<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049721</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.0666" y3="1.9459" z3="0.0006"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.1585"
                        y3="1.0646"
                        z3="0.0014"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.2258"
                        y3="-1.3727"
                        z3="0.0017"/>
                  <atom elementType="N" id="a4" x3="2.3612" y3="1.4402" z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.2687"
                        y3="-0.0938"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7215"
                        y3="-0.1373"
                        z3="0.0019"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.8151"
                        y3="-0.8062"
                        z3="1.2557"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8107"
                        y3="-0.7959"
                        z3="-1.2647"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.8398"
                        y3="1.3413"
                        z3="0.0040"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4181"
                        y3="-0.7473"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2220"
                        y3="0.1108"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8738"
                        y3="-0.2815"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1769"
                        y3="0.9144"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1259"
                        y3="-1.4534"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2985"
                        y3="-0.5649"
                        z3="1.2593"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2971"
                        y3="-0.5640"
                        z3="-1.2616"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0931"
                        y3="-1.7965"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.9102"
                        y3="-0.7718"
                        z3="1.2880"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.5210"
                        y3="-1.8617"
                        z3="1.2826"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.4363"
                        y3="-0.3365"
                        z3="2.1710"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5158"
                        y3="-1.8510"
                        z3="-1.2995"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.9056"
                        y3="-0.7618"
                        z3="-1.3003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4291"
                        y3="-0.3185"
                        z3="-2.1748"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.9362"
                        y3="1.3332"
                        z3="0.0028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.5181"
                        y3="1.8984"
                        z3="0.8920"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5163"
                        y3="1.9051"
                        z3="-0.8791"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.5543"
                        y3="-2.4476"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.7173"
                        y3="0.4462"
                        z3="1.3113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.1296"
                        y3="-1.2781"
                        z3="1.2569"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.7103"
                        y3="-0.7318"
                        z3="2.1684"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.7081"
                        y3="-0.7302"
                        z3="-2.1703"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.1281"
                        y3="-1.2772"
                        z3="-1.2607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7160"
                        y3="0.4471"
                        z3="-1.3134"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.14789999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N3O/c1-7(2)9-8-6-13-11(12(3,4)5)14-10(8)16-15-9/h6-7H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,8,9,14,10,12,11,13,6,5,3,2,4,1/E:(1,2)(3,4,5)/CRV:6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33ON2N2N2CC3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s5;s5;s5;;s4s10;s11;s1s2s12;s3s12;s10;s10;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23851.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=000049721.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000049721</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">4 13 6 13 6 14 11 6 7 8 9 18 19 20 21 22 23 24 25 26 11 15 16 17 12 13 14 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3899 1.3622 1.3272 1.3438 1.3311 1.3541 1.3367 1.5478 1.5442 1.5442 1.5446 1.0961 1.096 1.0963 1.0961 1.096 1.0963 1.0964 1.0965 1.0965 1.4721 1.548 1.5479 1.0984 1.4041 1.3841 1.3902 1.0826 1.0956 1.0952 1.0956 1.0956 1.0951 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 6 6 1 6 6 6 7 7 8 2 2 3 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 11 11 11 15 15 16 4 4 10 11 11 13 1 1 2 3 3 12 10 10 10 28 28 29 10 10 10 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">13 13 14 11 7 8 9 8 9 9 3 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 16 17 16 17 17 10 12 12 13 14 14 2 12 12 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">109.442 108.6822 115.2796 105.3591 109.8381 109.8439 113.3101 109.393 107.1775 107.1676 133.0375 113.489 113.4734 111.2849 111.6721 111.0616 107.3124 107.8879 107.4209 111.6683 111.29 111.0619 107.3191 107.4084 107.8919 111.2765 111.4713 111.4809 107.3381 107.3333 107.7232 113.1304 113.1412 108.4453 109.0342 106.3192 106.32 119.6786 112.2016 128.1198 104.0071 138.7698 117.2231 124.3614 108.9901 126.6485 119.1291 116.7278 124.143 111.3936 110.6764 110.6203 108.1198 107.8438 108.0618 110.6305 110.6795 111.4018 108.0503 107.8379 108.1147</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 4 4 13 13 6 6 14 14 6 6 1 1 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 15 15 16 16 17 17 11 11 11 16 16 16 17 17 17 11 11 11 15 15 15 17 17 17 4 4 10 10 11 11 14 14 11 11 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">4 13 13 6 6 13 13 6 6 14 14 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">11 2 12 3 5 1 12 2 5 12 27 10 12 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 12 4 12 4 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 1 2 1 2 3 27 3 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-0.0084 -179.9998 0.0087 -0.0167 -179.8705 -179.9851 0.0049 0.0136 179.8673 0.0025 179.9956 179.9696 0.0052 -120.1194 59.9971 119.5176 -60.3659 -0.2967 179.8199 178.8655 -61.2356 58.6491 -60.4986 59.4003 179.285 55.3724 175.2714 -64.8439 61.1885 -178.9031 -58.678 -59.4438 60.4646 -179.3104 -175.3212 -55.4128 64.8123 -179.9553 -60.1651 60.2542 -58.6249 61.1652 -178.4155 58.7139 178.5041 -61.0766 62.3484 -117.6935 -62.279 117.6791 -179.969 -0.0109 -64.347 175.3304 55.5895 62.4828 -57.8398 -177.5806 176.7343 56.4117 -63.3292 -55.5955 -175.3305 64.3458 177.5809 57.8458 -62.4778 63.3299 -56.4052 -176.7288 -0.0001 179.9945 -179.9608 0.0339 -0.0052 -179.9965 179.9987 0.0075 179.9947 0.0021 -0.0112 179.9962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7690 LenP2D= 25459.</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= 194 RedAO= T EigKep= 8.45D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 187</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="93">0.00230 0.00230 0.00230 0.00231 0.00253 0.00255 0.01135 0.01622 0.02093 0.02183 0.02225 0.02233 0.02262 0.02380 0.02586 0.03283 0.03865 0.04579 0.05065 0.05138 0.05405 0.05431 0.05432 0.05459 0.05472 0.05560 0.05561 0.05567 0.05618 0.05632 0.05663 0.06010 0.09939 0.14665 0.15200 0.15596 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16020 0.16032 0.16065 0.16195 0.16383 0.16842 0.18138 0.22125 0.23771 0.25003 0.25064 0.25787 0.26551 0.26830 0.27829 0.27992 0.28157 0.28232 0.28824 0.33048 0.33878 0.34053 0.34069 0.34084 0.34096 0.34106 0.34121 0.34143 0.34150 0.34167 0.34170 0.34176 0.34201 0.34228 0.34465 0.34913 0.34986 0.35757 0.42596 0.44321 0.45237 0.46295 0.52221 0.55666 0.56525 0.59264 0.65119</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.06242699D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00221032 0.00000330 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.82954 2.63904 2.59452 2.54012 2.62200 2.56489 2.55002 2.89238 2.94626 2.94625 2.92097 2.08846 2.08454 2.08907 2.08449 2.08846 2.08908 2.08919 2.08511 2.08513 2.87081 2.93302 2.93300 2.09387 2.73447 2.68599 2.67650 2.07046 2.08577 2.08760 2.08762 2.08762 2.08760 2.08577 1.86320 1.98784 2.07743 1.86160 1.88700 1.88721 1.94359 1.90496 1.92012 1.92008 2.17990 2.07592 2.02737 1.91085 1.93197 1.93749 1.89967 1.88614 1.89674 1.93199 1.91077 1.93746 1.89977 1.89674 1.88614 1.90814 1.94477 1.94471 1.89654 1.89651 1.87181 1.93662 1.93662 1.86463 1.94254 1.89026 1.89028 2.09719 1.94053 2.24546 1.84587 2.42555 2.01176 2.16199 1.91357 2.20762 2.10182 2.03942 2.14195 1.92601 1.92142 1.94620 1.89423 1.88574 1.88888 1.94619 1.92142 1.92601 1.88888 1.88574 1.89424 -0.00014 -3.14138 0.00016 0.00149 3.13956 3.14099 -0.00054 -0.00156 -3.13972 0.00056 -3.14101 -3.14150 0.00007 -2.11186 1.02651 2.11096 -1.03385 -0.00050 3.13788 -3.08720 -0.99296 1.11506 -1.03823 1.05600 -3.11916 1.07010 -3.11885 -1.01083 0.99321 3.08754 -1.11479 -1.05562 1.03871 3.11957 3.11922 -1.06964 1.01122 -3.14153 -1.04487 1.04507 -1.04966 1.04700 3.13694 1.04955 -3.13697 -1.04704 1.08484 -2.05672 -1.08431 2.05732 -3.14134 0.00029 -1.09964 3.09306 0.99627 1.06613 -1.02435 -3.12114 -3.14100 1.05170 -1.04509 -0.99665 -3.09343 1.09926 3.12076 1.02398 -1.06652 1.04472 -1.05206 3.14062 0.00003 -3.14139 3.14159 0.00017 -0.00012 3.14141 3.14134 -0.00030 -3.14149 0.00008 0.00029 -3.14133</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">0.00003 -0.00053 0.00032 0.00038 0.00020 0.00016 0.00038 0.00014 -0.00005 -0.00003 0.00000 0.00007 0.00002 0.00006 0.00006 0.00007 0.00005 0.00007 0.00003 0.00002 -0.00014 0.00007 0.00007 0.00004 0.00040 0.00027 -0.00004 0.00002 0.00004 0.00006 0.00005 0.00005 0.00006 0.00004 0.00023 0.00004 0.00011 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00012 0.00004 0.00008 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00008 -0.00001 0.00000 0.00005 0.00004 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00013 -0.00020 0.00007 -0.00005 -0.00006 0.00011 0.00007 0.00006 -0.00013 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00008 0.00003 0.00002 0.00006 -0.00008 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00009 -0.00006 0.00007 -0.00004 0.00008 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">-0.00093 -0.00023 -0.00002 0.00035 -0.00023 0.00020 0.00026 -0.00014 -0.00023 -0.00022 0.00012 0.00006 0.00010 0.00007 0.00013 0.00005 0.00007 0.00008 0.00006 0.00006 -0.00043 0.00008 0.00008 0.00009 0.00009 0.00017 0.00005 0.00002 0.00006 0.00004 0.00008 0.00008 0.00004 0.00006 0.00018 -0.00014 -0.00005 0.00018 -0.00014 -0.00027 0.00010 0.00019 0.00007 0.00005 0.00034 -0.00010 -0.00025 -0.00009 0.00014 0.00010 0.00000 0.00005 -0.00021 0.00014 -0.00005 0.00010 -0.00004 -0.00021 0.00006 -0.00017 0.00009 0.00013 0.00000 0.00000 -0.00004 0.00007 0.00007 0.00020 -0.00013 -0.00010 -0.00010 0.00016 -0.00020 0.00003 -0.00016 -0.00010 0.00026 0.00022 0.00000 -0.00023 -0.00018 -0.00007 0.00025 0.00012 -0.00018 0.00006 0.00003 -0.00005 0.00002 0.00006 -0.00018 0.00012 0.00002 -0.00005 0.00003 0.00008 -0.00012 -0.00009 -0.00112 0.00159 0.00047 0.00043 0.00116 -0.00148 -0.00043 -0.00046 -0.00008 -0.00004 0.00055 0.00303 0.00056 0.00303 0.00060 0.00308 -0.00035 -0.00032 -0.00042 -0.00065 -0.00062 -0.00072 -0.00042 -0.00039 -0.00049 0.00015 0.00015 0.00025 0.00037 0.00037 0.00047 0.00014 0.00014 0.00024 -0.00008 -0.00014 -0.00005 -0.00015 -0.00021 -0.00012 0.00016 0.00010 0.00019 0.00000 -0.00006 0.00007 0.00001 0.00003 -0.00002 -0.00040 -0.00039 -0.00034 -0.00035 -0.00034 -0.00029 -0.00062 -0.00061 -0.00056 0.00037 0.00043 0.00043 0.00033 0.00038 0.00039 0.00059 0.00065 0.00065 -0.00002 -0.00013 0.00004 -0.00008 0.00007 0.00010 0.00015 0.00019 -0.00006 -0.00002 -0.00019 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">0.00135 -0.00121 0.00030 0.00052 0.00033 0.00012 0.00032 0.00072 0.00004 0.00002 -0.00017 0.00013 -0.00001 0.00007 0.00000 0.00013 0.00007 0.00010 0.00001 0.00000 -0.00011 0.00015 0.00015 0.00002 0.00073 0.00021 -0.00026 0.00000 0.00002 0.00010 0.00003 0.00003 0.00010 0.00002 0.00048 0.00024 0.00026 -0.00059 0.00032 0.00030 -0.00044 0.00021 -0.00018 -0.00018 -0.00040 -0.00003 0.00043 0.00023 -0.00003 0.00006 -0.00001 -0.00019 -0.00008 -0.00002 0.00025 0.00006 -0.00003 -0.00009 -0.00019 -0.00022 -0.00013 -0.00012 0.00024 0.00024 0.00001 0.00014 0.00014 -0.00006 -0.00015 -0.00004 -0.00004 0.00011 -0.00003 -0.00009 0.00004 -0.00027 0.00023 0.00020 0.00010 -0.00030 -0.00004 -0.00008 0.00012 -0.00018 -0.00001 0.00004 0.00012 -0.00004 0.00007 0.00004 0.00000 -0.00019 0.00007 -0.00004 0.00012 0.00008 -0.00006 -0.00007 -0.00032 0.00043 0.00011 0.00012 0.00033 -0.00040 -0.00012 -0.00011 -0.00006 -0.00006 0.00072 0.00141 0.00014 0.00082 0.00043 0.00112 -0.00142 -0.00130 -0.00138 -0.00077 -0.00065 -0.00073 -0.00097 -0.00085 -0.00093 0.00114 0.00126 0.00122 0.00048 0.00060 0.00056 0.00068 0.00080 0.00076 0.00003 0.00011 -0.00005 0.00003 0.00010 -0.00005 0.00006 0.00013 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00037 0.00034 0.00022 0.00054 0.00052 0.00040 0.00039 0.00036 0.00025 -0.00021 -0.00032 -0.00035 -0.00038 -0.00050 -0.00053 -0.00022 -0.00034 -0.00037 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00002 0.00006 0.00005 -0.00001 -0.00002 -0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">0.00041 -0.00143 0.00028 0.00087 0.00010 0.00032 0.00058 0.00057 -0.00019 -0.00020 -0.00005 0.00018 0.00009 0.00014 0.00013 0.00018 0.00014 0.00018 0.00007 0.00007 -0.00054 0.00023 0.00023 0.00011 0.00082 0.00038 -0.00021 0.00002 0.00009 0.00014 0.00011 0.00011 0.00014 0.00009 0.00065 0.00010 0.00021 -0.00041 0.00017 0.00003 -0.00034 0.00040 -0.00011 -0.00012 -0.00006 -0.00012 0.00019 0.00014 0.00011 0.00016 -0.00001 -0.00014 -0.00029 0.00012 0.00020 0.00016 -0.00007 -0.00029 -0.00013 -0.00040 -0.00004 0.00001 0.00024 0.00024 -0.00003 0.00021 0.00022 0.00013 -0.00028 -0.00014 -0.00014 0.00028 -0.00022 -0.00005 -0.00012 -0.00037 0.00049 0.00042 0.00010 -0.00053 -0.00021 -0.00015 0.00037 -0.00007 -0.00019 0.00011 0.00015 -0.00008 0.00009 0.00011 -0.00018 -0.00007 0.00009 -0.00008 0.00015 0.00016 -0.00018 -0.00016 -0.00143 0.00202 0.00058 0.00055 0.00149 -0.00188 -0.00055 -0.00058 -0.00014 -0.00010 0.00128 0.00443 0.00069 0.00385 0.00104 0.00419 -0.00177 -0.00161 -0.00179 -0.00142 -0.00127 -0.00144 -0.00139 -0.00124 -0.00141 0.00129 0.00141 0.00147 0.00085 0.00097 0.00103 0.00082 0.00093 0.00100 -0.00005 -0.00003 -0.00009 -0.00013 -0.00011 -0.00017 0.00022 0.00023 0.00017 0.00001 -0.00004 0.00007 0.00002 0.00004 -0.00001 -0.00003 -0.00005 -0.00011 0.00020 0.00018 0.00012 -0.00023 -0.00025 -0.00031 0.00017 0.00011 0.00008 -0.00006 -0.00012 -0.00014 0.00037 0.00031 0.00029 0.00001 -0.00015 0.00005 -0.00010 0.00010 0.00012 0.00021 0.00023 -0.00007 -0.00004 -0.00024 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.82995 2.63761 2.59480 2.54099 2.62210 2.56521 2.55060 2.89296 2.94607 2.94606 2.92092 2.08864 2.08463 2.08921 2.08461 2.08864 2.08922 2.08937 2.08518 2.08519 2.87027 2.93325 2.93323 2.09398 2.73529 2.68637 2.67629 2.07048 2.08586 2.08774 2.08773 2.08773 2.08774 2.08586 1.86386 1.98794 2.07764 1.86119 1.88717 1.88723 1.94325 1.90537 1.92000 1.91996 2.17983 2.07580 2.02755 1.91099 1.93209 1.93766 1.89966 1.88601 1.89646 1.93211 1.91097 1.93762 1.89970 1.89645 1.88601 1.90774 1.94474 1.94472 1.89678 1.89676 1.87178 1.93683 1.93683 1.86476 1.94226 1.89012 1.89014 2.09747 1.94031 2.24541 1.84574 2.42519 2.01226 2.16242 1.91367 2.20709 2.10160 2.03927 2.14231 1.92594 1.92123 1.94631 1.89438 1.88566 1.88898 1.94630 1.92124 1.92594 1.88897 1.88566 1.89438 0.00002 -3.14156 0.00001 0.00006 3.14158 3.14157 0.00001 -0.00007 3.14159 0.00001 -3.14159 3.14155 -0.00003 -2.11059 1.03094 2.11166 -1.03000 0.00054 -3.14112 -3.08896 -0.99457 1.11327 -1.03966 1.05474 -3.12061 1.06871 -3.12009 -1.01225 0.99451 3.08895 -1.11332 -1.05476 1.03968 3.12060 3.12004 -1.06871 1.01221 -3.14157 -1.04490 1.04497 -1.04979 1.04688 3.13676 1.04977 -3.13674 -1.04686 1.08485 -2.05676 -1.08424 2.05734 -3.14131 0.00027 -1.09967 3.09300 0.99616 1.06633 -1.02418 -3.12103 -3.14123 1.05145 -1.04540 -0.99648 -3.09332 1.09934 3.12071 1.02386 -1.06666 1.04509 -1.05175 3.14091 0.00004 -3.14154 -3.14154 0.00007 -0.00003 3.14154 3.14155 -0.00007 -3.14156 0.00004 0.00005 -3.14154</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">0.000529 0.000087 0.006887 0.002211</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">-2.009490e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">4 13 6 13 6 14 11 6 7 8 9 18 19 20 21 22 23 24 25 26 11 15 16 17 12 13 14 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4973 1.3965 1.373 1.3442 1.3875 1.3573 1.3494 1.5306 1.5591 1.5591 1.5457 1.1052 1.1031 1.1055 1.1031 1.1052 1.1055 1.1055 1.1034 1.1034 1.5192 1.5521 1.5521 1.108 1.447 1.4214 1.4163 1.0956 1.1037 1.1047 1.1047 1.1047 1.1047 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 6 6 1 6 6 6 7 7 8 2 2 3 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 11 11 11 15 15 16 4 4 10 11 11 13 1 1 2 3 3 12 10 10 10 28 28 29 10 10 10 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">13 13 14 11 7 8 9 8 9 9 3 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 16 17 16 17 17 10 12 12 13 14 14 2 12 12 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">106.7537 113.8949 119.028 106.6621 108.117 108.129 111.3595 109.1464 110.0146 110.0127 124.8988 118.9414 116.1595 109.4835 110.694 111.0102 108.8428 108.068 108.6754 110.695 109.4789 111.0081 108.8488 108.6754 108.0679 109.3285 111.4273 111.4239 108.6637 108.6622 107.247 110.9599 110.9599 106.8352 111.2995 108.3038 108.3051 120.1603 111.1843 128.6554 105.7603 138.9741 115.2656 123.873 109.6395 126.4874 120.4252 116.8503 122.7245 110.3522 110.0893 111.5092 108.5311 108.0452 108.225 111.5087 110.0895 110.3522 108.2247 108.0451 108.5317</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">13 4 4 13 13 6 6 14 14 6 6 1 1 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 15 15 16 16 17 17 11 11 11 16 16 16 17 17 17 11 11 11 15 15 15 17 17 17 4 4 10 10 11 11 14 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 13 13 6 6 13 13 6 6 14 14 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">11 2 12 3 5 1 12 2 5 12 27 10 12 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 12 4 12 4 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 1 2 1 2 3 27 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-0.0081 -179.9876 0.0093 0.0857 179.8837 179.9656 -0.0307 -0.0894 180.1075 0.0321 -179.9664 180.0055 0.0038 -121.0008 58.8147 120.9494 -59.2352 -0.0284 -180.213 -176.8833 -56.8922 63.8882 -59.4864 60.5046 -178.7149 61.312 -178.697 -57.9165 56.9069 176.903 -63.8728 -60.4824 59.5137 178.7379 178.718 -61.2858 57.9384 -179.9963 -59.8665 59.8781 -60.1412 59.9886 179.7331 60.135 -179.7353 -59.9907 62.1567 -117.8412 -62.1262 117.8758 -179.9856 0.0165 -63.005 177.2191 57.0819 61.0848 -58.6912 -178.8283 -179.9659 60.2581 -59.879 -57.1037 -177.2404 62.9827 178.8065 58.6699 -61.1071 59.858 -60.2786 179.9445 0.0017 -179.9884 -180.0002 0.0097 -0.007 179.9897 179.9858 -0.0175 -179.9939 0.0045 0.0167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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 =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.0666" y3="1.9459" z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.1585"
                                 y3="1.0646"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.2258"
                                 y3="-1.3727"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="2.3612" y3="1.4402" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.2687"
                                 y3="-0.0938"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7215"
                                 y3="-0.1373"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.8151"
                                 y3="-0.8062"
                                 z3="1.2557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.8107"
                                 y3="-0.7959"
                                 z3="-1.2647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.8398"
                                 y3="1.3413"
                                 z3="0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.4181"
                                 y3="-0.7473"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2220"
                                 y3="0.1108"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8738"
                                 y3="-0.2815"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.1769"
                                 y3="0.9144"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.1259"
                                 y3="-1.4534"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.2985"
                                 y3="-0.5649"
                                 z3="1.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2971"
                                 y3="-0.5640"
                                 z3="-1.2616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.0931"
                                 y3="-1.7965"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.9102"
                                 y3="-0.7718"
                                 z3="1.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.5210"
                                 y3="-1.8617"
                                 z3="1.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.4363"
                                 y3="-0.3365"
                                 z3="2.1710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5158"
                                 y3="-1.8510"
                                 z3="-1.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.9056"
                                 y3="-0.7618"
                                 z3="-1.3003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.4291"
                                 y3="-0.3185"
                                 z3="-2.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.9362"
                                 y3="1.3332"
                                 z3="0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.5181"
                                 y3="1.8984"
                                 z3="0.8920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.5163"
                                 y3="1.9051"
                                 z3="-0.8791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.5543"
                                 y3="-2.4476"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.7173"
                                 y3="0.4462"
                                 z3="1.3113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.1296"
                                 y3="-1.2781"
                                 z3="1.2569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7103"
                                 y3="-0.7318"
                                 z3="2.1684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.7081"
                                 y3="-0.7302"
                                 z3="-2.1703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.1281"
                                 y3="-1.2772"
                                 z3="-1.2607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.7160"
                                 y3="0.4471"
                                 z3="-1.3134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O/c1-7(2)9-8-6-13-11(12(3,4)5)14-10(8)16-15-9/h6-7H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,8,9,14,10,12,11,13,6,5,3,2,4,1/E:(1,2)(3,4,5)/CRV:6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33ON2N2N2CC3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s5;s5;s5;;s4s10;s11;s1s2s12;s3s12;s10;s10;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.393274 0.000000 4.033386 2.438229 0.000000 1.389864 3.539684 4.558396 0.000000 4.791159 2.407247 2.410193 5.835146 0.000000 3.480406 1.327228 1.331139 4.376865 1.547814 0.000000 5.742850 3.482913 2.932220 6.691003 1.544217 2.530336 0.000000 5.736419 3.478309 2.935673 6.685223 1.544152 2.530373 2.520425 0.000000 4.943512 2.695541 3.768129 6.201790 1.544568 2.583304 2.485783 2.485572 0.000000 3.575315 4.922220 4.685823 2.429443 6.718657 5.175673 7.341760 7.338621 7.552442 0.000000 2.168534 3.512480 3.753412 1.336668 5.494511 3.951297 6.234059 6.230233 6.185432 1.472071 0.000000 2.235729 2.437669 2.366229 2.275217 4.146751 2.599303 4.882199 4.879615 4.985129 2.586587 1.404116 0.000000 1.362189 1.343820 2.682982 2.246694 3.590074 2.170253 4.524495 4.519715 4.039323 3.642338 2.197318 1.384141 0.000000 3.527061 2.826660 1.354107 3.656431 3.656751 2.268261 4.186212 4.187049 4.851508 3.367070 2.615408 1.390217 2.368349 0.000000 4.281778 5.832361 5.722935 3.059271 7.685834 6.164762 8.117188 8.496062 8.452296 1.547975 2.520616 3.659605 4.556258 4.447819 0.000000 4.281224 5.831902 5.722967 3.058825 7.684549 6.164580 8.497249 8.111116 8.452281 1.547855 2.520672 3.659569 4.555834 4.447961 2.520901 0.000000 4.255850 5.124646 4.339644 3.318419 6.585718 5.092477 7.091066 7.089471 7.609922 1.098383 2.096810 2.687103 3.981608 2.986971 2.134990 2.134897 0.000000 6.690697 4.370693 3.948475 7.708754 2.194300 3.496348 1.096116 2.779525 2.694365 8.427466 7.301057 5.945749 5.511668 5.242422 9.211069 9.556046 8.170945 0.000000 6.098149 3.973174 2.673531 6.866413 2.199087 2.802133 1.096038 2.776435 3.463475 7.144236 6.206215 4.842965 4.798328 3.887008 7.926337 8.323441 6.737819 1.765726 0.000000 5.495097 3.443634 3.265866 6.440534 2.191637 2.772222 1.096304 3.486439 2.770147 7.201963 6.076872 4.825946 4.396510 4.318009 7.791694 8.464040 7.034362 1.772444 1.767106 0.000000 6.091396 3.968618 2.676937 6.860035 2.199021 2.801771 2.776731 1.096090 3.463361 7.140290 6.201652 4.839700 4.793173 3.887367 8.322547 7.918283 6.735476 3.131163 2.582127 3.787400 0.000000 6.685144 4.367026 3.950865 7.703650 2.194226 3.496315 2.779262 1.096009 2.694468 8.424541 7.297648 5.943485 5.507683 5.242895 9.555406 9.204907 8.169332 2.588323 3.130219 3.793369 1.765758 0.000000 5.483721 3.435758 3.271547 6.430458 2.191559 2.772500 3.486428 1.096272 2.769617 7.196825 6.070444 4.821779 4.388274 4.319787 8.459879 7.783853 7.031997 3.793431 3.787285 4.345843 1.766981 1.772376 0.000000 6.033988 3.787237 4.592272 7.298185 2.194743 3.535063 2.720966 2.721465 1.096431 8.609461 7.261825 6.030204 5.130223 5.778408 9.511112 9.510621 8.617697 2.466463 3.721299 3.120687 3.721915 2.467394 3.121122 0.000000 4.670795 2.656333 4.092355 5.964193 2.197265 2.857293 2.745059 3.463556 1.096538 7.477145 6.077778 4.983471 3.926237 5.030607 8.203779 8.472235 7.626120 3.037223 3.780334 2.576298 4.342888 3.715912 3.785212 1.766674 0.000000 4.666745 2.653477 4.094652 5.961051 2.197383 2.858123 3.463784 2.744223 1.096535 7.476131 6.076261 4.982813 3.923724 5.031888 8.470227 8.203169 7.626078 3.715518 4.343012 3.786064 3.779553 3.036432 2.575042 1.766616 1.771114 0.000000 4.423267 3.907587 2.079463 4.287176 4.489511 3.242954 4.833231 4.835632 5.802059 3.330522 3.053954 2.189536 3.383116 1.082571 4.375718 4.376147 2.620962 5.858791 4.312058 5.009045 4.314272 5.860530 5.013447 6.666336 6.022129 6.024148 0.000000 4.158683 6.051717 6.351684 2.873759 8.111050 6.596450 8.624004 8.994741 8.702540 2.198629 2.838615 4.125464 4.748852 5.138683 1.095637 2.795870 3.064288 9.704268 8.555514 8.236073 8.937412 10.043900 8.893902 9.782076 8.372963 8.643981 5.236557 0.000000 5.336706 6.826765 6.478857 4.078326 8.574122 7.057905 8.957140 9.301610 9.427680 2.189244 3.458645 4.547838 5.560021 5.161858 1.095165 2.746969 2.449160 10.052606 8.670302 8.665843 9.033623 10.368755 9.270854 10.474349 9.219871 9.457634 4.886551 1.773742 0.000000 4.342647 5.623891 5.428667 3.352489 7.336108 5.878061 7.580910 8.267752 8.123200 2.188847 2.761461 3.598193 4.460151 4.250390 1.095581 3.483876 2.494157 8.665433 7.372450 7.157525 8.092927 9.287977 8.366913 9.149645 7.797238 8.274312 4.195465 1.770975 1.773045 0.000000 4.341871 5.623289 5.428974 3.351927 7.334024 5.877971 8.266909 7.573426 8.123391 2.188863 2.761753 3.598370 4.459618 4.250900 3.483971 1.095573 2.494210 9.286370 8.090902 8.369249 7.362012 8.657582 7.149066 9.148984 8.276786 7.797689 4.196482 3.811029 3.750541 4.338701 0.000000 5.336200 6.826292 6.478798 4.077942 8.572881 7.057659 9.302416 8.951749 9.427579 2.189119 3.458624 4.547732 5.559598 5.161898 2.747000 1.095087 2.449029 10.369126 9.034210 9.274181 8.663011 10.047007 8.659120 10.473813 9.459140 9.219452 4.886857 3.123147 2.517601 3.750513 1.772845 0.000000 4.158259 6.051426 6.351862 2.873432 8.109944 6.596434 8.997261 8.616962 8.702692 2.198648 2.838827 4.125588 4.748598 5.138952 2.795932 1.095666 3.064301 10.045732 8.939684 8.900285 8.546578 9.697257 8.226227 9.781744 8.646992 8.371687 5.237049 2.624700 3.123111 3.811059 1.770925 1.773644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3971726 0.2701506 0.2511840</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.98338 -9.97981 -9.96232 -9.94731 -9.93019 -9.91293 -9.89397 -9.89396 -9.87448 -9.87437 -9.86661 -1.10250 -0.95686 -0.86777 -0.83148 -0.78177 -0.73525 -0.72983 -0.65513 -0.62931 -0.61933 -0.61371 -0.60630 -0.59732 -0.54851 -0.51653 -0.49727 -0.48474 -0.46470 -0.45135 -0.42217 -0.40565 -0.40541 -0.40130 -0.38170 -0.37515 -0.37204 -0.36287 -0.34918 -0.33563 -0.33225 -0.32752 -0.32539 -0.31265 -0.31079 -0.30876 -0.30736 -0.28977 -0.27706 -0.27394 -0.27102 -0.25511 -0.24992 -0.23136</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.10958 -0.07164 -0.02594 0.03012 0.07438 0.07844 0.08929 0.09714 0.11141 0.11493 0.11869 0.12365 0.13155 0.13270 0.13277 0.14105 0.15605 0.16403 0.16750 0.17018 0.17194 0.17792 0.17913 0.18108 0.18518 0.19082 0.20177 0.21409 0.21425 0.21799 0.21990 0.22549 0.23718 0.24408 0.24850 0.25609 0.26942 0.27235 0.28252 0.29546 0.29605 0.30047 0.30386 0.30605 0.31787 0.32609 0.32690 0.33838 0.34380 0.35443 0.35708 0.36759 0.38391 0.39278 0.40022 0.40056 0.40902 0.42858 0.42894 0.43414 0.45120 0.46402 0.47132 0.48077 0.49378 0.50686 0.51198 0.54188 0.54817 0.55566 0.57552 0.59983 0.60976 0.61167 0.62470 0.65541 0.66161 0.69790 0.70444 0.72301 0.74400 0.77642 0.78017 0.80943 0.84364 0.87309 0.89365 0.91292 0.94744 0.95271 0.96206 0.97740 0.98903 1.01095 1.03638 1.04622 1.06851 1.07728 1.10066 1.10277 1.10583 1.12670 1.13337 1.14353 1.15653 1.16168 1.17419 1.18305 1.19385 1.23281 1.24212 1.28644 1.31444 1.33967 1.41689 1.46098 1.47401 1.52138 1.75821 22.35550 22.47924 22.52577 22.56258 22.60099 22.60822 22.61600 22.64420 22.66928 22.67218 22.71157 22.75304 31.48481 31.50742 31.55793 41.50152</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">12  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">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>
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                        <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  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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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">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4466 -3.5327 -0.0045</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8174</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.7863 -104.2830 -95.1959</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2357 0.0121 0.0015</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6354 -7.8613 1.2258 -8.2357 0.0121 0.0015</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.3496 -8.8095 0.0649 9.1540 -15.9880 -0.0680 4.7327 6.9497 -0.0153 -0.0062</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4803.2045 -779.6860 -440.4734 -32.7327 0.2216 -4.6157 0.0161 -0.0984 0.0145 -999.7198 -926.8737 -200.8738 0.0715 0.0646 5.8597</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.073896"
                                 y3="2.031043"
                                 z3="0.001493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.157445"
                                 y3="1.097947"
                                 z3="-0.000919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.248844"
                                 y3="-1.347789"
                                 z3="-0.003403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.451449"
                                 y3="1.444244"
                                 z3="0.001405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.371163"
                                 y3="-0.068668"
                                 z3="-0.001688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.840772"
                                 y3="-0.092887"
                                 z3="-0.003396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.866631"
                                 y3="-0.827524"
                                 z3="1.266943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.869646"
                                 y3="-0.819474"
                                 z3="-1.273917">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.911285"
                                 y3="1.379594"
                                 z3="0.00351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.265726"
                                 z3="-0.001188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="0.179477"
                                 y3="0.958532"
                                 z3="-0.000234">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.105493"
                                 y3="-1.437152"
                                 z3="-0.002651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.369451"
                                 y3="-0.590404"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.587072"
                                 z3="-1.281068">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="3.146701"
                                 y3="-1.844822"
                                 z3="-0.002091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.970872"
                                 y3="-0.872418"
                                 z3="1.261833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.468339"
                                 y3="-1.856017"
                                 z3="1.28634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.548896"
                                 y3="-0.307424"
                                 z3="2.189248">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.47175"
                                 y3="-1.847927"
                                 z3="-1.30059">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.973891"
                                 y3="-0.863933"
                                 z3="-1.266638">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-3.55373"
                                 y3="-0.293732"
                                 z3="-2.193646">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-5.016621"
                                 y3="1.357901"
                                 z3="0.004687">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.568062"
                                 y3="1.93462"
                                 z3="0.893243">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.570087"
                                 y3="1.94018"
                                 z3="-0.883522">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.534918"
                                 y3="-2.445132"
                                 z3="-0.003256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="4.759733"
                                 y3="0.441399"
                                 z3="1.317938">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.224574"
                                 y3="-1.28974"
                                 z3="1.290464">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.772782"
                                 y3="-0.762827"
                                 z3="2.19534">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.775762"
                                 y3="-0.757495"
                                 z3="-2.195886">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="5.226486"
                                 y3="-1.286124"
                                 z3="-1.290299">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="4.761132"
                                 y3="0.444939"
                                 z3="-1.314265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O/c1-7(2)9-8-6-13-11(12(3,4)5)14-10(8)16-15-9/h6-7H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,8,9,14,10,12,11,13,6,5,3,2,4,1/E:(1,2)(3,4,5)/CRV:6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33ON2N2N2CC3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s5;s5;s5;;s4s10;s11;s1s2s12;s3s12;s10;s10;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.418585 0.000000 4.100201 2.447444 0.000000 1.497326 3.625471 4.635476 0.000000 4.916029 2.502307 2.477981 6.015956 0.000000 3.606438 1.372963 1.387500 4.559162 1.530583 0.000000 5.846501 3.557331 2.955886 6.832324 1.559095 2.501511 0.000000 5.847284 3.557115 2.960055 6.834260 1.559090 2.501696 2.540874 0.000000 5.027566 2.768209 3.811464 6.363063 1.545712 2.540723 2.543546 2.543513 0.000000 3.743406 5.049344 4.800845 2.487712 6.930916 5.408308 7.495473 7.499433 7.745685 0.000000 2.285077 3.598435 3.834767 1.349415 5.674552 4.146200 6.364656 6.367747 6.341832 1.519170 0.000000 2.303224 2.469672 2.407340 2.307819 4.277307 2.747817 4.965866 4.969034 5.086354 2.673569 1.447020 0.000000 1.396520 1.344171 2.712789 2.323311 3.696239 2.277476 4.600731 4.602062 4.112377 3.776757 2.287230 1.421363 0.000000 3.600861 2.832268 1.357283 3.715639 3.736293 2.365375 4.214414 4.218931 4.905977 3.473948 2.681828 1.416345 2.396828 0.000000 4.401331 5.919656 5.812957 3.075352 7.863619 6.361288 8.239508 8.629403 8.607286 1.552089 2.530565 3.711778 4.647424 4.532989 0.000000 4.401279 5.919733 5.813369 3.075088 7.864394 6.361165 8.626177 8.244058 8.609086 1.552079 2.530557 3.712006 4.647516 4.533504 2.562813 0.000000 4.395323 5.213977 4.423557 3.361747 6.755536 5.286224 7.199456 7.204027 7.759643 1.108030 2.123825 2.744815 4.082060 3.068410 2.171845 2.171854 0.000000 6.823325 4.474271 3.959834 7.876957 2.191248 3.464967 1.105165 2.765054 2.788845 8.585336 7.444561 6.037321 5.609927 5.261875 9.344600 9.686114 8.272730 0.000000 6.114898 3.965245 2.616848 6.898310 2.205239 2.724155 1.103092 2.791126 3.508709 7.184434 6.227084 4.825261 4.783672 3.822202 7.939317 8.346204 6.739357 1.796016 0.000000 5.623602 3.534251 3.343698 6.622623 2.211062 2.787723 1.105489 3.515478 2.784745 7.417611 6.259456 4.960512 4.505245 4.408545 7.975203 8.651482 7.210865 1.789227 1.794400 0.000000 6.115940 3.965265 2.621858 6.900570 2.205226 2.724512 2.790946 1.103063 3.508670 7.188954 6.230611 4.828873 4.785248 3.827538 8.350703 7.943610 6.744628 3.124899 2.586945 3.815503 0.000000 6.823839 4.473956 3.963062 7.878534 2.191183 3.465073 2.765210 1.105164 2.788516 8.588817 7.447176 6.039921 5.610915 5.265586 9.688504 9.349136 8.276790 2.528487 3.125479 3.779347 1.796058 0.000000 5.624779 3.533696 3.349731 6.625782 2.211032 2.787787 3.515468 1.105491 2.784845 7.424145 6.264540 4.965646 4.507333 4.415629 8.656970 7.982624 7.218349 3.779352 3.815538 4.382918 1.794378 1.789227 0.000000 6.127604 3.867926 4.638639 7.468570 2.177768 3.491542 2.773419 2.773327 1.105549 8.806434 7.424187 6.136903 5.211426 5.835104 9.670839 9.672952 8.769111 2.560631 3.790658 3.114455 3.790476 2.560203 3.114581 0.000000 4.727821 2.703816 4.117882 6.104945 2.202915 2.810387 2.803254 3.517466 1.103394 7.651146 6.212513 5.061564 3.974305 5.066210 8.338513 8.609144 7.757180 3.159619 3.812269 2.589740 4.373767 3.804384 3.807183 1.794564 0.000000 4.728434 2.703552 4.119893 6.106386 2.202878 2.810429 3.517474 2.803183 1.103403 7.653767 6.214641 5.063650 3.975307 5.068748 8.609791 8.343142 7.760052 3.804661 4.373759 3.807109 3.812266 3.159192 2.589798 1.794554 1.776775 0.000000 4.508511 3.926513 2.094270 4.335939 4.572204 3.343196 4.858363 4.863900 5.864921 3.408247 3.100425 2.210039 3.422174 1.095641 4.449144 4.449914 2.679886 5.864094 4.246902 5.104351 4.253600 5.868842 5.113059 6.729243 6.067980 6.070988 0.000000 4.224381 6.097822 6.407038 2.840270 8.253063 6.752634 8.719342 9.098006 8.820119 2.195183 2.810349 4.138271 4.794137 5.189880 1.103743 2.821984 3.093728 9.819060 8.542850 8.387683 8.936163 10.155165 9.054574 9.906650 8.471260 8.745209 5.284570 0.000000 5.469660 6.935335 6.601712 4.102020 8.777663 7.281871 9.102978 9.460552 9.604453 2.192542 3.486351 4.626559 5.672180 5.281937 1.104709 2.799085 2.509256 10.204023 8.711338 8.873924 9.091269 10.522774 9.496824 10.655764 9.373619 9.617934 5.000152 1.792672 0.000000 4.461240 5.709042 5.513019 3.380893 7.506313 6.065909 7.695891 8.393191 8.272785 2.210592 2.781543 3.649043 4.549226 4.328382 1.104719 3.531901 2.528121 8.794027 7.379375 7.335829 8.116786 9.407434 8.553422 9.303228 7.928409 8.408529 4.260017 1.787195 1.790011 0.000000 4.461446 5.709384 5.513809 3.380762 7.507830 6.065820 8.390605 7.701048 8.276182 2.210577 2.781694 3.649565 4.549604 4.329328 3.531896 1.104718 2.527990 9.405988 8.112314 8.548834 7.383564 8.799503 7.344149 9.307170 8.409634 7.934813 4.261316 3.840899 3.812738 4.391230 0.000000 5.469582 6.935478 6.602257 4.101736 8.778512 7.281900 9.456985 9.108109 9.606188 2.192538 3.486356 4.626838 5.672305 5.282557 2.798916 1.104712 2.509408 10.520011 9.086464 9.490649 8.716366 10.209138 8.882177 10.657819 9.616918 9.378390 5.001059 3.163083 2.580765 3.812712 1.790010 0.000000 4.224057 6.097610 6.407187 2.839760 8.253537 6.752242 9.095059 8.722999 8.821618 2.195175 2.810161 4.138258 4.793957 5.190142 2.822163 1.103743 3.093734 10.153010 8.932063 9.049708 8.546214 9.822734 8.393800 9.908461 8.744582 8.475288 5.285087 2.632206 3.163621 3.840946 1.787193 1.792682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3496446 0.2596034 0.2411113</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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7638 LenP2D= 25199.</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= 194 RedAO= T EigKep= 1.02D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33.</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">-705.606509365395</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.660863583312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054354217917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.883981820038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223118236726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.845589326556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038392493483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.948869219038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103279892482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.952691753751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003822534713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953240265710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000548511959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953329742615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089476905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953336826169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007083554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324122168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012704001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953323956126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324376893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000420767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324462428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324487088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324488879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324488929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324488929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.953324488922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-705.953324489</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.037394064868e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.856406132166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339912310742e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.69142036e-01 -1.38987555e+00 -1.78456495e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032445664 0.048614451 0.000009017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033480065 0.022169190 0.000026197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029788197 -0.031197000 0.000010360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033578962 -0.005883722 -0.000005268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014689295 0.003495055 0.000204925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.098993268 0.011711387 -0.000250706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004740030 -0.007355203 0.003240118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004927215 -0.007408582 -0.003330340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007420601 0.003920211 0.000007802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027663042 -0.015814547 0.000039825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032547093 -0.007118163 -0.000066117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004687079 -0.013702651 -0.000011360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020258260 0.020459204 0.000063420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006287751 -0.017454019 0.000041210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004647324 0.002033350 0.002123779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004643905 0.002096086 -0.002170630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653873 -0.005656557 0.000003854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005650030 0.002286471 -0.001729385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002960456 -0.005371107 -0.000894353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001517997 0.003794432 0.005456810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002927458 -0.005376761 0.000875531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005712213 0.002269505 0.001740265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001535929 0.003871564 -0.005436002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005842711 -0.004550101 -0.000015023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002926238 0.003298487 0.003163666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002940827 0.003309727 -0.003114284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005161619 -0.007021788 -0.000005425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001026123 0.005443582 -0.000857542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003972140 -0.004410645 -0.001067523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002489192 -0.000719877 0.006368930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002517595 -0.000712540 -0.006365009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004015591 -0.004448811 0.001072786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014418 0.005429373 0.000870470</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.098993268</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015161749</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">-705.978441248005</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503244097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061996092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978502333004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000911093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503608152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001275147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503675691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503691459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503693361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503693520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503693549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978503693535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-705.978503694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.025789967773e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.815630422488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320392891482e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   939524096 MDV=   760492175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492175 LenY=   760454098</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=  18915 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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1523.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-17T02:24:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13268 0.85886 0.98381 0.92074 0.92244 1.15933 1.24513 0.17605 0.34198 0.44444 1.15974 0.83024 0.88855 0.74962 0.96690 1.10913 0.85926 -0.07665 0.18010 0.27581 1.15977 0.83025 0.88917 0.74422 1.00131 1.08132 0.84057 0.00958 0.16675 0.29248 1.16044 0.82947 0.94559 0.86782 0.79792 0.99026 0.90609 0.13753 0.12355 0.28532 1.17438 0.81392 0.72796 0.51415 0.82879 0.88236 0.85920 0.06593 -0.06684 -0.01225 1.17456 0.81389 0.78247 0.41128 0.94214 0.82823 0.72287 -0.03438 0.18344 0.24337 1.17427 0.81427 0.72556 0.70577 0.91291 0.91554 0.87054 0.21752 0.21892 0.15803 1.17427 0.81427 0.72557 0.70567 0.91279 0.91589 0.87032 0.21753 0.21938 0.15761 1.17425 0.81423 0.72592 0.70420 0.90967 0.86653 0.92960 0.19869 0.12815 0.25025 1.17431 0.81409 0.72327 0.60913 0.85268 0.89591 0.87462 0.06214 0.16306 0.02648 1.17443 0.81375 0.77255 0.40599 0.92743 0.86482 0.76813 -0.11122 -0.06688 0.23173 1.17423 0.81391 0.75088 0.45231 0.90526 0.92269 0.83173 -0.09030 -0.03771 0.25565 1.17435 0.81390 0.78112 0.29975 0.89444 0.84730 0.81015 -0.00704 0.15592 0.18627 1.17443 0.81397 0.76693 0.54203 0.87929 0.96940 0.72728 0.14473 0.18224 0.19252 1.17426 0.81433 0.72665 0.69537 0.89754 0.93410 0.87110 0.19759 0.22350 0.14917 1.17426 0.81433 0.72665 0.69539 0.89744 0.93406 0.87126 0.19745 0.22339 0.14941 0.51637 0.26859 0.51082 0.27301 0.50898 0.24659 0.51097 0.27257 0.50902 0.24676 0.51081 0.27290 0.51097 0.27247 0.51132 0.28717 0.50991 0.26516 0.50990 0.26507 0.51497 0.22503 0.50835 0.25300 0.51072 0.26886 0.51046 0.26769 0.51046 0.26769 0.51071 0.26887 0.50835 0.25299</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.185450 0.057309 -0.015420 -0.043994 0.212396 -0.067875 -0.713340 -0.713306 -0.701489 -0.195687 0.219274 0.021336 0.043858 -0.392817 -0.683626 -0.683645 0.215047 0.216174 0.244429 0.216454 0.244214 0.216289 0.216561 0.201506 0.224932 0.225031 0.259994 0.238646 0.220427 0.221843 0.221848 0.220418 0.238659</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.37445332e-01 -1.48852528e+00 -1.06635338e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1119 -3.7835 -0.0027</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.4809 -105.1921 -95.4549</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.8100 -0.0069 -0.0108</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2284 -9.4828 0.2544 -8.8100 -0.0069 -0.0108</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.3816 -13.0726 0.2542 7.6034 -19.1940 0.0508 4.4605 5.7718 0.0575 0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4955.0577 -813.3615 -445.4246 -28.5358 -0.6712 -0.1938 -0.1576 -0.7215 -0.1553 -1038.3430 -957.2081 -207.0310 -0.1031 -0.2356 6.4055</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">-705.9785037</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.686E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.818E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.8610961,-7.0502492,0.189153,-6.5500051,-0.0051496,-0.0080609</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4374453 -1.4885253 -0.0010664</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.07389591"
                        y3="2.03104335"
                        z3="0.00149294">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000331967 -0.000541297 -0.000005937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000160920 0.000188286 -0.000110905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035191 -0.000083604 -0.000163026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009411 0.000468596 0.000010771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000259376 -0.000103155 -0.000061286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000285592 -0.000098041 0.000394321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000066938 0.000047385 -0.000108766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000089310 0.000075114 0.000107965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000052151 0.000060300 -0.000033297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000214913 0.000100862 -0.000001199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000602885 -0.000449817 0.000009006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000478097 -0.000298028 0.000005434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000638296 0.000820456 -0.000028842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000274141 -0.000020974 -0.000026624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000041735 0.000004813 0.000040098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000044878 0.000002235 -0.000041317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004451 -0.000046800 -0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000074328 0.000018901 0.000014423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017746 -0.000017903 0.000014675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011806 0.000005284 0.000062425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000020184 -0.000054110 -0.000017917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000071111 -0.000003485 -0.000021689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009993 0.000006419 -0.000059040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000068586 -0.000059738 0.000001305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000036320 0.000008305 0.000016233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000031517 0.000013123 -0.000007907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000024466 -0.000036871 0.000012441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007349 0.000041558 -0.000007075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000033997 -0.000050577 -0.000020683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000021694 0.000005045 0.000042188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021856 0.000006038 -0.000042317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000033349 -0.000049449 0.000020111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006320 0.000041128 0.000007198</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.15744453"
                        y3="1.09794663"
                        z3="-0.00091853"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.24884404"
                        y3="-1.3477887"
                        z3="-0.00340319"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.45144899"
                        y3="1.44424437"
                        z3="0.00140493"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.37116277"
                        y3="-0.06866829"
                        z3="-0.00168833"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.84077232"
                        y3="-0.09288692"
                        z3="-0.00339614"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86663094"
                        y3="-0.82752416"
                        z3="1.26694302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.86964638"
                        y3="-0.81947431"
                        z3="-1.2739168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.91128526"
                        y3="1.37959441"
                        z3="0.00351033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.52086115"
                        y3="-0.8018779"
                        z3="-0.00050294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3007841"
                        y3="0.10326789"
                        z3="-0.0001283"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.90160277"
                        y3="-0.26572599"
                        z3="-0.00118809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.17947705"
                        y3="0.9585318"
                        z3="-0.00023375"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.10549342"
                        y3="-1.43715245"
                        z3="-0.00265126"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.36945106"
                        y3="-0.5904043"
                        z3="1.28174281"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.37113262"
                        y3="-0.58707197"
                        z3="-1.28106761"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.14670103"
                        y3="-1.8448217"
                        z3="-0.00209072"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.9708715"
                        y3="-0.87241805"
                        z3="1.26183268"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.46833893"
                        y3="-1.85601737"
                        z3="1.28634046"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.54889571"
                        y3="-0.30742383"
                        z3="2.18924751"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.47174991"
                        y3="-1.84792679"
                        z3="-1.30058984"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.97389144"
                        y3="-0.86393302"
                        z3="-1.26663801"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.55372969"
                        y3="-0.29373203"
                        z3="-2.19364609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.01662127"
                        y3="1.35790138"
                        z3="0.00468684"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.56806207"
                        y3="1.93461952"
                        z3="0.893243"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.57008748"
                        y3="1.94017989"
                        z3="-0.88352174"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53491768"
                        y3="-2.44513228"
                        z3="-0.00325631"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.75973326"
                        y3="0.44139866"
                        z3="1.31793824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.2245738"
                        y3="-1.2897404"
                        z3="1.29046353"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.77278177"
                        y3="-0.76282657"
                        z3="2.19534046"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.77576173"
                        y3="-0.75749549"
                        z3="-2.19588578"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.22648574"
                        y3="-1.28612418"
                        z3="-1.29029852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.76113219"
                        y3="0.44493878"
                        z3="-1.3142648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.14789999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N3O/c1-7(2)9-8-6-13-11(12(3,4)5)14-10(8)16-15-9/h6-7H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,8,9,14,10,12,11,13,6,5,3,2,4,1/E:(1,2)(3,4,5)/CRV:6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33ON2N2N2CC3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s5;s5;s5;;s4s10;s11;s1s2s12;s3s12;s10;s10;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049721</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N3O)]</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="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.0739"
                        y3="2.03104"
                        z3="0.00149"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.15745"
                        y3="1.09795"
                        z3="-0.00092"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.24884"
                        y3="-1.34779"
                        z3="-0.0034"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.45145"
                        y3="1.44424"
                        z3="0.00141"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.37116"
                        y3="-0.06867"
                        z3="-0.00169"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.84077"
                        y3="-0.09289"
                        z3="-0.0034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86663"
                        y3="-0.82752"
                        z3="1.26694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.86965"
                        y3="-0.81947"
                        z3="-1.27392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.91129"
                        y3="1.37959"
                        z3="0.00351"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.52086"
                        y3="-0.80188"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30078"
                        y3="0.10327"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9016"
                        y3="-0.26573"
                        z3="-0.00119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.17948"
                        y3="0.95853"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.10549"
                        y3="-1.43715"
                        z3="-0.00265"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.36945"
                        y3="-0.5904"
                        z3="1.28174"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.37113"
                        y3="-0.58707"
                        z3="-1.28107"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.1467"
                        y3="-1.84482"
                        z3="-0.00209"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.97087"
                        y3="-0.87242"
                        z3="1.26183"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.46834"
                        y3="-1.85602"
                        z3="1.28634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5489"
                        y3="-0.30742"
                        z3="2.18925"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.47175"
                        y3="-1.84793"
                        z3="-1.30059"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.97389"
                        y3="-0.86393"
                        z3="-1.26664"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.55373"
                        y3="-0.29373"
                        z3="-2.19365"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.01662"
                        y3="1.3579"
                        z3="0.00469"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.56806"
                        y3="1.93462"
                        z3="0.89324"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.57009"
                        y3="1.94018"
                        z3="-0.88352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53492"
                        y3="-2.44513"
                        z3="-0.00326"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.75973"
                        y3="0.4414"
                        z3="1.31794"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.22457"
                        y3="-1.28974"
                        z3="1.29046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.77278"
                        y3="-0.76283"
                        z3="2.19534"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.77576"
                        y3="-0.7575"
                        z3="-2.19589"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.22649"
                        y3="-1.28612"
                        z3="-1.2903"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.76113"
                        y3="0.44494"
                        z3="-1.31427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.14789999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N3O/c1-7(2)9-8-6-13-11(12(3,4)5)14-10(8)16-15-9/h6-7H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,8,9,14,10,12,11,13,6,5,3,2,4,1/E:(1,2)(3,4,5)/CRV:6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33ON2N2N2CC3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s5;s5;s5;;s4s10;s11;s1s2s12;s3s12;s10;s10;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19326.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=000049721-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000049721</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000827 0.000181 0.007005 0.002762</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.041805e-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">1086.6800408010</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.073896"
                                 y3="2.031043"
                                 z3="0.001493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.157445"
                                 y3="1.097947"
                                 z3="-0.000919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.248844"
                                 y3="-1.347789"
                                 z3="-0.003403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.451449"
                                 y3="1.444244"
                                 z3="0.001405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.371163"
                                 y3="-0.068668"
                                 z3="-0.001688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.840772"
                                 y3="-0.092887"
                                 z3="-0.003396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.866631"
                                 y3="-0.827524"
                                 z3="1.266943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.869646"
                                 y3="-0.819474"
                                 z3="-1.273917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.911285"
                                 y3="1.379594"
                                 z3="0.00351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.520861"
                                 y3="-0.801878"
                                 z3="-0.000503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.300784"
                                 y3="0.103268"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.901603"
                                 y3="-0.265726"
                                 z3="-0.001188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.179477"
                                 y3="0.958532"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.105493"
                                 y3="-1.437152"
                                 z3="-0.002651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.369451"
                                 y3="-0.590404"
                                 z3="1.281743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.371133"
                                 y3="-0.587072"
                                 z3="-1.281068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.146701"
                                 y3="-1.844822"
                                 z3="-0.002091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.970872"
                                 y3="-0.872418"
                                 z3="1.261833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.468339"
                                 y3="-1.856017"
                                 z3="1.28634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.548896"
                                 y3="-0.307424"
                                 z3="2.189248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.47175"
                                 y3="-1.847927"
                                 z3="-1.30059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.973891"
                                 y3="-0.863933"
                                 z3="-1.266638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.55373"
                                 y3="-0.293732"
                                 z3="-2.193646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.016621"
                                 y3="1.357901"
                                 z3="0.004687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.568062"
                                 y3="1.93462"
                                 z3="0.893243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.570087"
                                 y3="1.94018"
                                 z3="-0.883522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.534918"
                                 y3="-2.445132"
                                 z3="-0.003256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.759733"
                                 y3="0.441399"
                                 z3="1.317938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.224574"
                                 y3="-1.28974"
                                 z3="1.290464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.772782"
                                 y3="-0.762827"
                                 z3="2.19534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.775762"
                                 y3="-0.757495"
                                 z3="-2.195886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.226486"
                                 y3="-1.286124"
                                 z3="-1.290299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.761132"
                                 y3="0.444939"
                                 z3="-1.314265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O/c1-7(2)9-8-6-13-11(12(3,4)5)14-10(8)16-15-9/h6-7H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,8,9,14,10,12,11,13,6,5,3,2,4,1/E:(1,2)(3,4,5)/CRV:6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33ON2N2N2CC3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s5;s5;s5;;s4s10;s11;s1s2s12;s3s12;s10;s10;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.418586 0.000000 4.100201 2.447444 0.000000 1.497326 3.625471 4.635476 0.000000 4.916029 2.502307 2.477981 6.015956 0.000000 3.606438 1.372963 1.387501 4.559162 1.530584 0.000000 5.846501 3.557331 2.955886 6.832324 1.559094 2.501511 0.000000 5.847284 3.557114 2.960055 6.834260 1.559090 2.501696 2.540875 0.000000 5.027566 2.768209 3.811464 6.363063 1.545711 2.540723 2.543546 2.543512 0.000000 3.743405 5.049345 4.800845 2.487712 6.930916 5.408307 7.495473 7.499432 7.745685 0.000000 2.285076 3.598435 3.834767 1.349414 5.674553 4.146200 6.364656 6.367747 6.341831 1.519170 0.000000 2.303224 2.469673 2.407340 2.307819 4.277308 2.747817 4.965866 4.969033 5.086353 2.673569 1.447019 0.000000 1.396520 1.344172 2.712790 2.323311 3.696239 2.277476 4.600731 4.602062 4.112377 3.776757 2.287230 1.421364 0.000000 3.600861 2.832268 1.357282 3.715638 3.736293 2.365374 4.214414 4.218930 4.905976 3.473948 2.681828 1.416345 2.396827 0.000000 4.401330 5.919656 5.812957 3.075352 7.863619 6.361287 8.239508 8.629403 8.607285 1.552089 2.530565 3.711778 4.647424 4.532989 0.000000 4.401279 5.919734 5.813369 3.075088 7.864395 6.361166 8.626177 8.244058 8.609086 1.552080 2.530558 3.712007 4.647516 4.533505 2.562814 0.000000 4.395323 5.213978 4.423557 3.361747 6.755537 5.286224 7.199456 7.204027 7.759643 1.108030 2.123825 2.744815 4.082060 3.068410 2.171845 2.171854 0.000000 6.823325 4.474272 3.959835 7.876957 2.191248 3.464967 1.105165 2.765055 2.788846 8.585336 7.444561 6.037322 5.609927 5.261875 9.344601 9.686115 8.272730 0.000000 6.114897 3.965245 2.616847 6.898309 2.205238 2.724155 1.103091 2.791126 3.508708 7.184434 6.227084 4.825261 4.783672 3.822201 7.939317 8.346204 6.739357 1.796016 0.000000 5.623603 3.534252 3.343698 6.622623 2.211062 2.787723 1.105489 3.515478 2.784745 7.417611 6.259456 4.960513 4.505246 4.408545 7.975203 8.651483 7.210865 1.789227 1.794400 0.000000 6.115940 3.965265 2.621859 6.900570 2.205227 2.724512 2.790946 1.103063 3.508669 7.188954 6.230611 4.828874 4.785248 3.827538 8.350703 7.943611 6.744628 3.124899 2.586945 3.815504 0.000000 6.823838 4.473955 3.963061 7.878533 2.191183 3.465072 2.765209 1.105164 2.788516 8.588816 7.447175 6.039921 5.610914 5.265585 9.688504 9.349135 8.276789 2.528487 3.125478 3.779347 1.796058 0.000000 5.624779 3.533696 3.349731 6.625782 2.211032 2.787787 3.515468 1.105490 2.784845 7.424145 6.264540 4.965647 4.507334 4.415629 8.656971 7.982625 7.218349 3.779352 3.815538 4.382918 1.794378 1.789226 0.000000 6.127604 3.867925 4.638639 7.468570 2.177768 3.491542 2.773418 2.773327 1.105549 8.806434 7.424186 6.136903 5.211425 5.835103 9.670838 9.672953 8.769111 2.560631 3.790657 3.114455 3.790476 2.560203 3.114580 0.000000 4.727821 2.703816 4.117882 6.104945 2.202915 2.810387 2.803254 3.517466 1.103395 7.651146 6.212513 5.061564 3.974305 5.066210 8.338513 8.609145 7.757180 3.159620 3.812270 2.589741 4.373767 3.804384 3.807183 1.794564 0.000000 4.728434 2.703551 4.119893 6.106386 2.202878 2.810429 3.517474 2.803183 1.103403 7.653767 6.214641 5.063649 3.975306 5.068747 8.609790 8.343142 7.760052 3.804662 4.373759 3.807110 3.812266 3.159192 2.589798 1.794554 1.776775 0.000000 4.508510 3.926513 2.094270 4.335938 4.572204 3.343196 4.858363 4.863900 5.864921 3.408247 3.100425 2.210039 3.422174 1.095641 4.449144 4.449914 2.679885 5.864094 4.246903 5.104352 4.253601 5.868842 5.113059 6.729243 6.067980 6.070988 0.000000 4.224380 6.097822 6.407038 2.840270 8.253063 6.752633 8.719342 9.098005 8.820118 2.195183 2.810349 4.138271 4.794137 5.189880 1.103743 2.821984 3.093728 9.819060 8.542850 8.387683 8.936163 10.155164 9.054574 9.906649 8.471260 8.745209 5.284570 0.000000 5.469659 6.935336 6.601712 4.102019 8.777663 7.281871 9.102978 9.460552 9.604453 2.192543 3.486352 4.626559 5.672181 5.281938 1.104709 2.799086 2.509257 10.204024 8.711339 8.873924 9.091270 10.522774 9.496824 10.655764 9.373619 9.617934 5.000152 1.792672 0.000000 4.461240 5.709043 5.513019 3.380892 7.506313 6.065909 7.695891 8.393191 8.272785 2.210592 2.781542 3.649043 4.549227 4.328382 1.104719 3.531901 2.528121 8.794028 7.379375 7.335830 8.116786 9.407433 8.553422 9.303228 7.928409 8.408529 4.260016 1.787195 1.790011 0.000000 4.461446 5.709385 5.513809 3.380761 7.507831 6.065820 8.390605 7.701047 8.276182 2.210577 2.781695 3.649565 4.549605 4.329329 3.531896 1.104718 2.527990 9.405989 8.112315 8.548835 7.383565 8.799503 7.344150 9.307170 8.409634 7.934812 4.261316 3.840899 3.812739 4.391230 0.000000 5.469582 6.935479 6.602257 4.101736 8.778513 7.281900 9.456986 9.108109 9.606188 2.192538 3.486357 4.626838 5.672305 5.282558 2.798917 1.104712 2.509408 10.520011 9.086464 9.490650 8.716366 10.209138 8.882177 10.657819 9.616919 9.378390 5.001059 3.163083 2.580766 3.812712 1.790010 0.000000 4.224057 6.097610 6.407187 2.839759 8.253537 6.752242 9.095059 8.722998 8.821617 2.195175 2.810161 4.138258 4.793956 5.190142 2.822163 1.103743 3.093735 10.153010 8.932062 9.049708 8.546214 9.822733 8.393800 9.908460 8.744582 8.475287 5.285087 2.632206 3.163622 3.840945 1.787193 1.792682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.066406"
                                 y3="2.063922"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.15092"
                                 y3="1.097992"
                                 z3="0.000717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.206211"
                                 y3="-1.348828"
                                 z3="0.001119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.45247"
                                 y3="1.497519"
                                 z3="-0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.347178"
                                 y3="-0.10117"
                                 z3="-0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.816597"
                                 y3="-0.1028"
                                 z3="0.001993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.831035"
                                 y3="-0.866185"
                                 z3="-1.269558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.834883"
                                 y3="-0.860326"
                                 z3="1.271306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.908616"
                                 y3="1.338966"
                                 z3="-0.004285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.554917"
                                 y3="-0.732575"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.321613"
                                 y3="0.154465"
                                 z3="0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.928031"
                                 y3="-0.235141"
                                 z3="0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.187914"
                                 y3="0.978325"
                                 z3="0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.149297"
                                 y3="-1.418191"
                                 z3="0.00069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.400654"
                                 y3="-0.507516"
                                 z3="-1.281739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.401566"
                                 y3="-0.506324"
                                 z3="1.281074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.196191"
                                 y3="-1.780928"
                                 z3="0.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.934494"
                                 y3="-0.927377"
                                 z3="-1.264811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4176"
                                 y3="-1.88867"
                                 z3="-1.289702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.520751"
                                 y3="-0.340673"
                                 z3="-2.191333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.421858"
                                 y3="-1.882816"
                                 z3="1.297232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.938349"
                                 y3="-0.921072"
                                 z3="1.263666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.52702"
                                 y3="-0.330755"
                                 z3="2.19157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.013511"
                                 y3="1.300962"
                                 z3="-0.005805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.573372"
                                 y3="1.899748"
                                 z3="-0.89345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.575979"
                                 y3="1.903778"
                                 z3="0.883318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.593553"
                                 y3="-2.419723"
                                 z3="0.000574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.775675"
                                 y3="0.529965"
                                 z3="-1.316953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.266009"
                                 y3="-1.194147"
                                 z3="-1.290796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.806852"
                                 y3="-0.687955"
                                 z3="-2.195656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.808518"
                                 y3="-0.686288"
                                 z3="2.195574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.267141"
                                 y3="-1.192682"
                                 z3="1.289969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.77628"
                                 y3="0.531303"
                                 z3="1.315253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O/c1-7(2)9-8-6-13-11(12(3,4)5)14-10(8)16-15-9/h6-7H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,7,8,9,14,10,12,11,13,6,5,3,2,4,1/E:(1,2)(3,4,5)/CRV:6.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:33ON2N2N2CC3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s5;s5;s5;;s4s10;s11;s1s2s12;s3s12;s10;s10;s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3496446 0.2596034 0.2411113</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= 8515 NPrTT= 43165 LenC2= 7638 LenP2D= 25199.</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= 194 RedAO= T EigKep= 1.02D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33.</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">-705.656978806058</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.710837306372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053858500314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.905332584827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194495278455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.731530450263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.173802134564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.679719523127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.948189072864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.957311898538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.277592375411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.977342448384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020030549846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978385558685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001043110301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978602061407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216502722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978609986762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007925355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978612861983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002875221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501647451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111214531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501759064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501840591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501906475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501919814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501920055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501920242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501920278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.978501920264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-705.978501920</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.025790115355e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.815630446948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320392892691e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739586.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134176 IEndB=      134176 NGot=   939524096 MDV=   760491851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491851 LenY=   760453774</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=  18915 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523568 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=182615158.</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= 18915 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 3.54D+02 9.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.81D+02 2.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 8.24D-01 8.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 2.03D-04 1.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 2.85D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 2.02D-12 2.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 7.26D-16 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 466 with 102 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 155.45 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">222.151 -4.976 138.674 0.016 -0.004 105.536</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">362.057 -31.764 318.536 0.075 -0.045 163.108</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">PT1893.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-17T02:32:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.85423 -14.07084 -14.02921 -14.02242 -10.01533 -9.99242 -9.97911 -9.97161 -9.95141 -9.93988 -9.92485 -9.89910 -9.89909 -9.88298 -9.88293 -9.87512 -1.04588 -0.92935 -0.84929 -0.82161 -0.76656 -0.73167 -0.72509 -0.63506 -0.62991 -0.61632 -0.61519 -0.60084 -0.58825 -0.53325 -0.51055 -0.49135 -0.47841 -0.44767 -0.43969 -0.41865 -0.40742 -0.40139 -0.39569 -0.37890 -0.37872 -0.36461 -0.35404 -0.35072 -0.33448 -0.33373 -0.32515 -0.32373 -0.31402 -0.31348 -0.30929 -0.30804 -0.29033 -0.28817 -0.27693 -0.26583 -0.25754 -0.24944 -0.21821</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.10805 -0.07600 -0.03414 -0.02227 0.06664 0.07238 0.08438 0.09040 0.10433 0.10711 0.11550 0.11811 0.12374 0.12699 0.12763 0.13297 0.15179 0.15602 0.16269 0.16523 0.16572 0.17447 0.17483 0.17584 0.17674 0.17837 0.19513 0.20096 0.20589 0.21117 0.21297 0.22390 0.22448 0.23448 0.24443 0.24641 0.26097 0.27244 0.27274 0.28809 0.29175 0.29237 0.30047 0.30831 0.31535 0.32341 0.32670 0.32949 0.33928 0.34681 0.35561 0.36270 0.37808 0.38666 0.39019 0.39399 0.40101 0.40606 0.40764 0.43215 0.43538 0.44448 0.46204 0.47689 0.47711 0.49571 0.49864 0.52763 0.53886 0.55076 0.55618 0.59292 0.60275 0.60511 0.61454 0.64537 0.65040 0.69589 0.70437 0.72207 0.73736 0.76831 0.77590 0.80513 0.83724 0.86834 0.88592 0.90903 0.93916 0.94170 0.95360 0.97153 0.99035 1.00845 1.03227 1.04347 1.05982 1.07524 1.08954 1.09047 1.09518 1.11893 1.12564 1.13768 1.15148 1.15376 1.16471 1.17432 1.18564 1.21780 1.23193 1.26884 1.29710 1.33091 1.39751 1.44713 1.45476 1.51117 1.74296 22.34918 22.45667 22.52072 22.55170 22.59323 22.59418 22.60826 22.63271 22.65437 22.65584 22.69566 22.71985 31.47976 31.50153 31.55480 41.49719</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.185443 0.057325 -0.015414 -0.044007 0.212383 -0.067906 -0.713333 -0.713300 -0.701483 -0.195712 0.219301 0.021335 0.043842 -0.392820 -0.683605 -0.683623 0.215052 0.216174 0.244430 0.216453 0.244215 0.216289 0.216560 0.201511 0.224932 0.225031 0.260002 0.238640 0.220423 0.221838 0.221843 0.220415 0.238654</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.185443 0.057325 -0.015414 -0.044007 0.212383 -0.067906 -0.036277 -0.036236 -0.050010 0.019340 0.219301 0.021335 0.043842 -0.132819 -0.002703 -0.002711</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.59320971e-01 -1.48188679e+00 -5.52715734e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22150997e+02 -4.97617885e+00 1.38673617e+02 1.63351803e-02 -3.77683737e-03 1.05536465e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-26.6691 -13.2042 -7.4246 -3.0415 -0.0005 -0.0005 0.0004 28.8265 53.0207</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">-26.6654 28.7743 52.9879 107.2481 128.1792 190.5017 193.2005 208.2383 216.2349 227.0620 227.7682 254.5682 262.2657 269.0617 294.2153 326.0896 330.9647 382.8707 387.3587 412.0953 440.1236 459.9487 516.2389 546.3573 565.4478 631.9859 655.4243 732.3780 742.3881 753.2900 778.4513 822.0319 822.6214 875.0080 889.1459 923.7889 926.7645 935.4601 939.8102 949.3457 959.4301 1020.4000 1021.7931 1024.7176 1090.0382 1114.7270 1139.1899 1169.3079 1200.5540 1205.7250 1211.6118 1253.9918 1268.4978 1297.9147 1303.6765 1349.0726 1355.1426 1364.1986 1374.8933 1380.1727 1392.0665 1402.6249 1416.1117 1434.4308 1451.7766 1463.8870 1465.0973 1469.5543 1470.4702 1474.3144 1476.0317 1478.8547 1490.6891 1500.4807 1533.5251 1564.9499 2979.2542 2981.0438 2986.8477 2987.7533 2990.4226 2993.1374 3074.1624 3077.5901 3083.1505 3086.8647 3087.2926 3093.3875 3093.4424 3098.8428 3098.9436 3099.3336 3132.4310</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">2.9486 3.2571 3.8519 3.4836 3.7309 3.1065 1.6055 2.3405 1.1158 2.1759 2.1072 1.3175 1.0507 1.1271 2.8252 2.6336 3.1819 3.1950 2.8172 6.6284 3.0456 3.5664 4.4046 4.4700 5.2660 3.8121 8.7151 6.9962 7.8639 10.2099 6.8131 3.6023 8.4130 2.9291 4.1126 1.1548 1.7543 1.5931 1.4860 1.2052 1.4907 1.4124 1.9052 2.4014 1.6493 2.5890 2.9113 2.3352 2.8482 3.5477 3.2528 5.1819 3.4709 1.3269 3.1874 1.9789 2.2568 1.1803 1.2928 1.1862 1.5544 1.3290 2.4273 4.1816 1.0499 1.0533 1.0440 1.0471 1.0485 1.0508 1.0564 1.0494 1.0923 1.1017 9.4524 7.5195 1.0343 1.0349 1.0348 1.0391 1.0360 1.0802 1.1007 1.0998 1.1007 1.1000 1.0994 1.1009 1.1013 1.0995 1.0997 1.1003 1.0933</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0012 0.0016 0.0064 0.0236 0.0361 0.0664 0.0353 0.0598 0.0307 0.0661 0.0644 0.0503 0.0426 0.0481 0.1441 0.1650 0.2054 0.2760 0.2491 0.6632 0.3476 0.4445 0.6916 0.7862 0.9920 0.8971 2.2058 2.2110 2.5536 3.4135 2.4325 1.4342 3.3543 1.3213 1.9156 0.5806 0.8877 0.8214 0.7733 0.6400 0.8085 0.8665 1.1720 1.4856 1.1546 1.8955 2.2260 1.8812 2.4187 3.0387 2.8134 4.8010 3.2905 1.3169 3.1917 2.1220 2.4418 1.2942 1.4398 1.3313 1.7748 1.5405 2.8679 5.0694 1.3038 1.3299 1.3203 1.3323 1.3357 1.3458 1.3561 1.3523 1.4301 1.4614 13.0970 10.8503 5.4088 5.4183 5.4392 5.4652 5.4587 5.7019 6.1286 6.1377 6.1647 6.1756 6.1741 6.2070 6.2094 6.2209 6.2223 6.2275 6.3203</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.2581 0.2247 0.2227 1.1268 0.3926 0.6959 1.4114 2.5807 0.1192 0.1402 0.4937 0.0336 0.1311 0.0086 1.0425 1.4425 1.6511 0.0112 0.3584 0.1069 1.2811 1.9748 1.0604 5.8943 6.2717 3.7248 0.7920 3.6105 0.3481 5.3642 36.8193 0.8583 4.5072 2.8404 50.9144 3.7181 2.4783 4.6240 7.8859 0.1359 0.4460 0.7147 8.1320 1.1213 17.4381 1.6712 140.2840 3.5858 5.2232 14.0745 18.8264 6.9510 41.1104 0.2345 12.2107 24.6968 29.6837 18.8053 17.2416 16.4456 43.1156 21.5924 38.6764 10.3248 0.0002 1.1792 6.6591 0.2987 2.5546 13.8722 17.1905 14.7599 19.0120 44.0010 38.9331 180.5203 35.8584 21.8855 29.5806 29.0448 34.3332 13.3609 14.2668 20.8209 16.7237 79.0395 45.9650 0.5428 4.9665 35.7721 38.8405 38.0498 12.4065</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.01 0.01 -0.04 0.01 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.17 -0.18 -0.09 -0.17 0.18 -0.09 0.00 0.00 0.25 -0.01 0.01 -0.05 -0.01 0.01 -0.04 -0.02 0.01 -0.04 0.01 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 -0.04 0.00 0.00 -0.04 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.15 -0.19 -0.26 0.18 -0.19 -0.11 0.29 -0.28 0.01 -0.29 0.28 0.01 -0.18 0.19 -0.11 -0.15 0.19 -0.26 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.04 0.05 -0.18 0.10 -0.05 0.18 0.10 0.00 0.00 -0.20 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.07 -0.03 -0.01 -0.07 -0.03 0.00 0.00 -0.09 0.05 -0.19 0.16 0.04 -0.17 0.22 0.09 -0.30 0.02 -0.03 0.17 0.22 -0.05 0.19 0.16 -0.09 0.30 0.02 0.00 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="33">15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">219.13716</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1337.19732 6951.91610 7485.09705</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 0.00974 -1.0E-5 -0.00974 0.99995 4.0E-5 1.0E-5 -4.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.06477 0.01246 0.01157</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.34964 0.25960 0.24111</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">711416.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="92">41.40 76.24 154.31 184.42 274.09 277.97 299.61 311.11 326.69 327.71 366.27 377.34 387.12 423.31 469.17 476.18 550.86 557.32 592.91 633.24 661.76 742.75 786.09 813.55 909.29 943.01 1053.73 1068.13 1083.81 1120.02 1182.72 1183.57 1258.94 1279.28 1329.12 1333.41 1345.92 1352.18 1365.90 1380.40 1468.13 1470.13 1474.34 1568.32 1603.84 1639.04 1682.37 1727.33 1734.77 1743.24 1804.21 1825.08 1867.41 1875.70 1941.01 1949.75 1962.78 1978.16 1985.76 2002.87 2018.06 2037.47 2063.82 2088.78 2106.20 2107.95 2114.36 2115.68 2121.21 2123.68 2127.74 2144.77 2158.85 2206.40 2251.61 4286.48 4289.05 4297.40 4298.71 4302.55 4306.45 4423.03 4427.96 4435.96 4441.30 4441.92 4450.69 4450.77 4458.54 4458.68 4459.24 4506.86</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.270964</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.286457</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.287401</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.228859</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-705.707538</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-705.692045</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-705.691101</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-705.749643</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">179.754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.593</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">123.211</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.057</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.609</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">177.977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">54.631</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">48.546</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.912</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.703</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.318</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.973</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.223</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.197</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.059</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.990</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.902</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.896</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.755</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.699</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.647</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.602</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.450</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.279</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.255</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.507</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.028</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.497</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.010</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.444</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.919</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.383</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.214</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.619</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.902</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.106</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.513</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.366822</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.786198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.020627</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.127506e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.105529</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.663671</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.298604e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.475095</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.909458</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1675 -3.7666 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.1729 -105.5780 -95.4548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5950 -0.0012 0.0031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5623 -9.8427 0.2804 8.5950 -0.0012 0.0031</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.3835 -18.2042 -0.0111 -4.5466 -21.0519 0.0030 -2.2169 4.1907 0.0065 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4951.3906 -815.4433 -445.4238 56.7969 -0.0215 34.2251 0.0054 -0.0139 -0.0002 -1039.5086 -957.0851 -206.8323 0.0387 0.0245 4.4985</array>
                  </list>
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</module>
