
