<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036675</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.2708"
                        y3="-0.0973"
                        z3="0.1005"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.2656"
                        y3="0.7247"
                        z3="-0.6933"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.3037"
                        y3="-1.5193"
                        z3="-0.4408"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.6525"
                        y3="0.5274"
                        z3="-0.0300"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.8617"
                        y3="-0.1218"
                        z3="1.5662"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8771"
                        y3="0.1739"
                        z3="-0.6156"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1628"
                        y3="0.8651"
                        z3="-0.1236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5472"
                        y3="0.3710"
                        z3="-0.0394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7858"
                        y3="-0.9935"
                        z3="-0.0877"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5865"
                        y3="1.2793"
                        z3="0.0864"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0974"
                        y3="-1.4615"
                        z3="-0.0080"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8981"
                        y3="0.8112"
                        z3="0.1663"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.1536"
                        y3="-0.5593"
                        z3="0.1191"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.3186"
                        y3="1.7528"
                        z3="-0.3141"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.6016"
                        y3="0.7338"
                        z3="-1.7373"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.4740"
                        y3="-1.4801"
                        z3="-1.5208"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.1278"
                        y3="-2.0487"
                        z3="0.0483"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3655"
                        y3="-2.0291"
                        z3="-0.2067"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.6102"
                        y3="1.5480"
                        z3="0.3616"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.3622"
                        y3="-0.0725"
                        z3="0.5474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.9307"
                        y3="0.5335"
                        z3="-1.0882"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7721"
                        y3="0.9096"
                        z3="1.9204"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9133"
                        y3="-0.6552"
                        z3="1.6759"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6412"
                        y3="-0.6460"
                        z3="2.1280"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7265"
                        y3="-0.8052"
                        z3="-1.0587"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0037"
                        y3="1.8695"
                        z3="0.2597"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.9940"
                        y3="-1.7323"
                        z3="-0.1625"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4038"
                        y3="2.3500"
                        z3="0.1232"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2967"
                        y3="-2.5288"
                        z3="-0.0394"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.7206"
                        y3="1.5137"
                        z3="0.2652"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.1746"
                        y3="-0.9239"
                        z3="0.1826"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,13,11,12,6,9,10,7,2,8,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.4/rA:31N4CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/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-9279.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=000036675.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000036675</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 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="31">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 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="31">2 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 5 6 14 15 16 17 18 19 20 21 22 23 24 7 25 8 26 9 10 11 27 12 28 13 29 13 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5219 1.5219 1.522 1.5219 1.4958 1.0971 1.0968 1.094 1.0948 1.0931 1.094 1.094 1.0942 1.0942 1.0936 1.0945 1.3421 1.0852 1.4723 1.0879 1.386 1.386 1.3949 1.0855 1.3949 1.0868 1.3949 1.0862 1.3949 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 2 3 3 4 1 1 1 6 6 14 1 1 1 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 7 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">3 4 5 4 5 5 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 8 26 26 9 10 10 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">109.4766 109.4631 109.4793 109.4748 109.4695 109.4641 112.7761 107.0951 107.3749 111.8373 109.6871 107.8446 108.7231 108.0103 109.9398 109.9476 111.2057 108.9572 108.4896 108.5776 108.4234 110.3478 110.5377 110.3978 108.5775 109.7286 108.0947 110.8707 110.0964 109.4222 123.275 116.0942 120.4522 125.2178 119.083 115.6962 119.3564 119.3627 121.2809 119.3521 123.1511 117.4813 119.3638 121.5102 119.126 120.0128 120.0366 119.9498 119.9993 120.0124 119.9882 119.9912 120.0039 120.0049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 14 14 15 15 2 2 25 25 6 6 26 26 7 7 10 10 7 7 9 9 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 25 7 25 7 25 8 26 8 26 9 10 9 10 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">60.0024 -176.5476 -60.9428 -179.9949 -56.545 59.0598 -60.0037 63.4463 179.051 52.9118 172.1851 -69.0425 -67.0837 52.1897 170.962 172.9239 -67.8028 50.9696 59.9043 179.8507 -60.1812 179.908 -60.1456 59.8225 -60.0962 59.8502 179.8182 -55.9321 65.3875 -175.3496 -175.9426 -54.6229 64.64 64.0585 -174.6219 -55.3589 120.0766 -64.7701 -0.7017 174.4515 -120.3055 54.8477 179.3512 -1.3101 4.401 -176.2603 19.9994 -159.9903 -159.3593 20.651 -179.9963 1.4757 -0.0068 -178.5348 -179.994 0.0791 0.0164 -179.9105 -0.0064 -179.6731 178.6044 -1.0623 -0.0128 179.9915 179.9158 -0.0798 0.0098 -179.9107 179.6768 -0.2437 -0.0001 179.9203 179.9955 -0.084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6020 LenP2D= 20219.</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= 166 RedAO= T EigKep= 9.74D-04 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 169</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="87">0.00225 0.00252 0.00273 0.00276 0.00373 0.00554 0.01700 0.01915 0.02030 0.02148 0.02156 0.02158 0.02165 0.02167 0.02185 0.02219 0.02244 0.02862 0.04349 0.04724 0.05042 0.05168 0.05646 0.05747 0.05764 0.05789 0.05799 0.05820 0.05861 0.08794 0.12822 0.14504 0.14847 0.15346 0.15841 0.15988 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16033 0.16137 0.16159 0.16287 0.16362 0.21551 0.21679 0.22006 0.22021 0.23248 0.24304 0.25198 0.25476 0.30262 0.30481 0.30575 0.33384 0.34060 0.34085 0.34237 0.34276 0.34329 0.34343 0.34348 0.34360 0.34446 0.34492 0.34645 0.35099 0.35130 0.35235 0.35259 0.35275 0.35333 0.36147 0.37197 0.42376 0.42976 0.45792 0.46492 0.47882 0.52300 0.57026</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59987610D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108236 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">3.01077 2.87998 2.88051 2.87780 2.82603 2.08605 2.08866 2.08058 2.08102 2.07722 2.08033 2.08074 2.08042 2.08056 2.07802 2.08090 2.59299 2.07232 2.77456 2.08404 2.69556 2.69346 2.65877 2.07067 2.66366 2.07334 2.67942 2.06898 2.67178 2.06830 2.06906 1.91557 1.88922 1.91700 1.91285 1.91245 1.91661 1.99531 1.82653 1.81195 1.95520 1.96183 1.90246 1.90447 1.90290 1.90318 1.91664 1.91986 1.91658 1.90511 1.90909 1.90634 1.91421 1.91439 1.91460 1.90425 1.89885 1.90336 1.91607 1.91662 1.92442 2.13549 2.04363 2.10026 2.23164 2.04882 2.00261 2.14938 2.06343 2.07037 2.10232 2.10266 2.07816 2.10970 2.08566 2.08781 2.09924 2.09341 2.09052 2.09186 2.09511 2.09621 2.09287 2.09409 2.09622 0.98978 3.13524 -1.15371 3.07684 -1.06088 0.93335 -1.11387 1.03159 3.02582 0.97988 3.07319 -1.11752 -1.09268 1.00064 3.09312 3.08628 -1.10358 0.98889 1.00621 3.10068 -1.08682 3.09499 -1.09373 1.00196 -1.08650 1.00797 3.10365 -1.10226 0.98781 3.08749 3.07539 -1.11772 0.98195 0.97345 3.06353 -1.11999 1.86351 -1.37155 -0.21056 2.83757 -2.35979 0.68834 3.08349 -0.04091 0.03831 -3.08609 -0.01633 3.12610 3.10846 -0.03230 3.13949 -0.01263 -0.00295 3.12812 -3.13839 0.00650 0.00400 -3.13430 -0.00022 3.13703 -3.13144 0.00581 -0.00187 -3.14020 3.13643 -0.00190 0.00242 3.13975 -3.13483 0.00249 -0.00138 -3.13870 3.13695 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00012 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00008 -0.00002 -0.00011 -0.00001 0.00004 0.00007 -0.00008 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00007 -0.00002 0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00005 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00059 0.00005 0.00008 0.00012 0.00002 0.00003 0.00006 0.00003 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00005 0.00004 -0.00006 0.00008 0.00003 -0.00020 0.00001 0.00015 0.00019 -0.00010 0.00006 -0.00005 0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 0.00011 0.00004 0.00001 -0.00007 -0.00003 -0.00006 0.00004 0.00015 0.00014 -0.00038 0.00012 -0.00004 -0.00005 0.00002 -0.00002 0.00009 -0.00013 0.00009 -0.00006 -0.00009 0.00003 0.00005 -0.00001 0.00007 -0.00004 -0.00003 0.00002 -0.00029 0.00005 0.00030 -0.00023 0.00033 -0.00014 -0.00007 0.00008 -0.00001 0.00021 -0.00004 -0.00017 0.00007 -0.00027 0.00020 0.00008 -0.00016 0.00007 0.00004 -0.00007 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00088 0.00054 0.00061 0.00088 0.00054 0.00062 0.00084 0.00050 0.00058 -0.00016 -0.00007 0.00004 -0.00023 -0.00014 -0.00003 -0.00010 -0.00001 0.00011 0.00052 0.00049 0.00054 0.00063 0.00061 0.00066 0.00052 0.00049 0.00054 0.00030 -0.00010 0.00026 0.00018 -0.00022 0.00014 0.00032 -0.00008 0.00028 0.00160 0.00097 0.00164 0.00102 0.00189 0.00127 -0.00068 -0.00060 -0.00006 0.00002 -0.00002 0.00007 -0.00010 0.00000 0.00014 0.00017 0.00005 0.00008 -0.00022 -0.00026 -0.00013 -0.00017 0.00007 0.00003 0.00005 0.00001 0.00009 0.00007 0.00013 0.00012 -0.00012 -0.00011 -0.00008 -0.00007 0.00004 0.00003 0.00005 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00016 -0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00006 -0.00005 -0.00010 -0.00003 0.00000 0.00002 -0.00006 -0.00003 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 0.00013 0.00008 0.00001 -0.00006 -0.00011 0.00009 0.00013 0.00003 -0.00007 -0.00004 -0.00012 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00009 -0.00009 -0.00001 0.00004 -0.00002 -0.00002 -0.00006 -0.00006 0.00008 0.00004 0.00001 -0.00008 0.00018 -0.00006 0.00013 -0.00019 0.00007 0.00003 0.00003 -0.00006 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00015 -0.00009 -0.00017 -0.00009 -0.00003 -0.00011 -0.00010 -0.00004 -0.00012 0.00080 0.00077 0.00078 0.00067 0.00064 0.00065 0.00083 0.00080 0.00081 -0.00084 -0.00081 -0.00083 -0.00082 -0.00079 -0.00081 -0.00095 -0.00092 -0.00095 -0.00064 -0.00059 -0.00065 -0.00060 -0.00055 -0.00060 -0.00050 -0.00046 -0.00051 -0.00025 0.00020 -0.00043 0.00002 -0.00018 0.00027 0.00051 0.00002 0.00004 -0.00046 -0.00186 -0.00185 -0.00138 -0.00137 0.00001 -0.00011 -0.00001 -0.00012 0.00010 -0.00006 0.00011 -0.00004 -0.00008 -0.00005 0.00003 0.00007 -0.00012 -0.00010 0.00003 0.00005 0.00007 -0.00002 0.00004 -0.00006 0.00003 0.00013 0.00001 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00075 0.00005 0.00012 0.00013 0.00003 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00006 0.00001 -0.00008 0.00014 -0.00002 -0.00030 -0.00002 0.00015 0.00021 -0.00017 0.00003 -0.00012 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00016 0.00009 -0.00006 -0.00009 -0.00016 0.00013 0.00028 0.00017 -0.00045 0.00008 -0.00016 -0.00008 0.00001 -0.00002 0.00008 -0.00011 0.00011 -0.00006 0.00000 -0.00006 0.00004 0.00003 0.00005 -0.00006 -0.00009 -0.00004 -0.00022 0.00009 0.00032 -0.00032 0.00051 -0.00021 0.00006 -0.00011 0.00006 0.00024 -0.00001 -0.00023 0.00010 -0.00035 0.00024 0.00012 -0.00024 0.00012 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00005 0.00074 0.00045 0.00045 0.00079 0.00051 0.00051 0.00075 0.00046 0.00046 0.00064 0.00070 0.00082 0.00044 0.00050 0.00063 0.00073 0.00079 0.00092 -0.00032 -0.00031 -0.00029 -0.00019 -0.00018 -0.00016 -0.00043 -0.00043 -0.00040 -0.00034 -0.00069 -0.00039 -0.00042 -0.00077 -0.00046 -0.00019 -0.00054 -0.00023 0.00135 0.00117 0.00122 0.00104 0.00171 0.00153 -0.00017 -0.00058 -0.00002 -0.00044 -0.00188 -0.00177 -0.00148 -0.00137 0.00015 0.00006 0.00004 -0.00004 -0.00012 -0.00032 -0.00002 -0.00022 -0.00001 -0.00001 0.00008 0.00007 -0.00004 -0.00003 0.00016 0.00016 -0.00004 -0.00014 -0.00004 -0.00013 0.00007 0.00016 0.00006 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">3.01001 2.88003 2.88063 2.87793 2.82605 2.08606 2.08868 2.08061 2.08096 2.07722 2.08032 2.08072 2.08040 2.08062 2.07803 2.08082 2.59313 2.07230 2.77426 2.08403 2.69570 2.69367 2.65860 2.07070 2.66355 2.07337 2.67943 2.06898 2.67177 2.06829 2.06905 1.91563 1.88939 1.91709 1.91279 1.91236 1.91645 1.99544 1.82681 1.81211 1.95475 1.96191 1.90230 1.90439 1.90291 1.90316 1.91672 1.91975 1.91669 1.90505 1.90909 1.90628 1.91425 1.91443 1.91465 1.90419 1.89877 1.90332 1.91585 1.91671 1.92473 2.13517 2.04414 2.10006 2.23170 2.04871 2.00267 2.14962 2.06342 2.07014 2.10242 2.10231 2.07841 2.10982 2.08543 2.08794 2.09929 2.09339 2.09050 2.09186 2.09509 2.09623 2.09284 2.09407 2.09627 0.99051 3.13569 -1.15327 3.07764 -1.06037 0.93386 -1.11312 1.03205 3.02628 0.98052 3.07389 -1.11669 -1.09223 1.00114 3.09374 3.08702 -1.10279 0.98981 1.00589 3.10037 -1.08711 3.09480 -1.09391 1.00180 -1.08694 1.00754 3.10325 -1.10261 0.98712 3.08710 3.07497 -1.11849 0.98149 0.97326 3.06299 -1.12022 1.86485 -1.37038 -0.20935 2.83861 -2.35808 0.68988 3.08332 -0.04149 0.03829 -3.08653 -0.01821 3.12433 3.10698 -0.03367 3.13964 -0.01256 -0.00290 3.12808 -3.13851 0.00618 0.00398 -3.13451 -0.00024 3.13701 -3.13136 0.00588 -0.00190 -3.14023 3.13659 -0.00174 0.00238 3.13961 -3.13488 0.00236 -0.00131 -3.13854 3.13701 -0.00022</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">0.000121 0.000022 0.004287 0.001082</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.235289e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 5 6 14 15 16 17 18 19 20 21 22 23 24 7 25 8 26 9 10 11 27 12 28 13 29 13 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5932 1.524 1.5243 1.5229 1.4955 1.1039 1.1053 1.101 1.1012 1.0992 1.1009 1.1011 1.1009 1.101 1.0996 1.1012 1.3722 1.0966 1.4682 1.1028 1.4264 1.4253 1.407 1.0957 1.4095 1.0972 1.4179 1.0949 1.4138 1.0945 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 2 3 3 4 1 1 1 6 6 14 1 1 1 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 7 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">3 4 5 4 5 5 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 8 26 26 9 10 10 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">109.754 108.2445 109.8362 109.5982 109.5752 109.8138 114.3228 104.6525 103.8169 112.025 112.4048 109.0031 109.1181 109.0282 109.0442 109.8155 109.9997 109.8122 109.1548 109.3829 109.2253 109.6764 109.6867 109.6985 109.1054 108.7964 109.0544 109.7827 109.8145 110.2609 122.3543 117.0915 120.3361 127.8637 117.3887 114.741 123.1505 118.2261 118.6234 120.4541 120.4733 119.0699 120.877 119.4997 119.623 120.2777 119.9438 119.778 119.8548 120.041 120.1039 119.9126 119.9825 120.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 14 14 15 15 2 2 25 25 6 6 26 26 7 7 10 10 7 7 9 9 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 25 7 25 7 25 8 26 8 26 9 10 9 10 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">56.7101 179.6358 -66.103 176.2902 -60.7841 53.4771 -63.8201 59.1056 173.3668 56.1428 176.0811 -64.0289 -62.6057 57.3325 177.2225 176.831 -63.2308 56.6592 57.6519 177.6561 -62.2699 177.3299 -62.6659 57.4081 -62.2519 57.7523 177.8263 -63.155 56.5976 176.9 176.2067 -64.0407 56.2617 55.7746 175.5272 -64.1704 106.771 -78.5837 -12.0645 162.5808 -135.206 39.4392 176.6709 -2.344 2.195 -176.82 -0.9356 179.1126 178.1014 -1.8504 179.8795 -0.7234 -0.1688 179.2283 -179.8166 0.3721 0.2293 -179.5819 -0.0128 179.7384 -179.4183 0.3329 -0.1069 -179.9201 179.7041 -0.1091 0.1388 179.8944 -179.6127 0.1429 -0.0791 -179.8344 179.734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.2708"
                                 y3="-0.0973"
                                 z3="0.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.2656"
                                 y3="0.7247"
                                 z3="-0.6933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.3037"
                                 y3="-1.5193"
                                 z3="-0.4408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.6525"
                                 y3="0.5274"
                                 z3="-0.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.8617"
                                 y3="-0.1218"
                                 z3="1.5662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.8771"
                                 y3="0.1739"
                                 z3="-0.6156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1628"
                                 y3="0.8651"
                                 z3="-0.1236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5472"
                                 y3="0.3710"
                                 z3="-0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7858"
                                 y3="-0.9935"
                                 z3="-0.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5865"
                                 y3="1.2793"
                                 z3="0.0864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0974"
                                 y3="-1.4615"
                                 z3="-0.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8981"
                                 y3="0.8112"
                                 z3="0.1663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.1536"
                                 y3="-0.5593"
                                 z3="0.1191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.3186"
                                 y3="1.7528"
                                 z3="-0.3141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.6016"
                                 y3="0.7338"
                                 z3="-1.7373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.4740"
                                 y3="-1.4801"
                                 z3="-1.5208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.1278"
                                 y3="-2.0487"
                                 z3="0.0483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.3655"
                                 y3="-2.0291"
                                 z3="-0.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.6102"
                                 y3="1.5480"
                                 z3="0.3616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.3622"
                                 y3="-0.0725"
                                 z3="0.5474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.9307"
                                 y3="0.5335"
                                 z3="-1.0882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.7721"
                                 y3="0.9096"
                                 z3="1.9204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.9133"
                                 y3="-0.6552"
                                 z3="1.6759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.6412"
                                 y3="-0.6460"
                                 z3="2.1280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7265"
                                 y3="-0.8052"
                                 z3="-1.0587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.0037"
                                 y3="1.8695"
                                 z3="0.2597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.9940"
                                 y3="-1.7323"
                                 z3="-0.1625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.4038"
                                 y3="2.3500"
                                 z3="0.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2967"
                                 y3="-2.5288"
                                 z3="-0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.7206"
                                 y3="1.5137"
                                 z3="0.2652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.1746"
                                 y3="-0.9239"
                                 z3="0.1826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,13,11,12,6,9,10,7,2,8,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.4/rA:31N4CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2858441 0.3092379 0.2921175</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="166">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">1.15946 0.83082 0.83480 0.74774 0.99936 0.99723 0.99966 0.17590 0.17663 0.16409 1.17433 0.81403 0.73507 0.67397 0.85414 0.88467 0.90336 0.07938 0.14808 0.22529 1.17428 0.81421 0.73945 0.70161 0.99142 0.73954 0.95137 0.20390 0.05706 0.18912 1.17429 0.81419 0.74097 0.69882 0.74964 0.94082 0.98807 0.05970 0.17252 0.19920 1.17428 0.81421 0.73959 0.70446 0.97618 0.98802 0.71602 0.18394 0.20981 0.03805 1.17426 0.81408 0.74214 0.47532 0.88232 0.91808 0.84971 -0.01806 0.14418 0.20066 1.17446 0.81386 0.76495 0.53472 0.93091 0.91746 0.74920 0.06829 0.15825 0.19901 1.17429 0.81392 0.75977 0.35884 0.90798 0.93626 0.80080 -0.14041 -0.30578 0.20667 1.17432 0.81398 0.75253 0.53367 0.94271 0.93169 0.76923 0.14454 0.08873 0.24262 1.17434 0.81401 0.75449 0.54068 0.93238 0.94899 0.75653 0.05662 0.18839 0.23383 1.17438 0.81407 0.75699 0.52216 0.92126 0.95541 0.74694 -0.02617 0.15366 0.22632 1.17438 0.81409 0.75758 0.52402 0.94085 0.93684 0.74619 0.08095 0.03148 0.22574 1.17440 0.81410 0.76074 0.52198 0.95424 0.92478 0.73856 0.13187 -0.01597 0.22011 0.51449 0.21241 0.51257 0.20402 0.51008 0.21502 0.50999 0.22511 0.51013 0.21484 0.50976 0.22243 0.50957 0.22561 0.50952 0.22046 0.51009 0.22467 0.50709 0.20400 0.51042 0.23114 0.52100 0.21099 0.52014 0.24158 0.52286 0.25416 0.51851 0.22996 0.51848 0.23368 0.51765 0.22901 0.51725 0.22624</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.6454 -0.4707 0.7294</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.6778</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4750 -64.1042 -76.0744</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6193 0.4975 1.5437</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">41.0762 -14.5530 -26.5232 -1.6193 0.4975 1.5437</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">104.7168 1.9275 -0.2019 -9.0806 -5.7048 9.7744 19.4599 -0.3537 0.6865 -0.7789</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2904.9672 -469.4660 -250.5382 -4.1069 -6.0836 1.5249 5.2069 2.9027 -4.4174 -666.2488 -728.7255 -136.0379 -0.2719 -0.5925 -4.2653</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.328697"
                                 y3="-0.058573"
                                 z3="0.148916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.272598"
                                 y3="0.566126"
                                 z3="-0.867344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.409868"
                                 y3="-1.566711"
                                 z3="-0.054969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.689254"
                                 y3="0.569159"
                                 z3="-0.130956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.906949"
                                 y3="0.240684"
                                 z3="1.581289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.901114"
                                 y3="-0.021947"
                                 z3="-0.769235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.151141"
                                 y3="0.658088"
                                 z3="-0.209675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.551695"
                                 y3="0.228524"
                                 z3="-0.111498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.025198"
                                 y3="-1.012568"
                                 z3="-0.631286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.47945"
                                 y3="1.096863"
                                 z3="0.534087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.380307"
                                 y3="-1.368739"
                                 z3="-0.503381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.836599"
                                 y3="0.738523"
                                 z3="0.662804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.290695"
                                 y3="-0.496198"
                                 z3="0.144909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.276359"
                                 y3="1.647267"
                                 z3="-0.644435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.731553"
                                 y3="0.401574"
                                 z3="-1.859264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.659498"
                                 y3="-1.775474"
                                 z3="-1.106776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.192326"
                                 y3="-1.976341"
                                 z3="0.602806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.438633"
                                 y3="-2.015516"
                                 z3="0.197134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.610636"
                                 y3="1.662409"
                                 z3="-0.028403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.425879"
                                 y3="0.181212"
                                 z3="0.589643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.002295"
                                 y3="0.314295"
                                 z3="-1.15519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.916768"
                                 y3="1.330173"
                                 z3="1.739685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.891208"
                                 y3="-0.149401"
                                 z3="1.740408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.61403"
                                 y3="-0.243438"
                                 z3="2.272831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.73998"
                                 y3="-0.995855"
                                 z3="-1.246864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.055808"
                                 y3="1.656794"
                                 z3="0.209832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.340847"
                                 y3="-1.697445"
                                 z3="-1.144389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.132158"
                                 y3="2.058098"
                                 z3="0.933061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.735603"
                                 y3="-2.321508"
                                 z3="-0.909232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.537509"
                                 y3="1.416375"
                                 z3="1.159962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.344554"
                                 y3="-0.777448"
                                 z3="0.240229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,13,11,12,6,9,10,7,2,8,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.4/rA:31N4CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.593229 0.000000 1.524020 2.549967 0.000000 1.524300 2.526361 2.490892 0.000000 1.522865 2.550317 2.489366 2.493248 0.000000 2.595669 1.495468 3.031554 3.886748 3.101179 0.000000 3.570919 2.513066 4.201721 4.841852 3.568430 1.372150 0.000000 4.895759 3.912863 5.276663 6.250268 4.769191 2.551788 1.468235 0.000000 5.493907 4.584654 5.493557 6.916362 5.549072 3.092517 2.545768 1.426427 0.000000 5.934472 4.982736 6.490431 7.218800 5.553645 3.791912 2.483290 1.425316 2.452374 0.000000 6.866786 5.985943 6.807844 8.307344 6.816574 4.496120 3.823846 2.459399 1.406960 2.822601 0.000000 7.227787 6.300267 7.638101 8.564397 6.823994 5.007492 3.788177 2.465853 2.832342 1.409549 2.451274 0.000000 7.631949 6.725325 7.777186 9.047130 7.376466 5.292962 4.312077 2.844835 2.449814 2.443340 1.417890 1.413844 0.000000 2.155623 1.103888 3.458609 2.692219 2.707391 2.166368 2.657113 4.117141 5.057498 4.930474 6.412024 6.316877 6.952963 0.000000 2.145017 1.105270 2.754948 2.616816 3.448775 2.172105 3.331197 4.629346 5.112183 5.776341 6.505941 7.043791 7.357627 1.798545 0.000000 2.152659 2.732016 1.100997 2.740424 3.443387 3.285951 4.609554 5.671254 5.755336 6.973482 7.077314 8.102041 8.149161 3.720483 2.483316 0.000000 2.151675 3.508680 1.101229 2.695350 2.743141 4.066230 5.144517 6.193984 6.411665 7.345877 7.677083 8.475714 8.623348 4.284516 3.721575 1.801922 0.000000 2.150387 2.797420 1.099218 3.442888 2.688056 2.696692 3.744407 4.588429 4.649513 5.829921 5.896533 6.868778 6.898906 3.761722 3.186988 1.802308 1.800429 0.000000 2.153275 2.715157 3.445253 1.100861 2.741343 4.140826 4.869912 6.327499 7.180060 7.134813 8.559710 8.525673 9.160966 2.414244 2.910791 3.726472 3.716707 4.277335 0.000000 2.156366 3.494875 2.745007 1.101082 2.707750 4.728776 5.654156 7.012872 7.644236 7.958376 9.008106 9.279518 9.750307 3.686699 3.647615 3.134735 2.485329 3.728716 1.800152 0.000000 2.154218 2.756360 2.698980 1.100912 3.447348 4.133002 5.250724 6.637125 7.170823 7.709902 8.574700 9.033887 9.418430 3.077079 2.378993 2.484468 2.998935 3.718758 1.800127 1.800438 0.000000 2.151476 2.792011 3.443235 2.687033 1.100987 3.490812 3.696454 4.960612 5.960954 5.534174 7.208927 6.864233 7.604371 2.488916 3.721429 4.277737 3.721904 3.715065 2.470973 2.989707 3.709681 0.000000 2.146501 2.730899 2.745628 3.442003 1.099643 2.700895 2.937014 3.927590 4.659209 4.702238 5.857495 5.895542 6.393888 3.010620 3.737297 3.725240 3.150712 2.482691 3.715728 3.731952 4.275320 1.800253 0.000000 2.150955 3.509350 2.685403 2.755832 1.101167 4.082051 4.599142 5.708983 6.389551 6.476893 7.608838 7.685591 8.190032 3.724859 4.274227 3.710923 2.475149 2.971589 3.149787 2.509233 3.740278 1.801851 1.805667 0.000000 3.086770 2.220977 2.979059 4.392184 3.771369 1.096626 2.146016 2.835477 2.832918 4.232728 4.203400 5.253567 5.243508 3.116002 2.508825 3.025065 4.037490 2.451583 4.851081 5.168742 4.460070 4.366725 3.311435 4.605925 0.000000 3.695673 2.695185 4.659488 4.771573 3.466304 2.119266 1.102827 2.174230 3.487630 2.616524 4.633509 4.024827 4.850946 2.379224 3.607818 5.147864 5.519500 4.377657 4.561057 5.582049 5.304086 3.260710 2.995613 4.530761 3.102676 0.000000 5.114996 4.272880 4.875780 6.521247 5.406426 2.823903 2.799576 2.195604 1.095750 3.452805 2.162946 3.927934 3.436115 4.951892 4.636957 5.001096 5.809172 4.023099 6.924897 7.233589 6.654523 5.967550 4.600508 6.192120 2.198311 3.877562 0.000000 5.908985 4.986914 6.695483 7.062629 5.395905 4.052794 2.681473 2.185265 3.447842 1.097162 3.919752 2.172427 3.435825 4.700244 5.847806 7.238818 7.508985 6.166688 6.822481 7.795163 7.635578 5.164511 4.659649 6.333303 4.725238 2.339081 4.364181 0.000000 7.492989 6.666233 7.235831 8.940910 7.542613 5.177521 4.713357 3.450869 2.171649 3.917441 1.094860 3.441698 2.179700 7.208674 7.081091 7.417864 8.078209 6.280037 9.290164 9.614728 9.130105 8.037759 6.587840 8.274117 4.679978 5.608385 2.485882 5.014581 0.000000 8.066900 7.156148 8.575294 9.355073 7.548491 5.947201 4.657373 3.455820 3.926837 2.174721 3.444226 1.094498 2.179263 7.052514 7.936297 9.083883 9.382482 7.833995 9.228288 10.055844 9.878379 7.477283 6.642061 8.392917 6.282002 4.696713 5.022406 2.499801 4.346997 0.000000 8.703470 7.813637 8.794884 10.130569 8.421540 6.371669 5.406913 3.939730 3.439904 3.436308 2.181936 2.179602 1.094900 8.046128 8.427424 9.158790 9.618778 7.881159 10.253334 10.818658 10.497446 8.656782 7.416282 9.201786 6.267431 5.923712 4.335116 4.340487 2.508805 2.511990 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2126132 0.2957115 0.2817938</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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6555 NPrTT= 32712 LenC2= 5989 LenP2D= 20014.</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= 166 RedAO= T EigKep= 9.96D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 164 164 164 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-521.606888629968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.670507084422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063618454454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.819900769581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149393685160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.833151105605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013250336024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.838151692058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005000586453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839390158705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001238466648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839405479508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015320803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839413200918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007721410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519047869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105846951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519155950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519196433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519269550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519275881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519275926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519275953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.839519275949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-521.839519276</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.197150304430e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.717942901576e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.155336974733e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=98502511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103272 IEndB=      103272 NGot=   402653184 MDV=   306479322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479322 LenY=   306451325</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=  13861 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">4.58167117e+00 -1.85192821e-01 2.86982385e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 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">0.004988882 -0.007375280 0.006314170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013443404 0.007483332 -0.008409538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005432539 -0.000112771 0.003721517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003718041 -0.002339980 0.000035735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004643117 -0.002593643 0.000365085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018165211 -0.004494753 -0.004257748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017957334 0.005854905 0.007781628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039579876 0.011618614 -0.004115615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010914229 -0.024821949 -0.000622172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014875751 0.014474053 0.004327478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595359 -0.012808504 -0.001080024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009020976 0.010063376 0.000678261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013606626 -0.003158204 0.000456421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563265 0.003879109 0.002138796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006507946 -0.000797681 -0.005058762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106362 -0.001180048 -0.004185745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003234774 -0.003204976 0.000949279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003133852 -0.000650386 -0.000763418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001310703 0.004152422 0.000891100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004106556 -0.001033848 0.001555798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002470466 0.001050292 -0.003715418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001495608 0.003156292 0.002437760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004084013 0.001072706 -0.000412588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003206297 -0.001624469 0.003303935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893491 -0.005755654 -0.004616886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001598149 0.009109286 0.001476469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007230746 -0.001433773 -0.000298949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003341011 0.005654488 0.000016909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001372469 -0.005918606 0.000073210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004477524 0.003696801 0.000460739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005748687 -0.001961151 0.000552572</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039579876</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007599015</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850223103595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850236346559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013242964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850236311354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850236390670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850236405875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850236406498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850236406532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850236406542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-521.850236407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.189989731223e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.693734009367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.039439851521e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=98502511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103272 IEndB=      103272 NGot=   402653184 MDV=   306479322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479322 LenY=   306451325</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-14.277957 -10.104263 -10.098704 -10.096317 -10.093705 -10.048609 -10.040603 -10.028600 -10.014610 -10.013978 -10.009327 -10.008363 -10.006693 -1.076984 -0.891854 -0.866789 -0.832620 -0.830539 -0.814401 -0.780164 -0.763354 -0.718986 -0.674854 -0.649838 -0.630419 -0.622467 -0.618947 -0.605657 -0.578269 -0.549595 -0.546831 -0.528554 -0.525890 -0.511970 -0.511546 -0.509837 -0.506759 -0.501789 -0.493273 -0.477242 -0.476049 -0.452287 -0.442825 -0.410592 -0.401969 -0.388014 -0.330730 -0.319688 -0.202103 -0.140518 -0.126134 -0.104019 -0.081877 -0.076814 -0.075073 -0.073631 -0.042372 -0.032353 -0.029362 -0.012829 -0.012730 -0.005069 -0.003928 -0.000452 0.005222 0.007281 0.030110 0.032256 0.042208 0.049964 0.057168 0.065877 0.071622 0.085196 0.097087 0.108321 0.110896 0.122743 0.131165 0.133903 0.135279 0.146939 0.149400 0.160619 0.163657 0.174920 0.176291 0.186232 0.192364 0.202052 0.210916 0.212226 0.223966 0.230335 0.240723 0.241795 0.261826 0.272135 0.280681 0.289134 0.290315 0.296677 0.303343 0.313410 0.329843 0.332890 0.352505 0.367222 0.386293 0.404018 0.433986 0.442141 0.461662 0.482881 0.493902 0.511069 0.529520 0.555226 0.564898 0.593683 0.601814 0.636543 0.663088 0.706261 0.763032 0.771198 0.782835 0.799566 0.814287 0.822151 0.848431 0.865690 0.883695 0.887820 0.924536 0.929316 0.946308 0.970021 0.973918 0.995049 1.008709 1.024822 1.042092 1.067703 1.093711 1.099226 1.108841 1.186860 1.188177 1.238778 1.316929 1.378444 1.394869 22.193044 22.325233 22.370845 22.414175 22.421973 22.428638 22.450918 22.491803 22.540179 22.581736 22.623439 22.670548 31.282871</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1367.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 22:26:31 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N 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="31">-0.085689 -0.492298 -0.561965 -0.538227 -0.544543 -0.182691 -0.311102 0.487657 -0.394026 -0.400264 -0.245023 -0.232114 -0.224806 0.273098 0.283416 0.274900 0.264905 0.275036 0.267813 0.264821 0.270019 0.265233 0.288909 0.258441 0.268010 0.238278 0.222981 0.251539 0.247840 0.253339 0.256511</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="166">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">1.15953 0.83080 0.83594 0.75957 0.99013 0.98762 0.99287 0.18736 0.17391 0.18064 1.17443 0.81401 0.73801 0.68545 0.84868 0.90958 0.84268 0.08207 0.18288 0.17377 1.17429 0.81424 0.73798 0.70701 0.98731 0.70961 0.97634 0.20726 0.03618 0.21132 1.17430 0.81422 0.73855 0.70152 0.76041 0.93650 0.97438 0.06834 0.17675 0.20159 1.17429 0.81423 0.73755 0.70793 0.97225 0.96989 0.73114 0.19832 0.19608 0.05082 1.17429 0.81414 0.73879 0.50450 0.87168 0.91000 0.84724 0.00122 0.14352 0.20169 1.17450 0.81387 0.76616 0.54694 0.92425 0.89798 0.75147 0.04846 0.16093 0.20473 1.17435 0.81398 0.75666 0.40762 0.89236 0.89588 0.82177 -0.11495 -0.21860 0.09144 1.17438 0.81401 0.75287 0.56254 0.92668 0.88602 0.79621 0.12096 0.13218 0.21486 1.17441 0.81402 0.75617 0.55732 0.91995 0.89773 0.78379 0.08239 0.17997 0.21428 1.17442 0.81410 0.75720 0.53516 0.90721 0.90848 0.78746 -0.00852 0.15580 0.19195 1.17441 0.81413 0.75655 0.54078 0.92019 0.89452 0.79114 0.05601 0.07621 0.20366 1.17445 0.81412 0.76164 0.54271 0.94366 0.87764 0.76746 0.14249 0.02922 0.16458 0.51156 0.22230 0.51017 0.21611 0.50781 0.22523 0.50704 0.22880 0.50741 0.20912 0.50737 0.22626 0.50645 0.22708 0.50718 0.22570 0.50781 0.23425 0.50488 0.20712 0.50708 0.23019 0.51497 0.22584 0.51459 0.26016 0.51752 0.25910 0.51479 0.24865 0.51346 0.24028 0.51330 0.23659 0.51284 0.23393</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N 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="31">-0.098352 -0.451563 -0.561559 -0.546562 -0.552499 -0.207076 -0.289301 0.479483 -0.380718 -0.380050 -0.223277 -0.227592 -0.217976 0.266145 0.273714 0.266964 0.264156 0.283476 0.266362 0.266470 0.267121 0.257946 0.288000 0.262729 0.259185 0.225244 0.223382 0.236556 0.246259 0.250109 0.253223</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.32834921e+00 -1.27930281e-01 3.53737882e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.0016 -0.3252 0.8991</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.0430</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5062 -66.1824 -74.1822</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5452 0.0371 5.1434</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">42.4507 -17.2255 -25.2252 0.5452 0.0371 5.1434</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.5285 7.0744 4.2745 -3.5331 -8.5697 18.7511 14.5426 1.3528 -0.0399 -12.0223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3007.7389 -439.9062 -329.1178 6.2312 -39.5942 -27.7919 -26.0611 -0.1244 -44.8071 -699.9516 -741.0951 -128.8024 20.9311 2.4955 -20.1678</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-521.8502364</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.096E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.397E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">31.5610574,-12.8067097,-18.7543478,0.4053459,0.0275542,3.823991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.8500074 -0.0518848 0.3439597</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.32869653"
                        y3="-0.0585733"
                        z3="0.14891581">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000096693 0.000046688 -0.000129456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000073082 -0.000061658 0.000106895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021106 -0.000020527 0.000045588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037494 0.000009278 0.000005287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000034436 -0.000042055 0.000069720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000126285 -0.000070135 -0.000052049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000192324 0.000031732 0.000022678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000254464 0.000025736 -0.000025208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000178675 -0.000071240 -0.000006827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000155475 0.000007674 0.000029348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000077964 0.000029646 -0.000003590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000050104 0.000010665 -0.000011735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009507 0.000008770 0.000014548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023837 -0.000000407 -0.000016310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002220 0.000008197 0.000001546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005857 -0.000002389 -0.000003264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013487 0.000011868 -0.000005557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004651 0.000004153 -0.000010210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005573 -0.000007061 -0.000005276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007895 0.000003256 -0.000003719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005469 -0.000007472 0.000007988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007617 0.000017652 -0.000005099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010747 0.000023705 -0.000015583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007257 0.000017851 -0.000025308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000038834 0.000012053 0.000020042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015127 -0.000006719 -0.000016274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000032636 0.000015172 0.000015505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000026929 -0.000001881 -0.000002273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001487 0.000003421 0.000011659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005682 0.000000690 -0.000004780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007856 0.000003335 -0.000008285</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.27259833"
                        y3="0.56612634"
                        z3="-0.86734413"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.40986838"
                        y3="-1.56671132"
                        z3="-0.05496867"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.6892539"
                        y3="0.56915862"
                        z3="-0.13095558"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.90694907"
                        y3="0.24068392"
                        z3="1.58128864"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.90111409"
                        y3="-0.02194726"
                        z3="-0.76923489"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15114133"
                        y3="0.65808783"
                        z3="-0.20967506"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55169459"
                        y3="0.22852358"
                        z3="-0.11149832"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.02519814"
                        y3="-1.01256822"
                        z3="-0.63128642"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47945042"
                        y3="1.09686299"
                        z3="0.53408682"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38030683"
                        y3="-1.36873949"
                        z3="-0.50338058"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.83659882"
                        y3="0.73852286"
                        z3="0.66280415"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.29069455"
                        y3="-0.49619803"
                        z3="0.14490873"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.27635859"
                        y3="1.64726716"
                        z3="-0.6444352"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.73155344"
                        y3="0.40157367"
                        z3="-1.85926368"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.65949847"
                        y3="-1.7754742"
                        z3="-1.10677573"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.1923262"
                        y3="-1.97634083"
                        z3="0.6028064"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4386329"
                        y3="-2.01551601"
                        z3="0.1971337"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.61063564"
                        y3="1.66240941"
                        z3="-0.02840331"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.42587948"
                        y3="0.18121233"
                        z3="0.58964316"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.00229533"
                        y3="0.31429485"
                        z3="-1.15518997"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91676827"
                        y3="1.33017255"
                        z3="1.73968548"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.89120827"
                        y3="-0.14940109"
                        z3="1.74040753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.61403027"
                        y3="-0.24343759"
                        z3="2.27283145"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.73998008"
                        y3="-0.99585457"
                        z3="-1.24686357"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.05580794"
                        y3="1.656794"
                        z3="0.20983215"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.34084724"
                        y3="-1.69744549"
                        z3="-1.1443893"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.13215753"
                        y3="2.05809784"
                        z3="0.93306103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.73560308"
                        y3="-2.32150765"
                        z3="-0.90923165"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.53750893"
                        y3="1.41637538"
                        z3="1.15996246"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.34455373"
                        y3="-0.77744828"
                        z3="0.24022853"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,13,11,12,6,9,10,7,2,8,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.4/rA:31N4CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036675</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.3287"
                        y3="-0.05857"
                        z3="0.14892"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.2726"
                        y3="0.56613"
                        z3="-0.86734"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.40987"
                        y3="-1.56671"
                        z3="-0.05497"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.68925"
                        y3="0.56916"
                        z3="-0.13096"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.90695"
                        y3="0.24068"
                        z3="1.58129"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.90111"
                        y3="-0.02195"
                        z3="-0.76924"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15114"
                        y3="0.65809"
                        z3="-0.20968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5517"
                        y3="0.22852"
                        z3="-0.1115"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0252"
                        y3="-1.01257"
                        z3="-0.63129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47945"
                        y3="1.09686"
                        z3="0.53409"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38031"
                        y3="-1.36874"
                        z3="-0.50338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8366"
                        y3="0.73852"
                        z3="0.6628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.2907"
                        y3="-0.4962"
                        z3="0.14491"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.27636"
                        y3="1.64727"
                        z3="-0.64444"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.73155"
                        y3="0.40157"
                        z3="-1.85926"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.6595"
                        y3="-1.77547"
                        z3="-1.10678"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.19233"
                        y3="-1.97634"
                        z3="0.60281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.43863"
                        y3="-2.01552"
                        z3="0.19713"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.61064"
                        y3="1.66241"
                        z3="-0.0284"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.42588"
                        y3="0.18121"
                        z3="0.58964"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.0023"
                        y3="0.3143"
                        z3="-1.15519"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91677"
                        y3="1.33017"
                        z3="1.73969"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.89121"
                        y3="-0.1494"
                        z3="1.74041"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.61403"
                        y3="-0.24344"
                        z3="2.27283"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.73998"
                        y3="-0.99586"
                        z3="-1.24686"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.05581"
                        y3="1.65679"
                        z3="0.20983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.34085"
                        y3="-1.69745"
                        z3="-1.14439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.13216"
                        y3="2.0581"
                        z3="0.93306"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7356"
                        y3="-2.32151"
                        z3="-0.90923"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.53751"
                        y3="1.41638"
                        z3="1.15996"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.34455"
                        y3="-0.77745"
                        z3="0.24023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,13,11,12,6,9,10,7,2,8,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.4/rA:31N4CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/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-18099.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=000036675-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036675</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 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="31">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 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="31">2 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000282 0.000070 0.031527 0.010872</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">-4.895913e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">748.9408096564</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.328697"
                                 y3="-0.058573"
                                 z3="0.148916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.272598"
                                 y3="0.566126"
                                 z3="-0.867344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.409868"
                                 y3="-1.566711"
                                 z3="-0.054969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.689254"
                                 y3="0.569159"
                                 z3="-0.130956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.906949"
                                 y3="0.240684"
                                 z3="1.581289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.901114"
                                 y3="-0.021947"
                                 z3="-0.769235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.151141"
                                 y3="0.658088"
                                 z3="-0.209675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.551695"
                                 y3="0.228524"
                                 z3="-0.111498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.025198"
                                 y3="-1.012568"
                                 z3="-0.631286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.47945"
                                 y3="1.096863"
                                 z3="0.534087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.380307"
                                 y3="-1.368739"
                                 z3="-0.503381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.836599"
                                 y3="0.738523"
                                 z3="0.662804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.290695"
                                 y3="-0.496198"
                                 z3="0.144909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.276359"
                                 y3="1.647267"
                                 z3="-0.644435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.731553"
                                 y3="0.401574"
                                 z3="-1.859264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.659498"
                                 y3="-1.775474"
                                 z3="-1.106776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.192326"
                                 y3="-1.976341"
                                 z3="0.602806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.438633"
                                 y3="-2.015516"
                                 z3="0.197134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.610636"
                                 y3="1.662409"
                                 z3="-0.028403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.425879"
                                 y3="0.181212"
                                 z3="0.589643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.002295"
                                 y3="0.314295"
                                 z3="-1.15519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.916768"
                                 y3="1.330173"
                                 z3="1.739685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.891208"
                                 y3="-0.149401"
                                 z3="1.740408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.61403"
                                 y3="-0.243438"
                                 z3="2.272831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.73998"
                                 y3="-0.995855"
                                 z3="-1.246864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.055808"
                                 y3="1.656794"
                                 z3="0.209832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.340847"
                                 y3="-1.697445"
                                 z3="-1.144389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.132158"
                                 y3="2.058098"
                                 z3="0.933061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.735603"
                                 y3="-2.321508"
                                 z3="-0.909232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.537509"
                                 y3="1.416375"
                                 z3="1.159962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.344554"
                                 y3="-0.777448"
                                 z3="0.240229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,13,11,12,6,9,10,7,2,8,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.4/rA:31N4CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.593229 0.000000 1.524020 2.549967 0.000000 1.524300 2.526362 2.490892 0.000000 1.522865 2.550317 2.489366 2.493249 0.000000 2.595670 1.495468 3.031554 3.886748 3.101179 0.000000 3.570919 2.513065 4.201720 4.841852 3.568430 1.372150 0.000000 4.895760 3.912863 5.276663 6.250268 4.769191 2.551789 1.468235 0.000000 5.493907 4.584654 5.493556 6.916361 5.549072 3.092517 2.545768 1.426427 0.000000 5.934472 4.982735 6.490430 7.218800 5.553645 3.791912 2.483290 1.425315 2.452374 0.000000 6.866787 5.985942 6.807844 8.307344 6.816574 4.496120 3.823847 2.459399 1.406961 2.822601 0.000000 7.227787 6.300267 7.638101 8.564398 6.823994 5.007492 3.788178 2.465853 2.832342 1.409549 2.451274 0.000000 7.631950 6.725326 7.777186 9.047131 7.376467 5.292963 4.312078 2.844835 2.449815 2.443340 1.417891 1.413844 0.000000 2.155623 1.103888 3.458608 2.692218 2.707391 2.166368 2.657113 4.117141 5.057498 4.930474 6.412025 6.316878 6.952964 0.000000 2.145018 1.105270 2.754948 2.616816 3.448776 2.172105 3.331196 4.629346 5.112182 5.776340 6.505940 7.043790 7.357627 1.798544 0.000000 2.152659 2.732016 1.100997 2.740424 3.443387 3.285951 4.609554 5.671254 5.755335 6.973481 7.077314 8.102041 8.149161 3.720482 2.483316 0.000000 2.151675 3.508680 1.101229 2.695351 2.743141 4.066230 5.144516 6.193984 6.411665 7.345876 7.677083 8.475714 8.623348 4.284516 3.721576 1.801922 0.000000 2.150387 2.797420 1.099218 3.442889 2.688056 2.696693 3.744407 4.588430 4.649513 5.829921 5.896533 6.868778 6.898906 3.761722 3.186989 1.802308 1.800429 0.000000 2.153274 2.715157 3.445253 1.100860 2.741343 4.140826 4.869912 6.327500 7.180060 7.134813 8.559710 8.525674 9.160967 2.414244 2.910792 3.726472 3.716707 4.277335 0.000000 2.156365 3.494875 2.745006 1.101082 2.707749 4.728776 5.654155 7.012872 7.644235 7.958375 9.008105 9.279518 9.750307 3.686698 3.647615 3.134734 2.485329 3.728715 1.800152 0.000000 2.154218 2.756360 2.698980 1.100911 3.447348 4.133002 5.250723 6.637125 7.170823 7.709901 8.574700 9.033887 9.418430 3.077079 2.378993 2.484468 2.998935 3.718758 1.800127 1.800438 0.000000 2.151476 2.792011 3.443235 2.687033 1.100987 3.490812 3.696453 4.960612 5.960954 5.534173 7.208927 6.864233 7.604371 2.488916 3.721429 4.277737 3.721905 3.715065 2.470972 2.989707 3.709681 0.000000 2.146502 2.730899 2.745628 3.442004 1.099643 2.700896 2.937014 3.927590 4.659209 4.702237 5.857495 5.895542 6.393888 3.010620 3.737297 3.725241 3.150713 2.482691 3.715728 3.731952 4.275320 1.800254 0.000000 2.150954 3.509349 2.685402 2.755832 1.101167 4.082051 4.599141 5.708983 6.389550 6.476892 7.608837 7.685591 8.190032 3.724858 4.274227 3.710922 2.475149 2.971588 3.149786 2.509232 3.740277 1.801852 1.805667 0.000000 3.086771 2.220977 2.979059 4.392184 3.771370 1.096627 2.146016 2.835478 2.832918 4.232728 4.203400 5.253568 5.243508 3.116003 2.508825 3.025065 4.037490 2.451583 4.851082 5.168742 4.460070 4.366725 3.311435 4.605925 0.000000 3.695673 2.695185 4.659487 4.771573 3.466304 2.119265 1.102827 2.174230 3.487629 2.616524 4.633509 4.024828 4.850946 2.379225 3.607817 5.147864 5.519500 4.377657 4.561058 5.582048 5.304085 3.260709 2.995613 4.530760 3.102676 0.000000 5.114996 4.272879 4.875779 6.521247 5.406425 2.823902 2.799576 2.195604 1.095750 3.452804 2.162946 3.927934 3.436115 4.951892 4.636957 5.001095 5.809172 4.023099 6.924897 7.233588 6.654522 5.967549 4.600508 6.192119 2.198311 3.877561 0.000000 5.908986 4.986914 6.695483 7.062629 5.395905 4.052794 2.681474 2.185265 3.447842 1.097162 3.919752 2.172426 3.435825 4.700244 5.847806 7.238818 7.508986 6.166689 6.822481 7.795163 7.635579 5.164511 4.659650 6.333303 4.725238 2.339081 4.364181 0.000000 7.492989 6.666233 7.235830 8.940911 7.542614 5.177521 4.713358 3.450869 2.171650 3.917442 1.094860 3.441698 2.179701 7.208674 7.081091 7.417863 8.078209 6.280037 9.290165 9.614728 9.130105 8.037759 6.587841 8.274117 4.679978 5.608386 2.485882 5.014582 0.000000 8.066900 7.156148 8.575294 9.355073 7.548491 5.947200 4.657374 3.455819 3.926836 2.174722 3.444225 1.094497 2.179263 7.052514 7.936297 9.083883 9.382482 7.833995 9.228288 10.055844 9.878379 7.477283 6.642061 8.392916 6.282002 4.696713 5.022405 2.499801 4.346997 0.000000 8.703471 7.813636 8.794884 10.130569 8.421540 6.371669 5.406914 3.939730 3.439905 3.436308 2.181937 2.179602 1.094900 8.046129 8.427424 9.158790 9.618778 7.881159 10.253335 10.818657 10.497446 8.656782 7.416282 9.201786 6.267432 5.923712 4.335116 4.340487 2.508806 2.511989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.075522"
                                 y3="0.005527"
                                 z3="0.145807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.024885"
                                 y3="-0.118778"
                                 z3="-1.045448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.130328"
                                 y3="1.447555"
                                 z3="0.635898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.444977"
                                 y3="-0.407971"
                                 z3="-0.380599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.666169"
                                 y3="-0.908143"
                                 z3="1.293307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.644243"
                                 y3="0.340066"
                                 z3="-0.699455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.393582"
                                 y3="-0.536195"
                                 z3="-0.504823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.800629"
                                 y3="-0.219743"
                                 z3="-0.229519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.297541"
                                 y3="1.114522"
                                 z3="-0.142871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.710374"
                                 y3="-1.300726"
                                 z3="-0.04147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.657767"
                                 y3="1.352823"
                                 z3="0.126456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.072672"
                                 y3="-1.060881"
                                 z3="0.229543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.550063"
                                 y3="0.267174"
                                 z3="0.315103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.047928"
                                 y3="-1.185671"
                                 z3="-1.3279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.475947"
                                 y3="0.478625"
                                 z3="-1.858636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.37105"
                                 y3="2.107603"
                                 z3="-0.211796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.909147"
                                 y3="1.53446"
                                 z3="1.409586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.152996"
                                 y3="1.720033"
                                 z3="1.058813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.385243"
                                 y3="-1.43347"
                                 z3="-0.776422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.178654"
                                 y3="-0.369271"
                                 z3="0.439525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.748467"
                                 y3="0.282141"
                                 z3="-1.182874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.69508"
                                 y3="-1.953642"
                                 z3="0.949405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.644849"
                                 y3="-0.647535"
                                 z3="1.606682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.368544"
                                 y3="-0.770927"
                                 z3="2.130211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.464351"
                                 y3="1.42182"
                                 z3="-0.693274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.167763"
                                 y3="-1.613439"
                                 z3="-0.573952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.627408"
                                 y3="1.968043"
                                 z3="-0.294833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.344967"
                                 y3="-2.332854"
                                 z3="-0.111865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.03107"
                                 y3="2.380301"
                                 z3="0.186896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.75956"
                                 y3="-1.901293"
                                 z3="0.370316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.607994"
                                 y3="0.45816"
                                 z3="0.522739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N/c1-13(2,3)11-7-10-12-8-5-4-6-9-12/h4-10H,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,13,11,12,6,9,10,7,2,8,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.4/rA:31N4CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2126133 0.2957114 0.2817937</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= 6555 NPrTT= 32712 LenC2= 5989 LenP2D= 20014.</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= 166 RedAO= T EigKep= 9.96D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-521.631350783122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.678334939220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046984156098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.824738368653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146403429434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.841026921673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016288553020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.848271636487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007244714814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850212662084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001941025597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850237784643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025122559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850249949812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012165168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248358391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001591421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248298608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248539549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248589154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248601990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248602229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248602249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-521.850248602271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-521.850248602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.189987637489e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.693733588513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.039437665055e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=98502791.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103552 IEndB=      103552 NGot=   402653184 MDV=   306479042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479042 LenY=   306451045</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652704 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=98408307.</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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 5.90D-15 1.04D-09 XBig12= 5.90D+02 2.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 5.90D-15 1.04D-09 XBig12= 9.86D+01 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 5.90D-15 1.04D-09 XBig12= 3.56D-01 9.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 5.90D-15 1.04D-09 XBig12= 5.21D-05 7.97D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 5.90D-15 1.04D-09 XBig12= 7.54D-09 9.48D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.90D-15 1.04D-09 XBig12= 4.43D-13 7.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.90D-15 1.04D-09 XBig12= 2.57D-16 1.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 418 with 96 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 146.66 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">232.375 -3.964 125.852 16.216 -0.647 81.762</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.910 -21.603 250.227 45.959 -3.859 130.211</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">PT1275.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 22:32:20 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-14.27795 -10.10426 -10.09871 -10.09631 -10.09371 -10.04861 -10.04060 -10.02862 -10.01463 -10.01398 -10.00934 -10.00837 -10.00671 -1.07698 -0.89186 -0.86679 -0.83262 -0.83054 -0.81440 -0.78017 -0.76336 -0.71899 -0.67486 -0.64984 -0.63042 -0.62246 -0.61895 -0.60566 -0.57827 -0.54959 -0.54683 -0.52855 -0.52589 -0.51197 -0.51154 -0.50983 -0.50676 -0.50179 -0.49328 -0.47725 -0.47605 -0.45229 -0.44284 -0.41060 -0.40198 -0.38802 -0.33073 -0.31969</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.20210 -0.14053 -0.12614 -0.10402 -0.08188 -0.07681 -0.07507 -0.07363 -0.04237 -0.03236 -0.02936 -0.01283 -0.01272 -0.00508 -0.00392 -0.00046 0.00522 0.00727 0.03011 0.03223 0.04220 0.04996 0.05717 0.06588 0.07162 0.08519 0.09708 0.10832 0.11090 0.12274 0.13116 0.13391 0.13526 0.14693 0.14939 0.16062 0.16363 0.17492 0.17620 0.18623 0.19234 0.20204 0.21090 0.21222 0.22391 0.23033 0.24075 0.24178 0.26180 0.27214 0.28054 0.28899 0.29033 0.29662 0.30337 0.31344 0.32984 0.33286 0.35250 0.36721 0.38624 0.40401 0.43400 0.44210 0.46166 0.48289 0.49391 0.51108 0.52951 0.55531 0.56492 0.59366 0.60178 0.63657 0.66310 0.70624 0.76303 0.77119 0.78283 0.79956 0.81428 0.82215 0.84842 0.86561 0.88370 0.88782 0.92453 0.92939 0.94632 0.97002 0.97389 0.99505 1.00872 1.02480 1.04206 1.06770 1.09371 1.09923 1.10884 1.18687 1.18813 1.23877 1.31690 1.37844 1.39486 22.19304 22.32523 22.37084 22.41418 22.42197 22.42864 22.45091 22.49180 22.54017 22.58173 22.62344 22.67054 31.28288</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N 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="31">-0.098399 -0.451616 -0.561448 -0.546563 -0.552481 -0.207106 -0.289195 0.479244 -0.380570 -0.380076 -0.223273 -0.227565 -0.217961 0.266167 0.273718 0.266933 0.264131 0.283447 0.266368 0.266471 0.267120 0.257948 0.288002 0.262725 0.259144 0.225243 0.223420 0.236583 0.246274 0.250091 0.253226</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.098399 0.088269 0.253064 0.253395 0.256194 0.052038 -0.063952 0.479244 -0.157150 -0.143493 0.023001 0.022525 0.035265</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.85010647e+00 -4.03618616e-02 3.42078345e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32375095e+02 -3.96387887e+00 1.25851590e+02 1.62158997e+01 -6.46769062e-01 8.17618471e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.2115 -7.0852 -0.0003 0.0006 0.0007 10.6429 35.5508 49.7122 53.7043</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">35.4557 48.8161 53.5500 105.4486 141.4459 188.7599 241.7094 246.1401 264.3493 283.6035 293.4454 337.7150 380.8057 399.1385 409.6616 427.5235 440.6821 479.6014 534.0653 613.5592 622.0980 674.8090 695.3235 772.3920 791.9277 816.6356 844.6918 868.8292 914.2434 932.4920 951.2481 971.5550 984.8258 989.7317 996.0494 1013.1790 1026.0862 1045.4404 1070.8963 1088.8184 1097.1255 1128.7402 1181.7387 1184.4179 1196.3690 1219.8393 1232.7847 1236.8090 1284.4251 1301.7655 1316.8981 1342.3658 1352.1112 1393.9392 1416.7009 1421.2610 1442.3686 1448.8522 1451.4163 1457.1673 1467.5854 1469.3005 1481.7415 1485.2002 1486.3573 1500.0546 1582.5251 1608.4674 1641.9051 3011.8211 3021.5343 3022.6585 3026.2402 3068.8869 3087.8004 3125.7819 3128.2038 3134.8699 3136.3323 3137.5607 3140.6172 3142.3524 3146.6801 3149.9074 3150.4954 3162.0321 3177.4045</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.2084 2.9526 3.7719 3.4542 2.5179 1.1834 2.1924 1.5269 1.2578 1.3006 3.5915 2.5225 2.5859 2.7275 2.8878 2.2366 2.7630 2.7571 3.4616 6.3576 4.2408 3.6619 1.7597 1.7923 3.4830 3.1005 1.3379 1.8427 2.7240 1.3895 2.5444 1.9179 1.3713 5.6047 1.2315 1.3380 2.1530 1.1981 1.6689 1.5299 1.3388 1.9535 1.1013 1.2459 1.1244 1.6424 1.9820 1.8476 1.7637 1.2866 1.5316 1.2739 1.3988 5.7062 1.1403 1.1443 1.8755 1.2410 1.0511 1.1228 1.0518 1.0412 1.0587 1.5522 1.3441 1.0509 5.5229 5.8585 5.3635 1.0585 1.0321 1.0319 1.0337 1.0900 1.1060 1.0900 1.0912 1.0894 1.1030 1.1052 1.1044 1.1048 1.1048 1.0907 1.1044 1.0958 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0024 0.0041 0.0064 0.0226 0.0297 0.0248 0.0755 0.0545 0.0518 0.0616 0.1822 0.1695 0.2209 0.2560 0.2855 0.2409 0.3161 0.3736 0.5817 1.4101 0.9670 0.9825 0.5013 0.6300 1.2870 1.2183 0.5624 0.8195 1.3415 0.7118 1.3565 1.0666 0.7836 3.2347 0.7198 0.8093 1.3355 0.7715 1.1276 1.0686 0.9495 1.4664 0.9062 1.0298 0.9482 1.4399 1.7747 1.6652 1.7144 1.2846 1.5649 1.3525 1.5068 6.5326 1.3484 1.3618 2.2989 1.5349 1.3045 1.4047 1.3347 1.3244 1.3695 2.0173 1.7495 1.3933 8.1493 8.9302 8.5192 5.6573 5.5517 5.5546 5.5775 6.0485 6.2133 6.2748 6.2913 6.3076 6.3925 6.4100 6.4181 6.4278 6.4454 6.3758 6.4587 6.4554 6.5520</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.2343 0.1758 1.9915 2.7051 0.8215 0.3557 0.1452 1.7631 2.3933 1.2067 0.7014 0.6648 0.6236 0.0295 0.5896 1.0809 2.9083 5.2286 23.6865 0.1748 2.4611 40.1696 38.4580 58.1051 149.6304 2.0773 4.9000 41.7892 11.2488 1.0319 12.8208 8.2182 3.5414 3.8439 46.1515 4.2466 1.2683 0.0664 10.4849 6.7637 3.3820 40.7988 7.3230 18.0339 4.0599 4.3629 8.9463 5.3970 1.6490 28.7022 28.8489 5.6083 17.9555 10.0453 18.3930 18.9583 18.0403 19.5008 0.1214 13.2142 3.7326 0.7526 49.2836 29.1718 18.9538 81.2444 7.4936 49.6632 207.3758 20.5968 4.7586 5.5149 8.2414 15.9941 2.9377 3.0086 12.2288 3.5652 2.6109 0.5100 6.0854 10.4662 0.9066 1.5169 4.2931 18.8729 12.6388</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">-0.02 0.02 -0.01 0.01 -0.06 0.03 -0.08 0.07 -0.15 0.01 -0.08 0.00 -0.02 0.15 0.09 0.00 -0.04 0.04 0.01 -0.03 0.03 0.01 -0.02 0.02 -0.03 -0.01 0.18 0.05 -0.01 -0.15 -0.02 -0.01 0.15 0.06 -0.01 -0.18 0.02 0.00 -0.04 0.02 -0.08 0.10 0.03 -0.11 -0.02 -0.07 -0.02 -0.23 -0.11 0.12 -0.19 -0.10 0.14 -0.14 0.05 -0.12 0.11 -0.02 -0.01 -0.02 0.01 -0.17 -0.08 0.03 0.11 0.19 -0.04 0.21 0.09 -0.05 0.20 0.06 0.00 -0.04 0.02 0.02 -0.03 0.02 -0.06 -0.01 0.33 0.08 -0.02 -0.26 -0.05 0.00 0.27 0.09 0.00 -0.32 0.02 0.00 -0.06 0.02 0.01 0.00 -0.01 -0.12 -0.01 0.21 0.01 0.01 -0.04 0.19 0.02 -0.08 -0.05 -0.01 0.00 -0.12 -0.07 0.00 -0.09 0.00 -0.01 -0.04 0.00 -0.08 -0.02 0.04 0.05 0.00 -0.03 -0.09 0.05 0.05 0.04 0.07 -0.03 -0.03 0.09 0.01 -0.04 -0.15 0.08 -0.01 -0.18 -0.05 0.33 0.05 0.01 0.20 0.12 -0.01 0.24 -0.13 0.04 -0.17 0.21 -0.05 -0.01 0.21 0.05 0.00 0.27 0.08 -0.29 -0.05 0.01 -0.01 -0.22 -0.08 0.00 0.09 0.03 0.00 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</module>
