<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096755</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-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="Cl"
                        id="a1"
                        x3="-5.6481"
                        y3="-1.9715"
                        z3="-0.1582"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1781"
                        y3="1.8281"
                        z3="0.1460"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.8846"
                        y3="-2.3828"
                        z3="-0.6410"/>
                  <atom elementType="O" id="a4" x3="2.7877" y3="1.8083" z3="1.4474"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.3411"
                        y3="-0.3506"
                        z3="0.4971"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.7395"
                        y3="-0.2963"
                        z3="0.4183"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.4026"
                        y3="-0.7654"
                        z3="-1.1865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8196"
                        y3="-0.7459"
                        z3="1.2982"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5774"
                        y3="-0.6982"
                        z3="1.2015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0950"
                        y3="-0.3263"
                        z3="0.6213"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2726"
                        y3="-0.9891"
                        z3="-0.8205"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2156"
                        y3="0.9454"
                        z3="0.0743"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1476"
                        y3="-1.2314"
                        z3="0.5535"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4061"
                        y3="1.3178"
                        z3="-0.5498"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3044"
                        y3="-1.2348"
                        z3="-0.4783"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2391"
                        y3="0.9973"
                        z3="0.6408"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3381"
                        y3="-0.8591"
                        z3="-0.0704"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.4674"
                        y3="0.4155"
                        z3="-0.6222"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5635"
                        y3="2.6778"
                        z3="-1.1460"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.4099"
                        y3="1.3734"
                        z3="-0.1856"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.9203"
                        y3="0.4877"
                        z3="-1.0398"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7904"
                        y3="-0.2600"
                        z3="2.2824"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8127"
                        y3="-1.8300"
                        z3="1.4756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.6084"
                        y3="-0.1877"
                        z3="2.1714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6300"
                        y3="-1.7765"
                        z3="1.3984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.3489"
                        y3="-2.0806"
                        z3="-0.7567"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0477"
                        y3="-0.6067"
                        z3="-1.4917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6510"
                        y3="-0.7664"
                        z3="-1.3644"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0476"
                        y3="-2.2245"
                        z3="0.9848"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3969"
                        y3="0.7037"
                        z3="-1.1080"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.5508"
                        y3="2.8148"
                        z3="-1.6000"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.4462"
                        y3="3.4467"
                        z3="-0.3751"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8160"
                        y3="2.8379"
                        z3="-1.9300"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8530"
                        y3="-1.3859"
                        z3="-1.8529"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8289"
                        y3="2.3657"
                        z3="-0.0716"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.7772"
                        y3="0.7173"
                        z3="-1.6610"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.4824"
                        y3="1.4966"
                        z3="0.7348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 Cl 1 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6210999999998</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/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8147.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=000096755.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000096755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 16 17 18 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 12 37 15 16 8 9 11 9 15 16 15 21 34 10 22 23 24 25 12 13 26 27 28 14 17 29 18 19 20 18 30 31 32 33 21 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7208 1.3641 0.9698 1.2331 1.2297 1.4647 1.4647 1.4658 1.4579 1.4156 1.4045 1.3885 1.3637 1.0159 1.5036 1.098 1.0985 1.0965 1.0974 1.3896 1.3899 1.096 1.0943 1.0947 1.3948 1.3947 1.0873 1.3949 1.4933 1.4816 1.3949 1.0877 1.0953 1.0951 1.095 1.3322 1.0832 1.083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">12 8 8 9 9 9 15 15 15 21 5 5 5 10 10 22 5 5 5 6 6 24 8 8 12 5 5 5 26 26 27 2 2 10 10 10 17 12 12 18 3 3 6 4 4 6 1 1 13 14 14 17 14 14 14 31 31 32 16 16 21 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">37 9 11 11 15 16 16 21 34 34 10 22 23 22 23 23 6 24 25 24 25 25 12 13 13 26 27 28 27 28 28 10 14 14 17 29 29 18 19 19 6 7 7 6 20 20 13 18 18 17 30 30 31 32 33 32 33 33 21 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">110.8746 109.9864 109.698 111.6149 118.3987 116.8952 124.6838 123.7809 118.605 117.614 110.5266 110.4722 110.4684 107.6129 110.6963 106.9656 110.428 109.8015 111.0958 108.9241 109.2119 107.3023 120.4114 118.8563 120.7323 112.2243 111.4712 113.4172 109.5358 106.8724 102.8119 120.3647 119.9953 119.64 119.633 120.3829 119.984 119.9946 120.7825 119.2229 124.3979 121.1103 114.4916 125.507 119.2444 115.2485 120.005 119.9952 119.9998 120.0002 120.1314 119.8684 111.989 110.311 110.308 107.4889 107.4743 109.1617 119.4488 118.655 121.8956 122.3068 115.6877 122.0052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">37 37 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 15 15 15 16 16 16 9 9 16 16 9 9 15 15 21 21 34 34 15 15 34 34 5 5 22 22 23 23 8 8 13 13 8 8 12 12 2 2 10 10 10 10 29 29 12 12 19 19 12 12 12 18 18 18 4 4 6 6 1 1 13 13 16 16 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 16 16 16 16 15 15 15 15 21 21 21 21 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">10 14 10 22 23 10 22 23 6 24 25 6 24 25 26 27 28 26 27 28 5 24 25 5 24 25 3 7 3 7 4 20 4 20 3 6 3 6 20 36 20 36 12 13 12 13 12 13 2 14 2 14 17 29 17 29 18 19 18 19 1 18 1 18 17 30 17 30 31 32 33 31 32 33 21 35 21 35 14 30 14 30 7 36 7 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-9.9047 170.0482 176.8762 57.8859 -60.2658 -59.9934 -178.9837 62.8646 -179.4196 -59.2917 59.2444 58.5816 178.7095 -62.7544 -64.6653 172.0444 56.5752 57.4995 -65.7908 178.74 -91.6381 147.7083 30.8092 89.9977 -30.656 -147.5551 -0.4347 179.7093 177.7912 -2.0647 0.8108 -179.2997 -177.4393 2.4502 -179.3094 0.5518 0.5658 -179.573 0.4014 -179.7903 -179.475 0.3332 -45.0086 135.0021 75.7016 -104.2876 -167.7337 12.277 -0.0392 -179.9923 179.9499 -0.0033 179.9858 0.085 -0.0033 -179.9042 -179.9504 0.039 0.0029 179.9923 -179.9303 0.0104 -0.029 179.9116 0.0041 179.9749 -179.9855 -0.0147 179.8147 -60.5126 60.1624 -0.1958 119.4769 -119.848 178.5445 -1.191 -1.3524 178.9121 179.9299 -0.041 -0.0107 -179.9816 0.0249 -179.7714 179.7514 -0.0448</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66918 LenC2= 11320 LenP2D= 36026.</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= 250 RedAO= T EigKep= 4.17D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 24 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00117 0.00567 0.00740 0.00857 0.00978 0.01194 0.01397 0.01453 0.01609 0.01643 0.01726 0.01940 0.02034 0.02046 0.02138 0.02148 0.02158 0.02167 0.02183 0.02190 0.02279 0.02330 0.02621 0.04269 0.04811 0.05130 0.06378 0.06741 0.06834 0.07175 0.07215 0.07355 0.07527 0.09330 0.09762 0.10672 0.13336 0.15310 0.15665 0.15878 0.15948 0.15995 0.15998 0.16000 0.16002 0.16036 0.16095 0.16220 0.17011 0.18582 0.19366 0.20644 0.21951 0.22000 0.22757 0.23268 0.23589 0.23960 0.24307 0.24523 0.24910 0.25000 0.25050 0.25560 0.26775 0.28032 0.29029 0.31220 0.32088 0.33233 0.33811 0.33901 0.34016 0.34056 0.34163 0.34201 0.34221 0.34242 0.34278 0.34325 0.34476 0.35077 0.35123 0.35609 0.35676 0.36881 0.37237 0.38435 0.41041 0.41908 0.42512 0.43391 0.43609 0.44981 0.46126 0.46364 0.46554 0.47121 0.48103 0.50760 0.57053 0.64415 0.87474 0.89682 1.17076</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88831089D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00166832 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">3.46366 2.63544 1.99185 2.38322 2.39226 2.85059 2.80376 2.81467 2.81067 2.66733 2.73329 2.66339 2.62220 1.93069 2.87825 2.09268 2.09990 2.08562 2.07952 2.69956 2.67088 2.09916 2.08318 2.08386 2.69102 2.65455 2.06945 2.67285 2.85936 2.75885 2.66170 2.06838 2.08478 2.08984 2.08872 2.59297 2.05935 2.06505 1.82994 1.98282 1.98170 1.98330 2.02328 2.07021 2.18888 2.15898 2.00275 2.12099 1.94858 1.85668 1.93361 1.91763 1.92951 1.87500 1.94919 1.95344 1.90313 1.85514 1.87193 1.92919 2.08866 2.10831 2.08422 1.96042 1.89960 1.90010 1.91395 1.89090 1.89792 2.09856 2.06997 2.11465 2.07704 2.10236 2.10370 2.06696 2.08755 2.12868 2.15874 2.12745 1.99699 2.09695 2.18478 2.00145 2.07700 2.07698 2.12920 2.09404 2.09110 2.09802 1.94376 1.93577 1.93307 1.89537 1.90134 1.85172 2.10506 2.05374 2.12409 2.11452 2.02872 2.13994 0.24484 -2.89310 2.72044 0.62855 -1.40400 -1.26089 2.93042 0.89786 -1.70144 0.37619 2.51613 2.28066 -1.92489 0.21505 -1.17245 2.98792 0.92172 1.12918 -0.99364 -3.05984 -1.40852 2.73961 0.67563 1.69200 -0.44306 -2.50703 -0.02709 3.11866 -3.12444 0.02131 0.00680 -3.12972 3.10307 -0.03346 3.13886 -0.00680 0.02960 -3.11606 0.00732 -3.13127 3.11446 -0.02412 -0.65768 2.55224 1.39793 -1.67533 -2.81874 0.39119 0.09546 -3.04988 -3.11352 0.02433 3.05157 -0.07642 -0.02186 3.13333 3.12770 -0.01328 -0.01020 3.13200 -3.13757 0.00600 -0.00960 3.13397 -0.00597 -3.13953 3.13500 0.00144 3.07859 -1.09151 0.95977 -0.06237 2.05071 -2.18119 -3.10446 0.01122 0.03177 -3.13573 -3.13143 0.00211 0.00819 -3.14146 -0.02059 3.11780 -3.13521 0.00318</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00000 -0.00004 -0.00005 -0.00003 -0.00009 -0.00001 0.00004 -0.00004 -0.00001 0.00007 0.00004 0.00001 -0.00002 0.00000 0.00007 -0.00002 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00012 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00011 -0.00008 -0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00008 -0.00008 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00005 -0.00009 0.00008 0.00000 0.00001 -0.00002 0.00013 0.00006 -0.00013 0.00003 0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00025 -0.00003 -0.00008 -0.00009 -0.00007 0.00010 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00001 0.00002 -0.00002 -0.00007 -0.00007 -0.00002 -0.00019 0.00004 0.00013 0.00012 0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00013 0.00007 -0.00002 0.00012 -0.00007 0.00005 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00024 0.00030 0.00011 0.00003 0.00007 -0.00013 -0.00021 -0.00017 0.00129 0.00128 0.00129 0.00152 0.00151 0.00152 -0.00006 -0.00012 -0.00018 -0.00027 -0.00033 -0.00039 0.00022 0.00026 0.00003 0.00041 0.00044 0.00022 -0.00013 0.00002 -0.00034 -0.00018 -0.00015 0.00002 0.00006 0.00022 0.00019 0.00004 0.00010 -0.00006 0.00005 -0.00002 0.00014 0.00008 -0.00027 -0.00002 -0.00014 0.00011 -0.00024 0.00001 0.00036 0.00030 0.00011 0.00005 -0.00021 -0.00025 0.00004 0.00000 -0.00017 -0.00003 -0.00011 0.00003 -0.00005 -0.00008 -0.00001 -0.00004 0.00008 0.00004 -0.00006 -0.00010 -0.00018 -0.00018 -0.00019 -0.00004 -0.00004 -0.00005 0.00005 0.00012 -0.00013 -0.00005 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00007 -0.00007 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">-0.00014 -0.00001 -0.00021 -0.00004 -0.00009 -0.00016 0.00017 0.00000 -0.00017 0.00014 0.00009 0.00001 -0.00004 0.00000 0.00007 -0.00006 0.00009 0.00003 0.00004 -0.00003 -0.00004 -0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00031 0.00004 -0.00029 -0.00027 0.00009 -0.00001 -0.00006 0.00006 -0.00006 0.00002 0.00007 0.00015 0.00019 -0.00013 -0.00008 -0.00020 0.00008 -0.00023 0.00001 0.00020 -0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00026 0.00007 -0.00016 0.00007 -0.00023 0.00015 -0.00012 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00004 -0.00007 0.00003 -0.00002 0.00002 0.00000 -0.00006 0.00000 0.00092 0.00095 0.00101 0.00028 0.00031 0.00037 0.00009 0.00023 0.00013 0.00074 0.00089 0.00078 0.00004 0.00007 0.00016 -0.00046 -0.00042 -0.00034 -0.00084 -0.00073 -0.00082 -0.00009 0.00003 -0.00007 -0.00016 -0.00052 -0.00097 -0.00133 0.00063 0.00011 0.00146 0.00095 0.00053 0.00088 -0.00012 0.00023 -0.00011 -0.00028 0.00059 0.00042 -0.00032 -0.00025 -0.00018 -0.00011 -0.00056 -0.00048 0.00014 0.00007 0.00007 0.00000 -0.00003 0.00017 0.00004 0.00024 -0.00011 -0.00013 -0.00004 -0.00006 0.00005 -0.00004 -0.00015 -0.00024 0.00004 0.00007 0.00006 0.00009 -0.00030 -0.00032 -0.00028 -0.00032 -0.00034 -0.00030 -0.00060 -0.00074 -0.00006 -0.00019 -0.00009 -0.00012 0.00000 -0.00003 -0.00033 -0.00015 -0.00019 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">-0.00019 -0.00011 -0.00013 -0.00004 -0.00008 -0.00018 0.00030 0.00006 -0.00030 0.00018 0.00013 -0.00001 -0.00003 0.00000 0.00011 -0.00007 0.00008 0.00002 0.00005 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00006 0.00001 -0.00037 -0.00037 0.00002 0.00010 -0.00008 0.00007 -0.00005 0.00001 0.00007 0.00024 0.00017 -0.00012 -0.00010 -0.00027 0.00001 -0.00025 -0.00017 0.00024 0.00005 0.00015 0.00002 -0.00003 -0.00001 -0.00002 0.00024 -0.00006 -0.00010 0.00004 -0.00011 0.00009 -0.00006 -0.00002 0.00006 -0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00003 0.00004 -0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00007 0.00002 -0.00002 0.00000 0.00002 0.00018 0.00030 0.00103 0.00098 0.00108 0.00015 0.00010 0.00020 0.00138 0.00151 0.00141 0.00226 0.00240 0.00230 -0.00002 -0.00005 -0.00002 -0.00072 -0.00075 -0.00072 -0.00062 -0.00047 -0.00079 0.00032 0.00047 0.00015 -0.00029 -0.00049 -0.00131 -0.00151 0.00048 0.00013 0.00152 0.00117 0.00072 0.00092 -0.00002 0.00017 -0.00006 -0.00029 0.00074 0.00050 -0.00059 -0.00027 -0.00032 0.00000 -0.00079 -0.00047 0.00050 0.00037 0.00018 0.00005 -0.00024 -0.00008 0.00008 0.00024 -0.00028 -0.00016 -0.00015 -0.00003 0.00000 -0.00011 -0.00016 -0.00028 0.00012 0.00010 0.00000 -0.00002 -0.00048 -0.00050 -0.00047 -0.00036 -0.00038 -0.00035 -0.00056 -0.00061 -0.00018 -0.00024 -0.00010 -0.00009 0.00001 0.00003 -0.00033 -0.00008 -0.00027 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">3.46348 2.63533 1.99172 2.38318 2.39218 2.85041 2.80406 2.81473 2.81037 2.66750 2.73341 2.66338 2.62217 1.93069 2.87837 2.09261 2.09999 2.08564 2.07957 2.69953 2.67084 2.09912 2.08313 2.08386 2.69101 2.65455 2.06945 2.67281 2.85934 2.75881 2.66170 2.06839 2.08479 2.08984 2.08871 2.59293 2.05935 2.06504 1.82999 1.98283 1.98134 1.98293 2.02330 2.07031 2.18880 2.15904 2.00270 2.12100 1.94865 1.85692 1.93378 1.91751 1.92941 1.87473 1.94920 1.95319 1.90296 1.85537 1.87198 1.92934 2.08868 2.10828 2.08421 1.96041 1.89984 1.90004 1.91385 1.89094 1.89782 2.09865 2.06990 2.11463 2.07710 2.10232 2.10368 2.06698 2.08757 2.12864 2.15876 2.12744 1.99697 2.09691 2.18479 2.00147 2.07704 2.07702 2.12913 2.09407 2.09107 2.09803 1.94375 1.93580 1.93305 1.89534 1.90134 1.85174 2.10511 2.05367 2.12411 2.11450 2.02873 2.13996 0.24501 -2.89280 2.72147 0.62954 -1.40292 -1.26074 2.93051 0.89805 -1.70007 0.37771 2.51755 2.28292 -1.92249 0.21735 -1.17247 2.98787 0.92170 1.12845 -0.99439 -3.06056 -1.40914 2.73914 0.67484 1.69232 -0.44259 -2.50689 -0.02738 3.11817 -3.12574 0.01980 0.00729 -3.12959 3.10459 -0.03229 3.13958 -0.00588 0.02958 -3.11589 0.00726 -3.13157 3.11520 -0.02362 -0.65827 2.55198 1.39761 -1.67533 -2.81953 0.39072 0.09596 -3.04951 -3.11334 0.02438 3.05133 -0.07650 -0.02178 3.13358 3.12743 -0.01344 -0.01035 3.13196 -3.13757 0.00588 -0.00976 3.13369 -0.00584 -3.13943 3.13500 0.00142 3.07811 -1.09201 0.95930 -0.06273 2.05034 -2.18154 -3.10502 0.01061 0.03159 -3.13597 -3.13153 0.00202 0.00820 -3.14143 -0.02092 3.11772 -3.13548 0.00317</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">0.000118 0.000025 0.005143 0.001668</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.071732e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 16 17 18 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 12 37 15 16 8 9 11 9 15 16 15 21 34 10 22 23 24 25 12 13 26 27 28 14 17 29 18 19 20 18 30 31 32 33 21 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8329 1.3946 1.054 1.2611 1.2659 1.5085 1.4837 1.4895 1.4873 1.4115 1.4464 1.4094 1.3876 1.0217 1.5231 1.1074 1.1112 1.1037 1.1004 1.4285 1.4134 1.1108 1.1024 1.1027 1.424 1.4047 1.0951 1.4144 1.5131 1.4599 1.4085 1.0945 1.1032 1.1059 1.1053 1.3721 1.0898 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">12 8 8 9 9 9 15 15 15 21 5 5 5 10 10 22 5 5 5 6 6 24 8 8 12 5 5 5 26 26 27 2 2 10 10 10 17 12 12 18 3 3 6 4 4 6 1 1 13 14 14 17 14 14 14 31 31 32 16 16 21 7 7 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">37 9 11 11 15 16 16 21 34 34 10 22 23 22 23 23 6 24 25 24 25 25 12 13 13 26 27 28 27 28 28 10 14 14 17 29 29 18 19 19 6 7 7 6 20 20 13 18 18 17 30 30 31 32 33 32 33 33 21 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">104.8476 113.6071 113.5433 113.6345 115.9252 118.6145 125.4134 123.7004 114.7493 121.5237 111.6453 106.3798 110.7876 109.8719 110.5529 107.4297 111.6802 111.9238 109.0416 106.2915 107.2536 110.5342 119.6714 120.797 119.417 112.324 108.8391 108.8675 109.6612 108.3408 108.743 120.2387 118.6003 121.1606 119.0058 120.4562 120.5333 118.428 119.6076 121.9644 123.6868 121.8939 114.4189 120.1462 125.1786 114.6745 119.0036 119.002 121.9943 119.9795 119.8109 120.208 111.3694 110.9113 110.757 108.5966 108.9386 106.0958 120.6112 117.6704 121.7012 121.1529 116.2373 122.6096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">37 37 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 15 15 15 16 16 16 9 9 16 16 9 9 15 15 21 21 34 34 15 15 34 34 5 5 22 22 23 23 8 8 13 13 8 8 12 12 2 2 10 10 10 10 29 29 12 12 19 19 12 12 12 18 18 18 4 4 6 6 1 1 13 13 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 16 16 16 16 15 15 15 15 21 21 21 21 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">10 14 10 22 23 10 22 23 6 24 25 6 24 25 26 27 28 26 27 28 5 24 25 5 24 25 3 7 3 7 4 20 4 20 3 6 3 6 20 36 20 36 12 13 12 13 12 13 2 14 2 14 17 29 17 29 18 19 18 19 1 18 1 18 17 30 17 30 31 32 33 31 32 33 21 35 21 35 14 30 14 30 7 36 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">14.0282 -165.7625 155.8696 36.0135 -80.4435 -72.2435 167.9005 51.4434 -97.4855 21.5544 144.1638 130.6719 -110.2882 12.3213 -67.1765 171.1953 52.8106 64.6971 -56.9311 -175.3158 -80.7023 156.9679 38.7108 96.9444 -25.3854 -143.6425 -1.5519 178.6862 -179.017 1.2211 0.3898 -179.32 177.7927 -1.917 179.8436 -0.3897 1.696 -178.5373 0.4191 -179.4087 178.4456 -1.3822 -37.6823 146.2329 80.0953 -95.9895 -161.5017 22.4135 5.4695 -174.7453 -178.3913 1.3939 174.842 -4.3785 -1.2527 179.5268 179.2042 -0.761 -0.5845 179.4503 -179.7697 0.3435 -0.5499 179.5634 -0.3418 -179.8819 179.6224 0.0824 176.3904 -62.5389 54.9908 -3.5735 117.4973 -124.9731 -177.8725 0.6429 1.8204 -179.6642 -179.4175 0.1207 0.4693 -179.9925 -1.1799 178.6368 -179.6344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-5.6481"
                                 y3="-1.9715"
                                 z3="-0.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.1781"
                                 y3="1.8281"
                                 z3="0.1460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.8846"
                                 y3="-2.3828"
                                 z3="-0.6410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.7877" y3="1.8083" z3="1.4474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.3411"
                                 y3="-0.3506"
                                 z3="0.4971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.7395"
                                 y3="-0.2963"
                                 z3="0.4183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.4026"
                                 y3="-0.7654"
                                 z3="-1.1865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8196"
                                 y3="-0.7459"
                                 z3="1.2982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5774"
                                 y3="-0.6982"
                                 z3="1.2015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0950"
                                 y3="-0.3263"
                                 z3="0.6213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2726"
                                 y3="-0.9891"
                                 z3="-0.8205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2156"
                                 y3="0.9454"
                                 z3="0.0743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1476"
                                 y3="-1.2314"
                                 z3="0.5535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4061"
                                 y3="1.3178"
                                 z3="-0.5498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.3044"
                                 y3="-1.2348"
                                 z3="-0.4783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2391"
                                 y3="0.9973"
                                 z3="0.6408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.3381"
                                 y3="-0.8591"
                                 z3="-0.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.4674"
                                 y3="0.4155"
                                 z3="-0.6222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5635"
                                 y3="2.6778"
                                 z3="-1.1460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.4099"
                                 y3="1.3734"
                                 z3="-0.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.9203"
                                 y3="0.4877"
                                 z3="-1.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7904"
                                 y3="-0.2600"
                                 z3="2.2824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8127"
                                 y3="-1.8300"
                                 z3="1.4756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.6084"
                                 y3="-0.1877"
                                 z3="2.1714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6300"
                                 y3="-1.7765"
                                 z3="1.3984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.3489"
                                 y3="-2.0806"
                                 z3="-0.7567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0477"
                                 y3="-0.6067"
                                 z3="-1.4917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6510"
                                 y3="-0.7664"
                                 z3="-1.3644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.0476"
                                 y3="-2.2245"
                                 z3="0.9848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3969"
                                 y3="0.7037"
                                 z3="-1.1080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.5508"
                                 y3="2.8148"
                                 z3="-1.6000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.4462"
                                 y3="3.4467"
                                 z3="-0.3751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.8160"
                                 y3="2.8379"
                                 z3="-1.9300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8530"
                                 y3="-1.3859"
                                 z3="-1.8529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.8289"
                                 y3="2.3657"
                                 z3="-0.0716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.7772"
                                 y3="0.7173"
                                 z3="-1.6610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.4824"
                                 y3="1.4966"
                                 z3="0.7348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 Cl 1 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6210999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.874555 0.000000 8.556239 5.903946 0.000000 9.382300 4.173919 4.683602 0.000000 6.239171 2.679174 3.448840 3.398495 0.000000 8.572659 4.464842 2.344494 2.343227 2.400308 0.000000 10.174903 6.296508 2.284267 4.021102 4.416147 2.358249 0.000000 5.190145 2.842809 4.490104 4.422535 1.464666 3.693719 5.783207 0.000000 7.461764 3.884463 2.818059 2.794250 1.464733 1.457876 3.699840 2.399424 0.000000 3.992346 2.389154 5.533445 5.392561 2.439385 4.838853 6.758680 1.503630 3.736504 0.000000 6.038082 3.312894 2.966001 4.392556 1.465757 2.846084 4.152216 2.396025 2.423966 2.850197 0.000000 4.510479 1.364077 6.131934 5.259564 2.897428 5.119880 6.951045 2.511422 4.284723 1.389595 3.276293 0.000000 2.703103 3.661356 6.256196 6.728047 3.598613 5.962436 7.762105 2.491962 4.798941 1.389881 3.693826 2.415929 0.000000 3.999926 2.389253 7.299018 6.526297 4.233328 6.427358 8.106843 3.789979 5.653900 2.406974 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</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">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</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">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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="250">0.74380 1.22406 0.97422 1.00993 1.08527 0.92210 1.79164 1.79492 1.80270 0.22781 0.22760 0.22751 0.78674 0.82790 0.92096 0.71206 0.78191 0.96689 1.13218 0.85954 0.94142 0.88011 1.07042 1.21214 1.21774 0.24944 0.39853 0.42723 1.13246 0.85921 0.96990 0.85281 1.19317 1.04523 1.16693 0.38164 0.22744 0.39781 1.13247 0.85920 0.97322 0.84248 1.18797 1.14697 1.06446 0.38553 0.32202 0.30606 1.15938 0.83084 0.83322 0.73652 0.90067 1.21010 0.91690 0.06054 0.40637 0.03700 1.15919 0.83096 0.82741 0.69375 1.04242 0.99868 1.06150 0.24971 0.06735 0.27391 1.15906 0.83119 0.83076 0.68788 1.05073 1.02313 1.08733 0.22305 0.12496 0.32291 1.17423 0.81408 0.72618 0.68470 0.83352 0.94343 0.90120 0.05760 0.29845 0.14529 1.17427 0.81419 0.73768 0.64442 0.75951 0.98478 0.89813 -0.00218 0.22416 0.13371 1.17424 0.81390 0.74704 0.34482 0.89900 0.90792 0.83983 -0.04685 -0.20498 0.16130 1.17419 0.81427 0.73003 0.70719 0.96985 0.92248 0.82191 0.23040 0.18505 0.10509 1.17430 0.81374 0.76600 0.32656 0.85198 0.87108 0.86978 0.02175 0.14451 0.17392 1.17431 0.81398 0.74696 0.52624 0.89747 0.92738 0.82399 0.08782 0.23311 0.21425 1.17430 0.81390 0.75457 0.35788 0.90023 0.90410 0.81928 -0.18485 -0.06409 0.12066 1.17438 0.81435 0.79192 0.11537 0.83603 0.87077 0.82645 0.12512 0.08042 0.17276 1.17446 0.81410 0.79478 0.20886 0.86020 0.83191 0.83388 0.07240 0.09382 0.10854 1.17432 0.81396 0.74681 0.61499 0.85007 0.88122 0.88378 0.00413 0.00857 0.19982 1.17433 0.81395 0.74911 0.53504 0.92482 0.89212 0.82339 0.19616 0.08155 0.22286 1.17414 0.81429 0.72482 0.71701 0.93967 0.89042 0.92526 0.22508 0.16752 0.22455 1.17427 0.81416 0.75000 0.50872 0.86680 0.94113 0.85600 0.11435 0.15141 0.09833 1.17434 0.81416 0.76852 0.40528 0.89317 0.84437 0.88727 0.16149 0.04238 0.17185 0.51694 0.22731 0.51985 0.25288 0.51304 0.21714 0.51466 0.23414 0.51370 0.25135 0.51932 0.24526 0.51426 0.22089 0.51730 0.22101 0.51669 0.22272 0.51558 0.26812 0.51080 0.24777 0.51117 0.24971 0.48958 0.15927 0.50951 0.22496 0.51811 0.22750 0.47612 0.12079</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.8290 -0.7387 -1.8103</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.9443 -141.6373 -124.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8148 -13.1638 -7.2535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2497 -15.4432 2.1935 -6.8148 -13.1638 -7.2535</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">371.7592 49.1703 1.0801 25.0498 60.0242 -93.7160 59.9038 1.3095 0.6352 0.2703</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8687.0136 -1754.1767 -645.0654 -429.0160 -367.1182 -146.0554 -23.5068 -82.5135 15.1033 -1868.9401 -1566.5170 -396.8096 -39.1006 -34.7105 -121.8987</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="Cl"
                                 id="a1"
                                 x3="-5.838227"
                                 y3="0.131938"
                                 z3="1.58443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.467963"
                                 y3="0.757931"
                                 z3="-1.071135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.837533"
                                 y3="-1.061502"
                                 z3="-1.923065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.204475"
                                 y3="0.35038"
                                 z3="2.524884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.322407"
                                 y3="-1.413319"
                                 z3="0.100671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.541329"
                                 y3="-0.37638"
                                 z3="0.313075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.782986"
                                 y3="0.951516"
                                 z3="-1.209597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.632132"
                                 y3="-1.020507"
                                 z3="1.200686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.720892"
                                 y3="-1.591525"
                                 z3="0.563061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.852781"
                                 y3="-0.293185"
                                 z3="0.652167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.173996"
                                 y3="-2.533816"
                                 z3="-0.745827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.702363"
                                 y3="0.618539"
                                 z3="-0.437274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.119725"
                                 y3="-0.445859"
                                 z3="1.259744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.799553"
                                 y3="1.397853"
                                 z3="-0.902777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.034709"
                                 y3="-0.224425"
                                 z3="-1.000617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.727514"
                                 y3="0.567896"
                                 z3="1.392764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.19673"
                                 y3="0.325346"
                                 z3="0.792237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.053971"
                                 y3="1.241064"
                                 z3="-0.268415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.597712"
                                 y3="2.361939"
                                 z3="-2.051384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.533442"
                                 y3="1.735649"
                                 z3="1.048952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.020295"
                                 y3="1.89852"
                                 z3="-0.22353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.068346"
                                 y3="-0.350982"
                                 z3="1.879075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.940629"
                                 y3="-1.909753"
                                 z3="1.791351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.774705"
                                 y3="-1.783499"
                                 z3="1.648565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.182119"
                                 y3="-2.417947"
                                 z3="0.001589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.233767"
                                 y3="-3.491289"
                                 z3="-0.185814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.498959"
                                 y3="-2.651536"
                                 z3="-1.610985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.183035"
                                 y3="-2.283193"
                                 z3="-1.113313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.256005"
                                 y3="-1.145666"
                                 z3="2.09098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.913139"
                                 y3="1.827318"
                                 z3="-0.60923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.545871"
                                 y3="2.84547"
                                 z3="-2.341707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.868376"
                                 y3="3.148677"
                                 z3="-1.782848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.176725"
                                 y3="1.841037"
                                 z3="-2.930662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.122777"
                                 y3="1.078198"
                                 z3="-2.164748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.709435"
                                 y3="2.476418"
                                 z3="1.828607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.608166"
                                 y3="2.769968"
                                 z3="-0.5221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.099501"
                                 y3="-0.066974"
                                 z3="-0.741708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 Cl 1 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6210999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.023589 0.000000 9.433750 3.868130 0.000000 8.100446 4.498819 4.709398 0.000000 6.522482 2.590779 3.247328 3.539721 0.000000 8.490682 3.501220 2.357425 2.352392 2.458449 0.000000 10.052166 4.257607 2.335628 4.098709 4.391452 2.371403 0.000000 5.345915 2.889803 4.668842 3.417480 1.508470 3.357619 5.402926 0.000000 7.820090 3.603003 2.776443 2.802427 1.483686 1.487342 3.723118 2.503867 0.000000 4.115049 2.447924 5.405661 4.514706 2.508045 4.407959 6.064430 1.523106 3.803257 0.000000 6.679809 3.320819 3.552873 4.967219 1.489459 3.626127 5.293424 2.507769 2.488313 3.129398 0.000000 4.629195 1.394615 5.063671 4.910160 2.918479 4.422873 5.549451 2.552406 4.195680 1.428548 3.516881 0.000000 2.798129 3.730140 6.782198 5.530070 3.758683 5.740082 7.463091 2.553786 5.022897 1.413367 4.130278 2.453921 0.000000 4.125807 2.423665 6.234272 6.155189 4.319285 5.757709 6.604784 3.869203 5.614222 2.484721 4.730349 1.424026 2.859770 0.000000 9.248700 3.638504 1.261145 3.667267 3.159570 1.411489 1.409408 4.350311 2.457675 5.159842 3.961564 4.844356 6.560131 6.056399 0.000000 8.578969 4.039552 3.696183 1.265930 3.373315 1.446392 2.834337 3.721174 2.522855 4.719008 4.755308 4.793267 5.935957 6.042086 2.539766 0.000000 1.832891 4.190821 7.666620 6.631599 4.891197 6.791425 8.250775 3.832036 6.224561 2.428229 5.169413 2.796342 1.404727 2.444473 7.470627 6.954467 0.000000 2.801208 3.706377 7.452014 6.911149 5.131731 6.815588 7.898580 4.356827 6.485674 2.836659 5.434322 2.438466 2.460447 1.414413 7.275518 7.014357 1.408511 0.000000 5.356583 2.840697 6.424819 6.931782 5.235552 6.284807 6.588718 5.087278 6.412140 3.861838 5.616697 2.538985 4.372619 1.513108 6.286299 6.590809 3.845874 2.560474 0.000000 9.522962 4.632703 4.140197 2.421467 4.596301 2.446727 2.403785 4.997142 3.819885 5.769315 5.932509 5.556118 7.004858 6.635523 2.879472 1.459923 7.861960 7.716794 6.898939 0.000000 10.177425 4.707848 3.612350 3.639742 4.974711 2.765945 1.387609 5.673992 4.252810 6.329568 6.124579 5.867951 7.660032 6.871853 2.466199 2.460538 8.427701 8.101113 6.881411 1.372138 0.000000 5.797548 3.176967 4.837896 2.464689 2.108072 3.043584 5.105796 1.107398 2.544054 2.166299 3.415558 2.995907 3.115042 4.272777 4.235279 2.982896 4.322290 4.799119 5.404271 4.244527 5.118417 0.000000 5.310159 3.941291 5.365718 3.941820 2.167973 4.081735 6.285307 1.111222 2.948501 2.177855 2.722950 3.455325 2.678442 4.653406 5.141860 4.444422 4.073829 4.884996 5.979957 5.818713 6.570650 1.788390 0.000000 7.850462 4.345710 3.795711 2.346503 2.154572 2.085960 4.436507 2.564297 1.103661 4.046294 3.177031 4.712803 5.088802 6.128147 3.322120 2.549969 6.390505 6.840780 7.070524 3.979585 4.701561 2.345650 2.722015 0.000000 8.563484 4.273158 2.444137 3.745818 2.116040 2.096200 3.922121 3.363136 1.100434 4.606331 2.474538 4.949954 5.794966 6.339974 2.557902 3.338875 6.988597 7.235336 7.064616 4.491704 4.696962 3.586348 3.634978 1.811364 0.000000 6.904456 4.346782 4.284249 5.296350 2.170107 4.201512 6.076261 2.861091 2.826766 3.681207 1.110829 4.371577 4.437683 5.567854 4.692466 5.266695 5.588233 6.082430 6.582466 6.560289 6.866476 3.762001 2.628705 3.211767 2.650224 0.000000 7.623538 3.584807 2.845090 5.387550 2.119933 3.612426 4.891619 3.441674 2.709837 4.026705 1.102372 4.113004 5.118688 5.270606 3.562786 4.934948 6.056962 6.138730 5.909167 5.960767 5.918433 4.218400 3.768096 3.606339 2.342645 1.809194 0.000000 5.897584 3.124347 4.279392 5.625603 2.120564 4.420566 5.927392 2.693040 3.423657 2.743285 1.102731 3.024364 3.571830 4.025861 4.694740 5.449910 4.417913 4.623475 4.945558 6.562898 6.734469 3.732340 2.938587 4.077486 3.547594 1.794675 1.792332 0.000000 2.925190 4.625562 7.297318 5.678315 4.103413 6.112432 8.052290 2.773625 5.225211 2.183104 4.412846 3.452288 1.095105 3.954797 7.069635 6.263090 2.176137 3.449634 5.467707 7.448784 8.220010 3.292050 2.456537 5.090246 5.963007 4.451927 5.483789 3.982295 0.000000 2.922712 4.595273 8.375223 7.916088 6.198115 7.827900 8.760712 5.450956 7.554676 3.931087 6.441864 3.435084 3.446264 2.176662 8.217732 7.998356 2.175609 1.094540 2.779717 8.608292 8.942040 5.865891 5.958970 7.928613 8.290842 7.096716 7.096086 5.573516 4.344636 0.000000 5.294592 3.930100 7.495834 7.935720 6.250285 7.381205 7.653815 5.998683 7.474182 4.656285 6.546227 3.461879 4.897438 2.173270 7.384227 7.647808 4.073849 2.670360 1.103220 7.927480 7.913927 6.334468 6.817741 8.102972 8.124313 7.468093 6.863794 5.778852 5.971758 2.430541 0.000000 6.016560 2.860657 6.315920 6.555543 5.399905 6.021995 6.090487 5.273696 6.391843 4.216154 6.019723 2.870493 4.872775 2.169562 6.002495 6.153628 4.474762 3.272510 1.105893 6.260621 6.218586 5.375631 6.262853 7.026592 7.111823 7.022223 6.267079 5.515721 5.947558 3.520505 1.793947 0.000000 6.059181 2.747877 5.880711 7.154016 5.101516 6.139935 6.266695 5.257588 6.259393 4.182882 5.284294 2.817180 4.866071 2.167174 5.928765 6.660665 4.498635 3.312338 1.105305 6.960922 6.762760 5.690675 6.155791 7.051268 6.762881 6.304203 5.392963 4.615133 5.941559 3.588481 1.797307 1.767053 0.000000 10.685193 4.730059 2.507704 5.118814 5.077656 3.279693 1.021675 6.191920 4.509703 6.747073 5.789840 6.093251 8.154982 7.043678 2.058136 3.855264 8.861419 8.395345 6.842939 3.332780 2.109919 5.996714 7.086371 5.314519 4.547769 6.616334 5.229688 6.368368 8.803591 9.199380 7.871641 6.350326 6.391579 0.000000 9.834331 5.367715 5.229927 2.696247 5.439465 3.435079 3.400209 5.609989 4.701497 6.323999 6.841871 6.154144 7.449882 7.140777 3.969171 2.190111 8.258851 8.135975 7.405913 1.089759 2.154500 4.718938 6.392416 4.682146 5.442932 7.431034 6.959445 7.432702 7.855297 8.984051 8.376586 6.678811 7.596133 4.251207 0.000000 10.978334 5.487880 4.447247 4.573429 6.021251 3.856014 2.111952 6.693013 5.341962 7.246078 7.144877 6.667730 8.557851 7.543336 3.416305 3.471697 9.232002 8.799689 7.377661 2.166346 1.092776 6.113570 7.618463 5.785703 5.751037 7.922168 6.889410 7.708565 9.165455 9.568252 8.354938 6.608972 7.259396 2.407484 2.533716 0.000000 6.380211 1.054043 3.143487 3.908417 1.603725 2.677839 3.850235 2.284164 2.579843 2.409452 2.481960 1.951748 3.809564 3.252103 2.950808 3.444631 4.578700 4.380217 3.858734 4.271752 4.416367 2.641465 3.300620 3.386174 3.227517 3.485114 2.755934 2.587395 4.521849 5.360266 4.932652 3.911128 3.689611 4.418508 5.109500 5.331466 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5396191 0.1419653 0.1365205</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= 238 239 239 239 239 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66918 LenC2= 11525 LenP2D= 36648.</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= 250 RedAO= T EigKep= 4.91D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.32705046357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.02223912059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.304811342978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.63729462749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.615055506901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.70487518693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067580559439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.78816886978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083293682851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80366442403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015495554244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80521185037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001547426345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80529576112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083910751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80532030740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024546280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542368111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103373707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542523280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001551686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542432686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000905938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542745098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003124123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542762301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542762815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542762851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542762853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.80542762848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1391.80542763</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">1.387715711255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.866804719486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.288123106994e+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">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.29329734e+00 -2.90631268e-01 -7.12225410e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037286586 -0.031806214 -0.002463169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011319459 0.037744997 -0.011155022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013102145 -0.036004947 -0.001078783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031480916 0.021142044 0.038338484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747985 0.006111214 0.000638519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150521 -0.010440682 0.003623900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005480434 -0.006042717 -0.008225622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008493703 0.003934256 0.006496549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001663751 -0.003027745 0.002876695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006924480 -0.022083923 0.010956610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679721 0.003072223 -0.018998686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052059 -0.001713711 0.003813001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007558567 -0.008685330 0.001060775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011150649 0.013501956 -0.011694461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007055961 0.015676403 0.005487043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043445666 0.011713026 -0.034256627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023677351 0.018861278 0.003125537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005418747 -0.003647582 -0.001371106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084935 0.005436765 -0.002467270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018393449 0.010677665 0.020913197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023563560 0.000791374 -0.020063819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006719574 0.003400949 0.008033705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003547842 -0.011138796 0.002305277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411587 0.006122555 0.001722428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003818058 -0.011322811 -0.001504554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003327750 -0.009613424 0.000183115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007227289 0.000083246 0.000531251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008038274 0.004449578 0.005741418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110401 -0.004974635 0.001616114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003508402 0.002115738 -0.002216246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005235304 -0.000978886 -0.001714532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004390779 0.006703785 0.001971407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006033196 0.005207505 -0.002456242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004598849 -0.009157114 -0.000206543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781758 0.004173156 0.002618555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006050015 0.001321241 -0.004622241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025260510 -0.011602439 0.002441345</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043445666</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013026723</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84817512466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84828094179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105817126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84827763962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003302168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831560127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037961649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831893258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003331317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831781125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001121334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831923364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001422387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831928937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831929076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831929110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831929118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84831929116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1391.84831929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.386194898301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.881089979657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.296350844694e+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">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-100.686260 -18.771197 -18.763826 -18.750773 -14.088843 -14.077268 -14.036658 -10.067585 -10.034718 -9.999460 -9.984115 -9.951371 -9.947315 -9.941506 -9.940270 -9.928242 -9.913926 -9.909119 -9.907361 -9.903808 -9.881166 -9.165285 -6.990949 -6.977265 -6.977165 -1.009148 -0.973743 -0.937417 -0.917786 -0.891824 -0.851882 -0.792756 -0.748484 -0.745963 -0.713810 -0.687741 -0.666184 -0.640142 -0.627199 -0.621406 -0.613025 -0.573691 -0.548613 -0.535652 -0.527932 -0.515593 -0.482203 -0.468587 -0.459594 -0.442830 -0.437856 -0.436929 -0.429871 -0.412451 -0.405224 -0.392767 -0.388980 -0.379729 -0.376593 -0.373988 -0.372741 -0.367359 -0.362300 -0.352780 -0.346802 -0.342246 -0.334357 -0.327925 -0.322360 -0.309482 -0.303515 -0.286860 -0.263616 -0.256544 -0.253578 -0.247876 -0.237799 -0.234352 -0.216248 -0.209303 -0.175496 -0.098787 -0.056846 -0.034805 -0.020434 -0.001432 0.018943 0.032336 0.057613 0.070667 0.073436 0.084826 0.094154 0.096749 0.100766 0.106619 0.111747 0.122095 0.124433 0.130855 0.135016 0.139261 0.142352 0.150043 0.153836 0.161222 0.167073 0.172738 0.184635 0.185610 0.189623 0.193348 0.205485 0.213295 0.218878 0.228837 0.230079 0.237496 0.242969 0.255066 0.258874 0.265083 0.270196 0.281409 0.284118 0.288794 0.298490 0.302891 0.309774 0.315402 0.324431 0.327002 0.331351 0.335376 0.344625 0.349528 0.354126 0.363449 0.368094 0.371548 0.377620 0.385775 0.391631 0.400657 0.409002 0.417242 0.419879 0.430406 0.443657 0.451806 0.454611 0.465464 0.471476 0.476653 0.479014 0.496618 0.505310 0.517314 0.530158 0.541986 0.545728 0.560048 0.562622 0.575078 0.609854 0.620921 0.630660 0.642070 0.650915 0.673695 0.680492 0.690750 0.702769 0.713072 0.735187 0.751192 0.753556 0.757085 0.769445 0.790860 0.800537 0.804503 0.812900 0.814526 0.830995 0.865422 0.876691 0.885741 0.896105 0.906250 0.907329 0.919003 0.941069 0.947502 0.970650 0.985853 1.003909 1.017037 1.036387 1.055583 1.075363 1.089179 1.103098 1.114112 1.122249 1.137111 1.144859 1.168293 1.175754 1.184829 1.206357 1.210502 1.254943 1.279663 1.291071 1.317560 1.341993 1.371472 1.380084 1.399389 1.513619 1.560209 1.702929 1.705631 1.818899 5.892631 5.925264 5.926934 8.830596 22.279023 22.310022 22.371369 22.481575 22.505341 22.534797 22.572949 22.596119 22.642535 22.646869 22.656159 22.687036 22.716512 22.799425 31.411949 31.481050 31.522243 41.529222 41.549608 41.600679 217.733098</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">137.016914 29.117324 29.117155 29.116017 22.044330 22.044356 22.049010 15.958671 15.957808 15.956563 15.958448 15.954728 15.956357 15.956659 15.953950 15.957034 15.954290 15.954972 15.954034 15.954252 15.956030 21.398093 20.479233 20.497555 20.497312 2.248213 2.542056 2.441244 2.234377 2.033567 1.990480 1.895533 1.868861 2.248090 1.546631 1.622509 1.782523 1.733541 1.824586 1.744985 1.568313 1.584735 1.444031 1.500259 1.470813 1.718937 1.451069 1.227444 1.471674 1.434386 1.427776 1.458506 1.319697 1.701509 1.490262 1.718591 1.874033 1.336030 1.933829 1.539102 1.319177 1.427204 1.275318 1.346755 1.194782 1.498497 1.500134 1.632042 1.272696 1.567949 1.706616 1.899170 2.277896 2.256348 2.359959 2.063182 1.788382 2.402351 1.325958 1.951638 1.842106 1.859281 2.212175 1.457029 1.689765 2.650685 1.280549 2.086619 1.536143 1.795227 1.762562 1.467710 1.529334 1.573105 1.423951 1.706196 1.581263 1.343640 1.398363 1.853279 1.556664 1.428817 1.309239 1.529712 1.497791 1.153814 1.266191 1.293698 1.382857 1.274694 0.940367 1.445747 1.645868 1.847365 1.599753 1.775914 1.650767 1.712275 1.545744 1.408381 1.497284 1.523955 1.294826 1.685097 1.640869 1.890235 1.745856 1.516631 1.524848 1.721300 1.827645 1.902961 1.905928 1.818192 1.783445 2.371659 1.666470 2.314867 2.155612 2.096600 2.113616 2.109076 1.654966 1.948320 1.735861 2.310055 2.262076 2.464019 2.177746 2.220796 2.003833 2.183913 2.138802 2.324682 2.047346 2.961138 2.028067 2.015013 2.309036 2.392523 2.036172 2.090643 2.321347 2.433781 2.333896 2.346188 2.782977 2.313489 2.842618 2.589189 2.707278 2.426468 2.894454 2.699421 2.680218 2.595123 2.651241 2.624584 2.720285 2.681237 2.691103 2.598843 2.825492 2.691057 2.668086 2.742024 2.676363 2.863817 2.852095 2.922780 2.776727 2.789524 2.834537 2.979475 2.970651 2.884405 3.025543 2.887619 2.773300 2.740010 2.743702 2.618277 2.755528 2.728446 2.748945 3.273179 2.954883 2.812199 2.797374 3.000715 2.966774 2.826981 2.963580 2.872005 2.719296 2.746261 3.094428 3.091841 3.498124 3.044937 3.977818 3.983349 5.113263 5.181051 5.299313 16.519877 16.516658 16.579988 34.863597 57.401924 57.408732 57.398341 57.396927 57.390684 57.408495 57.396376 57.415577 57.392628 57.396612 57.395410 57.396292 57.395059 57.384137 80.074804 80.074352 80.070828 105.844128 105.843141 105.841599 561.928072</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.386194898301D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12228.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T02:19:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.028017 -0.388756 -0.226607 -0.220383 -0.091547 -0.204873 -0.341005 -0.578687 -0.368664 0.363783 -0.660459 -0.013610 -0.445505 0.404037 0.192439 0.207048 -0.177667 -0.413329 -0.802753 -0.275167 -0.162827 0.255756 0.227270 0.269824 0.251198 0.234943 0.235415 0.264854 0.261686 0.260590 0.216299 0.241428 0.239117 0.351147 0.265537 0.254396 0.403086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-14.07727 -14.03666 -10.06759 -10.03472 -9.99946 -9.98412 -9.95137 -9.94732 -9.94151 -9.94027 -9.92824 -9.91393 -9.90912 -9.90736 -9.90381 -9.88117 -9.16529 -6.99095 -6.97727 -6.97717 -1.00915 -0.97374 -0.93742 -0.91779 -0.89182 -0.85188 -0.79276 -0.74848 -0.74596 -0.71381 -0.68774 -0.66618 -0.64014 -0.62720 -0.62141 -0.61302 -0.57369 -0.54861 -0.53565 -0.52793 -0.51559 -0.48220 -0.46859 -0.45959 -0.44283 -0.43786 -0.43693 -0.42987 -0.41245 -0.40522 -0.39277 -0.38898 -0.37973 -0.37659 -0.37399 -0.37274 -0.36736 -0.36230 -0.35278 -0.34680 -0.34225 -0.33436 -0.32792 -0.32236 -0.30948 -0.30351 -0.28686 -0.26362 -0.25654 -0.25358 -0.24788 -0.23780 -0.23435 -0.21625 -0.20930 -0.17550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.09879 -0.05685 -0.03480 -0.02043 -0.00143 0.01894 0.03234 0.05761 0.07067 0.07344 0.08483 0.09415 0.09675 0.10077 0.10662 0.11175 0.12210 0.12443 0.13086 0.13502 0.13926 0.14235 0.15004 0.15384 0.16122 0.16707 0.17274 0.18464 0.18561 0.18962 0.19335 0.20548 0.21329 0.21888 0.22884 0.23008 0.23750 0.24297 0.25507 0.25887 0.26508 0.27020 0.28141 0.28412 0.28879 0.29849 0.30289 0.30977 0.31540 0.32443 0.32700 0.33135 0.33538 0.34463 0.34953 0.35413 0.36345 0.36809 0.37155 0.37762 0.38577 0.39163 0.40066 0.40900 0.41724 0.41988 0.43041 0.44366 0.45181 0.45461 0.46546 0.47148 0.47665 0.47901 0.49662 0.50531 0.51731 0.53016 0.54199 0.54573 0.56005 0.56262 0.57508 0.60985 0.62092 0.63066 0.64207 0.65092 0.67370 0.68049 0.69075 0.70277 0.71307 0.73519 0.75119 0.75356 0.75709 0.76945 0.79086 0.80054 0.80450 0.81290 0.81453 0.83099 0.86542 0.87669 0.88574 0.89611 0.90625 0.90733 0.91900 0.94107 0.94750 0.97065 0.98585 1.00391 1.01704 1.03639 1.05558 1.07536 1.08918 1.10310 1.11411 1.12225 1.13711 1.14486 1.16829 1.17575 1.18483 1.20636 1.21050 1.25494 1.27966 1.29107 1.31756 1.34199 1.37147 1.38008 1.39939 1.51362 1.56021 1.70293 1.70563 1.81890 5.89263 5.92526 5.92693 8.83060 22.27902 22.31002 22.37137 22.48158 22.50534 22.53480 22.57295 22.59612 22.64254 22.64687 22.65616 22.68704 22.71651 22.79942 31.41195 31.48105 31.52224 41.52922 41.54961 41.60068 217.73310</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="250">0.74382 1.22403 0.97448 1.01048 1.08508 0.92957 1.78608 1.80264 1.79896 0.22873 0.22774 0.22797 0.70972 0.91726 0.87108 0.66029 0.98161 0.91021 1.13230 0.85942 0.94156 0.91692 1.02372 1.20035 1.22828 0.25868 0.40995 0.46238 1.13252 0.85917 0.97283 0.86170 1.13159 1.12020 1.12905 0.40139 0.33541 0.31216 1.13253 0.85916 0.97355 0.86506 1.07681 1.23671 1.06080 0.36751 0.42720 0.25940 1.15938 0.83093 0.81800 0.76728 0.90412 1.09010 1.02249 0.09081 0.34205 0.19075 1.15928 0.83090 0.82911 0.71818 1.08722 1.01051 0.97084 0.34460 0.19864 0.05573 1.15912 0.83118 0.83014 0.71211 1.10450 1.01340 1.01478 0.36074 0.15074 0.18641 1.17430 0.81405 0.72540 0.71247 0.86731 0.93351 0.84077 0.11637 0.21646 0.11146 1.17433 0.81423 0.73897 0.66603 0.78648 0.83075 0.99714 0.03525 0.11446 0.22192 1.17430 0.81400 0.74557 0.38201 0.89607 0.85065 0.86594 -0.09898 0.03646 -0.03138 1.17427 0.81430 0.73283 0.70773 0.95025 0.83934 0.89141 0.21866 0.12741 0.17503 1.17441 0.81376 0.76301 0.40883 0.81072 0.86913 0.85889 0.03818 0.16438 0.15352 1.17434 0.81403 0.74636 0.55432 0.89596 0.85862 0.87582 0.06988 0.22410 0.22960 1.17437 0.81396 0.75454 0.38791 0.89750 0.84046 0.85116 -0.18507 0.05638 0.02980 1.17444 0.81440 0.79421 0.12354 0.80605 0.84068 0.86014 0.14144 0.08119 0.12964 1.17456 0.81411 0.79722 0.21945 0.80459 0.85506 0.82751 0.11118 0.06512 0.07120 1.17446 0.81400 0.74398 0.64641 0.77178 0.89892 0.87124 -0.03048 0.11897 0.08156 1.17437 0.81401 0.74989 0.54522 0.92521 0.84625 0.84980 0.16708 0.19417 0.13727 1.17419 0.81431 0.72367 0.72608 0.93730 0.90184 0.89322 0.22660 0.20467 0.19004 1.17428 0.81423 0.74895 0.51904 0.83921 0.89389 0.92001 0.17396 0.14385 0.04009 1.17443 0.81422 0.77046 0.44116 0.82422 0.86267 0.89079 0.18691 0.11386 0.05732 0.50697 0.19713 0.51295 0.26572 0.50828 0.21692 0.51015 0.22885 0.51079 0.27518 0.50946 0.22160 0.51027 0.23315 0.51243 0.22935 0.51268 0.22940 0.51180 0.27703 0.50674 0.25560 0.50631 0.25275 0.48561 0.15991 0.50611 0.23187 0.51172 0.22954 0.44005 0.13987</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.089763 -0.433563 -0.256017 -0.258716 -0.215903 -0.205013 -0.363127 -0.512113 -0.379569 0.365356 -0.631215 -0.054843 -0.443025 0.378985 0.234278 0.260002 -0.090835 -0.403268 -0.791913 -0.267503 -0.136044 0.295905 0.221329 0.274797 0.260999 0.214029 0.268943 0.256576 0.258223 0.257914 0.211171 0.237656 0.240937 0.354484 0.262020 0.258741 0.420083</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">2.54775540e+00 1.73790529e-01 -7.42120836e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.4757 0.4417 -1.8863</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7593</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.2954 -116.7109 -139.5750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.2373 -0.2358 -9.6306</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1017 11.4829 -11.3812 13.2373 -0.2358 -9.6306</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">344.4383 -50.8329 -76.8394 74.1200 61.5793 -86.9865 40.1996 -11.7316 -16.2616 -9.5615</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8090.2186 -1347.7330 -1453.2413 310.3240 358.1190 158.8928 86.0388 236.7688 48.0892 -1376.2387 -1560.6046 -443.8706 -105.9552 125.3425 96.0726</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">-1391.8483193</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.388E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.006E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0755788,8.5372544,-8.4616756,9.8416316,-0.1753406,-7.1600913</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16Cl1N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.5477554 0.1737905 -0.7421208</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.83822699"
                        y3="0.13193785"
                        z3="1.58443004">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007487 0.000007609 0.000008773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018007 0.000012639 0.000006183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014997 0.000006578 0.000017682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000082755 -0.000019911 -0.000073137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006285 0.000000373 0.000052594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056971 -0.000059580 0.000023108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013355 0.000036885 0.000016862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000050050 -0.000003918 -0.000066870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024841 0.000004072 -0.000024117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000058890 0.000010150 -0.000003589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014661 0.000014025 0.000080418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000038082 -0.000010597 0.000020925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000022376 -0.000006731 -0.000010484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018137 0.000001177 0.000006777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000056388 -0.000031676 -0.000083641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000082692 0.000093056 0.000096807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000517 0.000003720 -0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000015892 0.000007665 0.000008743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008381 0.000000559 0.000003640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036135 -0.000042534 -0.000041229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010682 -0.000010055 -0.000005382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023801 -0.000009057 0.000005611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008083 -0.000005296 0.000037842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014823 -0.000004744 0.000004699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018882 -0.000013717 -0.000010193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019179 0.000021603 -0.000017106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000039580 -0.000023008 -0.000004821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001039 0.000008298 -0.000019550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000726 0.000016000 0.000012149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001512 -0.000000468 -0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005324 0.000001722 0.000000812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005810 0.000000133 0.000002501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003999 -0.000003766 0.000005491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000010 -0.000015485 -0.000010250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001520 -0.000001378 0.000001605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004009 -0.000002885 -0.000006985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000042476 0.000018542 -0.000035215</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46796336"
                        y3="0.75793107"
                        z3="-1.07113451"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.83753308"
                        y3="-1.06150165"
                        z3="-1.92306544"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.20447471"
                        y3="0.35037991"
                        z3="2.52488423"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.32240697"
                        y3="-1.4133186"
                        z3="0.10067053"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.54132893"
                        y3="-0.37638008"
                        z3="0.31307518"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.78298644"
                        y3="0.95151594"
                        z3="-1.20959714"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63213221"
                        y3="-1.02050675"
                        z3="1.20068613"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72089217"
                        y3="-1.59152535"
                        z3="0.56306081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8527806"
                        y3="-0.29318528"
                        z3="0.65216671"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.17399641"
                        y3="-2.533816"
                        z3="-0.74582724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.70236268"
                        y3="0.61853882"
                        z3="-0.43727441"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.11972472"
                        y3="-0.44585886"
                        z3="1.2597444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.79955265"
                        y3="1.39785317"
                        z3="-0.90277741"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.03470879"
                        y3="-0.22442526"
                        z3="-1.00061678"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72751363"
                        y3="0.56789643"
                        z3="1.39276375"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19672956"
                        y3="0.32534553"
                        z3="0.7922369"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.05397133"
                        y3="1.24106445"
                        z3="-0.26841465"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.59771211"
                        y3="2.36193879"
                        z3="-2.05138367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.53344175"
                        y3="1.73564944"
                        z3="1.04895157"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0202947"
                        y3="1.89851973"
                        z3="-0.22353034"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0683456"
                        y3="-0.35098249"
                        z3="1.87907515"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.94062868"
                        y3="-1.90975265"
                        z3="1.79135147"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.77470529"
                        y3="-1.78349931"
                        z3="1.64856461"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1821191"
                        y3="-2.41794738"
                        z3="0.00158881"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.23376689"
                        y3="-3.49128878"
                        z3="-0.18581377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.49895858"
                        y3="-2.65153616"
                        z3="-1.61098483"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18303452"
                        y3="-2.28319314"
                        z3="-1.11331338"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.25600477"
                        y3="-1.14566593"
                        z3="2.09098003"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.91313898"
                        y3="1.82731762"
                        z3="-0.60923031"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.54587094"
                        y3="2.8454698"
                        z3="-2.34170658"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.86837592"
                        y3="3.14867699"
                        z3="-1.78284843"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.17672504"
                        y3="1.84103724"
                        z3="-2.93066171"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.12277724"
                        y3="1.07819814"
                        z3="-2.16474837"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.70943542"
                        y3="2.47641845"
                        z3="1.82860702"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.60816635"
                        y3="2.76996829"
                        z3="-0.52210043"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.09950081"
                        y3="-0.06697396"
                        z3="-0.74170792"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6210999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096755</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16ClN3O3)]</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="Cl"
                        id="a1"
                        x3="-5.83823"
                        y3="0.13194"
                        z3="1.58443"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46796"
                        y3="0.75793"
                        z3="-1.07113"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.83753"
                        y3="-1.0615"
                        z3="-1.92307"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.20447"
                        y3="0.35038"
                        z3="2.52488"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.32241"
                        y3="-1.41332"
                        z3="0.10067"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.54133"
                        y3="-0.37638"
                        z3="0.31308"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.78299"
                        y3="0.95152"
                        z3="-1.2096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63213"
                        y3="-1.02051"
                        z3="1.20069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72089"
                        y3="-1.59153"
                        z3="0.56306"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85278"
                        y3="-0.29319"
                        z3="0.65217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1740"
                        y3="-2.53382"
                        z3="-0.74583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.70236"
                        y3="0.61854"
                        z3="-0.43727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.11972"
                        y3="-0.44586"
                        z3="1.25974"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.79955"
                        y3="1.39785"
                        z3="-0.90278"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.03471"
                        y3="-0.22443"
                        z3="-1.00062"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72751"
                        y3="0.5679"
                        z3="1.39276"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19673"
                        y3="0.32535"
                        z3="0.79224"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.05397"
                        y3="1.24106"
                        z3="-0.26842"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.59771"
                        y3="2.36194"
                        z3="-2.05138"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.53344"
                        y3="1.73565"
                        z3="1.04895"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.02029"
                        y3="1.89852"
                        z3="-0.22353"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.06835"
                        y3="-0.35098"
                        z3="1.87908"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.94063"
                        y3="-1.90975"
                        z3="1.79135"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.77471"
                        y3="-1.7835"
                        z3="1.64857"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18212"
                        y3="-2.41795"
                        z3="0.00159"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.23377"
                        y3="-3.49129"
                        z3="-0.18581"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.49896"
                        y3="-2.65154"
                        z3="-1.61099"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18304"
                        y3="-2.28319"
                        z3="-1.11331"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.25601"
                        y3="-1.14567"
                        z3="2.09098"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.91314"
                        y3="1.82732"
                        z3="-0.60923"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.54587"
                        y3="2.84547"
                        z3="-2.34171"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.86838"
                        y3="3.14868"
                        z3="-1.78285"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.17673"
                        y3="1.84104"
                        z3="-2.93066"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.12278"
                        y3="1.0782"
                        z3="-2.16475"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.70944"
                        y3="2.47642"
                        z3="1.82861"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.60817"
                        y3="2.76997"
                        z3="-0.5221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.0995"
                        y3="-0.06697"
                        z3="-0.74171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 Cl 1 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6210999999998</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/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31939.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=000096755-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">000096755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000260 0.000057 0.076603 0.025052</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.317558e-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">1806.6959263490</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.838227"
                                 y3="0.131938"
                                 z3="1.58443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.467963"
                                 y3="0.757931"
                                 z3="-1.071135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.837533"
                                 y3="-1.061502"
                                 z3="-1.923065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.204475"
                                 y3="0.35038"
                                 z3="2.524884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.322407"
                                 y3="-1.413319"
                                 z3="0.100671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.541329"
                                 y3="-0.37638"
                                 z3="0.313075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.782986"
                                 y3="0.951516"
                                 z3="-1.209597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.632132"
                                 y3="-1.020507"
                                 z3="1.200686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.720892"
                                 y3="-1.591525"
                                 z3="0.563061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.852781"
                                 y3="-0.293185"
                                 z3="0.652167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.173996"
                                 y3="-2.533816"
                                 z3="-0.745827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.702363"
                                 y3="0.618539"
                                 z3="-0.437274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.119725"
                                 y3="-0.445859"
                                 z3="1.259744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.799553"
                                 y3="1.397853"
                                 z3="-0.902777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.034709"
                                 y3="-0.224425"
                                 z3="-1.000617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.727514"
                                 y3="0.567896"
                                 z3="1.392764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.19673"
                                 y3="0.325346"
                                 z3="0.792237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.053971"
                                 y3="1.241064"
                                 z3="-0.268415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.597712"
                                 y3="2.361939"
                                 z3="-2.051384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.533442"
                                 y3="1.735649"
                                 z3="1.048952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.020295"
                                 y3="1.89852"
                                 z3="-0.22353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.068346"
                                 y3="-0.350982"
                                 z3="1.879075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.940629"
                                 y3="-1.909753"
                                 z3="1.791351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.774705"
                                 y3="-1.783499"
                                 z3="1.648565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.182119"
                                 y3="-2.417947"
                                 z3="0.001589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.233767"
                                 y3="-3.491289"
                                 z3="-0.185814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.498959"
                                 y3="-2.651536"
                                 z3="-1.610985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.183035"
                                 y3="-2.283193"
                                 z3="-1.113313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.256005"
                                 y3="-1.145666"
                                 z3="2.09098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.913139"
                                 y3="1.827318"
                                 z3="-0.60923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.545871"
                                 y3="2.84547"
                                 z3="-2.341707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.868376"
                                 y3="3.148677"
                                 z3="-1.782848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.176725"
                                 y3="1.841037"
                                 z3="-2.930662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.122777"
                                 y3="1.078198"
                                 z3="-2.164748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.709435"
                                 y3="2.476418"
                                 z3="1.828607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.608166"
                                 y3="2.769968"
                                 z3="-0.5221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.099501"
                                 y3="-0.066974"
                                 z3="-0.741708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 Cl 1 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6210999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.023589 0.000000 9.433750 3.868129 0.000000 8.100446 4.498819 4.709397 0.000000 6.522482 2.590780 3.247328 3.539721 0.000000 8.490683 3.501219 2.357425 2.352392 2.458449 0.000000 10.052166 4.257607 2.335628 4.098708 4.391452 2.371403 0.000000 5.345916 2.889803 4.668841 3.417480 1.508469 3.357619 5.402926 0.000000 7.820089 3.603002 2.776443 2.802427 1.483685 1.487342 3.723118 2.503867 0.000000 4.115048 2.447925 5.405662 4.514706 2.508045 4.407960 6.064430 1.523107 3.803257 0.000000 6.679809 3.320819 3.552873 4.967219 1.489459 3.626127 5.293423 2.507769 2.488313 3.129398 0.000000 4.629194 1.394616 5.063671 4.910160 2.918480 4.422873 5.549451 2.552407 4.195680 1.428547 3.516881 0.000000 2.798129 3.730141 6.782198 5.530071 3.758684 5.740082 7.463091 2.553787 5.022897 1.413367 4.130278 2.453921 0.000000 4.125806 2.423666 6.234272 6.155189 4.319286 5.757710 6.604784 3.869203 5.614222 2.484721 4.730349 1.424026 2.859769 0.000000 9.248700 3.638503 1.261145 3.667267 3.159571 1.411489 1.409407 4.350311 2.457675 5.159843 3.961564 4.844357 6.560131 6.056399 0.000000 8.578969 4.039553 3.696182 1.265930 3.373315 1.446392 2.834337 3.721174 2.522854 4.719009 4.755307 4.793268 5.935958 6.042086 2.539767 0.000000 1.832891 4.190822 7.666620 6.631600 4.891198 6.791425 8.250775 3.832037 6.224562 2.428229 5.169414 2.796342 1.404728 2.444473 7.470628 6.954467 0.000000 2.801208 3.706377 7.452013 6.911149 5.131731 6.815588 7.898579 4.356827 6.485673 2.836658 5.434321 2.438465 2.460446 1.414412 7.275518 7.014357 1.408511 0.000000 5.356583 2.840697 6.424819 6.931782 5.235552 6.284807 6.588718 5.087279 6.412140 3.861838 5.616698 2.538985 4.372619 1.513109 6.286299 6.590810 3.845874 2.560474 0.000000 9.522962 4.632704 4.140197 2.421466 4.596301 2.446726 2.403785 4.997142 3.819884 5.769316 5.932509 5.556119 7.004858 6.635524 2.879472 1.459922 7.861960 7.716794 6.898940 0.000000 10.177425 4.707848 3.612350 3.639742 4.974712 2.765946 1.387610 5.673992 4.252810 6.329569 6.124579 5.867951 7.660033 6.871854 2.466199 2.460538 8.427702 8.101113 6.881411 1.372138 0.000000 5.797547 3.176967 4.837896 2.464689 2.108072 3.043584 5.105796 1.107398 2.544054 2.166299 3.415558 2.995906 3.115042 4.272776 4.235280 2.982896 4.322290 4.799118 5.404271 4.244527 5.118417 0.000000 5.310159 3.941291 5.365717 3.941821 2.167973 4.081735 6.285307 1.111222 2.948501 2.177855 2.722949 3.455325 2.678442 4.653405 5.141860 4.444422 4.073830 4.884996 5.979957 5.818713 6.570651 1.788390 0.000000 7.850462 4.345710 3.795711 2.346503 2.154572 2.085960 4.436506 2.564297 1.103662 4.046295 3.177031 4.712803 5.088802 6.128147 3.322121 2.549968 6.390506 6.840779 7.070524 3.979585 4.701561 2.345651 2.722015 0.000000 8.563483 4.273157 2.444137 3.745818 2.116040 2.096199 3.922120 3.363136 1.100434 4.606331 2.474537 4.949954 5.794966 6.339973 2.557903 3.338874 6.988598 7.235336 7.064616 4.491704 4.696963 3.586348 3.634978 1.811364 0.000000 6.904456 4.346782 4.284249 5.296350 2.170107 4.201512 6.076261 2.861091 2.826766 3.681207 1.110829 4.371578 4.437684 5.567854 4.692466 5.266695 5.588234 6.082429 6.582467 6.560289 6.866477 3.762002 2.628705 3.211768 2.650224 0.000000 7.623538 3.584807 2.845089 5.387550 2.119934 3.612425 4.891618 3.441673 2.709838 4.026706 1.102372 4.113005 5.118688 5.270606 3.562786 4.934948 6.056963 6.138730 5.909167 5.960767 5.918433 4.218400 3.768096 3.606339 2.342645 1.809195 0.000000 5.897583 3.124347 4.279392 5.625603 2.120564 4.420566 5.927392 2.693039 3.423657 2.743285 1.102732 3.024364 3.571829 4.025861 4.694741 5.449910 4.417913 4.623474 4.945558 6.562898 6.734470 3.732339 2.938587 4.077486 3.547594 1.794675 1.792333 0.000000 2.925190 4.625563 7.297318 5.678316 4.103413 6.112432 8.052290 2.773625 5.225211 2.183104 4.412846 3.452288 1.095105 3.954797 7.069635 6.263090 2.176137 3.449634 5.467707 7.448784 8.220010 3.292050 2.456537 5.090246 5.963006 4.451928 5.483789 3.982294 0.000000 2.922712 4.595273 8.375223 7.916088 6.198115 7.827900 8.760711 5.450956 7.554675 3.931087 6.441865 3.435083 3.446263 2.176662 8.217732 7.998356 2.175608 1.094540 2.779718 8.608293 8.942040 5.865891 5.958970 7.928612 8.290842 7.096716 7.096087 5.573516 4.344636 0.000000 5.294592 3.930101 7.495835 7.935721 6.250285 7.381205 7.653815 5.998683 7.474182 4.656285 6.546227 3.461879 4.897438 2.173271 7.384227 7.647809 4.073849 2.670360 1.103220 7.927480 7.913928 6.334468 6.817742 8.102972 8.124313 7.468094 6.863795 5.778852 5.971759 2.430541 0.000000 6.016560 2.860657 6.315920 6.555542 5.399906 6.021995 6.090486 5.273696 6.391842 4.216154 6.019723 2.870493 4.872774 2.169562 6.002495 6.153629 4.474762 3.272510 1.105893 6.260621 6.218586 5.375630 6.262853 7.026592 7.111823 7.022223 6.267079 5.515721 5.947557 3.520504 1.793947 0.000000 6.059181 2.747877 5.880711 7.154017 5.101517 6.139935 6.266695 5.257589 6.259393 4.182883 5.284294 2.817180 4.866071 2.167174 5.928765 6.660665 4.498635 3.312337 1.105305 6.960922 6.762760 5.690675 6.155791 7.051268 6.762881 6.304203 5.392962 4.615133 5.941559 3.588481 1.797308 1.767054 0.000000 10.685193 4.730059 2.507704 5.118813 5.077656 3.279692 1.021675 6.191920 4.509702 6.747073 5.789839 6.093251 8.154982 7.043678 2.058135 3.855264 8.861419 8.395345 6.842939 3.332780 2.109919 5.996713 7.086371 5.314519 4.547769 6.616333 5.229687 6.368368 8.803591 9.199380 7.871641 6.350326 6.391578 0.000000 9.834331 5.367714 5.229927 2.696246 5.439465 3.435079 3.400209 5.609989 4.701497 6.323999 6.841870 6.154144 7.449881 7.140776 3.969171 2.190111 8.258851 8.135974 7.405912 1.089759 2.154499 4.718937 6.392416 4.682146 5.442931 7.431034 6.959444 7.432702 7.855297 8.984050 8.376585 6.678811 7.596133 4.251206 0.000000 10.978333 5.487879 4.447247 4.573428 6.021251 3.856013 2.111952 6.693012 5.341961 7.246078 7.144876 6.667730 8.557851 7.543336 3.416304 3.471697 9.232002 8.799689 7.377661 2.166345 1.092775 6.113570 7.618462 5.785702 5.751036 7.922168 6.889409 7.708565 9.165455 9.568251 8.354938 6.608971 7.259396 2.407484 2.533715 0.000000 6.380211 1.054043 3.143487 3.908417 1.603725 2.677839 3.850234 2.284164 2.579842 2.409453 2.481960 1.951748 3.809564 3.252103 2.950808 3.444631 4.578701 4.380217 3.858734 4.271752 4.416367 2.641465 3.300620 3.386174 3.227516 3.485114 2.755934 2.587396 4.521849 5.360266 4.932653 3.911128 3.689611 4.418508 5.109500 5.331466 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16ClN3O3</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="Cl"
                                 id="a1"
                                 x3="5.618111"
                                 y3="-0.685733"
                                 z3="-0.635647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.03341"
                                 y3="1.262252"
                                 z3="0.50457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.372666"
                                 y3="0.280467"
                                 z3="2.05285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.293417"
                                 y3="-1.510647"
                                 z3="-2.166813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.684286"
                                 y3="-1.183432"
                                 z3="0.968989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.852522"
                                 y3="-0.639745"
                                 z3="-0.054306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.206953"
                                 y3="1.298669"
                                 z3="0.123501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3777"
                                 y3="-1.555672"
                                 z3="-0.035551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.035821"
                                 y3="-1.685116"
                                 z3="0.618291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.554726"
                                 y3="-0.589945"
                                 z3="0.007278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.29223"
                                 y3="-1.459457"
                                 z3="2.379162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.319411"
                                 y3="0.802652"
                                 z3="0.221867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.870369"
                                 y3="-1.040995"
                                 z3="-0.244205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.382439"
                                 y3="1.748018"
                                 z3="0.157801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4652"
                                 y3="0.306286"
                                 z3="0.79537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.917126"
                                 y3="-0.634337"
                                 z3="-1.499245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.912959"
                                 y3="-0.101427"
                                 z3="-0.303183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.688074"
                                 y3="1.275843"
                                 z3="-0.112253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.091349"
                                 y3="3.216366"
                                 z3="0.378532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.729203"
                                 y3="0.436775"
                                 z3="-2.069003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.331266"
                                 y3="1.364602"
                                 z3="-1.256956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.106117"
                                 y3="-1.515536"
                                 z3="-1.03086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.723494"
                                 y3="-2.599507"
                                 z3="0.124602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.99018"
                                 y3="-2.538945"
                                 z3="-0.079536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.564164"
                                 y3="-1.968571"
                                 z3="1.541037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.198225"
                                 y3="-2.546833"
                                 z3="2.585852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.046345"
                                 y3="-1.018005"
                                 z3="3.051215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.682092"
                                 y3="-0.982913"
                                 z3="2.578211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.071243"
                                 y3="-2.105684"
                                 z3="-0.403401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.522273"
                                 y3="1.982515"
                                 z3="-0.164656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.016914"
                                 y3="3.816506"
                                 z3="0.362514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.406172"
                                 y3="3.60404"
                                 z3="-0.398153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.578853"
                                 y3="3.373116"
                                 z3="1.345215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.633257"
                                 y3="1.999682"
                                 z3="0.732324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.816063"
                                 y3="0.483388"
                                 z3="-3.154294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.927771"
                                 y3="2.191873"
                                 z3="-1.649336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.516167"
                                 y3="0.39575"
                                 z3="0.745704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 Cl 1 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.6210999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5396191 0.1419653 0.1365205</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= 13203 NPrTT= 66918 LenC2= 11525 LenP2D= 36648.</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= 250 RedAO= T EigKep= 4.91D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.39925811394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.00110863674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.398149477204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.68389635900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.682787722266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.79983464046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115938281455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.82854681543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028712174976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84679816298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018251347552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84812799343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001329830445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84820564708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077653654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84823989110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034244013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84824206215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002171053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833140472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089342566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833100754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000397180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833165294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000645405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833180166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833187304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833187692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833187708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833187714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1391.84833187717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1391.84833188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.386195035169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.881090459783e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.296351166389e+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=500327036.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209536 IEndB=      209536 NGot=   939524096 MDV=   447103561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103561 LenY=   447040620</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523472 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=500128538.</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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.70D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.22D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.46D-01 1.60D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.00D-04 3.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 9.07D-08 2.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.62D-12 3.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.60D-15 4.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 547 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 188.81 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">229.461 -23.735 185.212 -11.291 7.700 151.755</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">383.843 -76.170 373.990 -49.381 56.013 306.948</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">PT3607.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T02:35:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.68624 -18.77119 -18.76382 -18.75077 -14.08885 -14.07726 -14.03667 -10.06759 -10.03471 -9.99947 -9.98412 -9.95137 -9.94731 -9.94150 -9.94028 -9.92824 -9.91392 -9.90911 -9.90736 -9.90380 -9.88117 -9.16527 -6.99093 -6.97725 -6.97715 -1.00915 -0.97374 -0.93741 -0.91779 -0.89182 -0.85188 -0.79275 -0.74849 -0.74596 -0.71381 -0.68774 -0.66618 -0.64014 -0.62720 -0.62141 -0.61302 -0.57369 -0.54861 -0.53565 -0.52793 -0.51559 -0.48220 -0.46859 -0.45959 -0.44283 -0.43785 -0.43693 -0.42988 -0.41245 -0.40522 -0.39277 -0.38898 -0.37973 -0.37659 -0.37398 -0.37274 -0.36736 -0.36230 -0.35278 -0.34680 -0.34225 -0.33436 -0.32792 -0.32236 -0.30948 -0.30351 -0.28686 -0.26361 -0.25654 -0.25358 -0.24787 -0.23780 -0.23435 -0.21625 -0.20930 -0.17549</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.09879 -0.05684 -0.03480 -0.02044 -0.00143 0.01894 0.03234 0.05762 0.07067 0.07344 0.08482 0.09416 0.09675 0.10077 0.10662 0.11175 0.12209 0.12444 0.13086 0.13502 0.13927 0.14235 0.15004 0.15384 0.16123 0.16707 0.17273 0.18463 0.18561 0.18961 0.19334 0.20548 0.21329 0.21885 0.22883 0.23009 0.23748 0.24294 0.25507 0.25887 0.26508 0.27020 0.28136 0.28407 0.28878 0.29852 0.30288 0.30976 0.31543 0.32444 0.32700 0.33137 0.33538 0.34463 0.34954 0.35414 0.36345 0.36810 0.37156 0.37763 0.38579 0.39166 0.40070 0.40901 0.41727 0.41991 0.43042 0.44367 0.45179 0.45463 0.46552 0.47147 0.47665 0.47902 0.49662 0.50534 0.51731 0.53020 0.54201 0.54570 0.56005 0.56263 0.57507 0.60987 0.62094 0.63066 0.64210 0.65092 0.67367 0.68050 0.69075 0.70281 0.71308 0.73519 0.75119 0.75355 0.75708 0.76945 0.79087 0.80056 0.80453 0.81293 0.81456 0.83101 0.86543 0.87670 0.88574 0.89611 0.90624 0.90733 0.91900 0.94106 0.94748 0.97065 0.98586 1.00394 1.01705 1.03640 1.05558 1.07536 1.08918 1.10310 1.11412 1.12226 1.13710 1.14487 1.16830 1.17576 1.18482 1.20635 1.21051 1.25497 1.27967 1.29107 1.31759 1.34199 1.37147 1.38008 1.39940 1.51360 1.56020 1.70293 1.70566 1.81890 5.89270 5.92530 5.92696 8.83064 22.27902 22.31003 22.37137 22.48158 22.50534 22.53480 22.57295 22.59612 22.64253 22.64686 22.65616 22.68704 22.71652 22.79943 31.41194 31.48106 31.52223 41.52922 41.54961 41.60069 217.73312</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.089771 -0.433558 -0.255991 -0.258774 -0.216013 -0.204845 -0.363024 -0.511968 -0.379684 0.365575 -0.631205 -0.055014 -0.443121 0.378993 0.234058 0.260082 -0.090759 -0.403327 -0.791927 -0.267482 -0.136123 0.295866 0.221319 0.274816 0.261017 0.214036 0.268957 0.256582 0.258208 0.257918 0.211175 0.237662 0.240945 0.354485 0.262018 0.258741 0.420131</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.089771 -0.013427 -0.255991 -0.258774 -0.216013 -0.204845 -0.008539 0.005217 0.156149 0.365575 0.108371 -0.055014 -0.184913 0.378993 0.234058 0.260082 -0.090759 -0.145409 -0.102145 -0.005464 0.122618</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">-2.60267308e+00 4.94019289e-01 2.30779906e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29461232e+02 -2.37350442e+01 1.85212283e+02 -1.12909346e+01 7.69990830e+00 1.51755406e+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">-2.9224 -1.4682 -0.0012 0.0006 0.0011 7.4193 12.2457 26.3990 31.1477</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">12.0048 26.3849 31.1437 74.2362 80.9966 84.0363 97.9559 119.7066 147.9114 174.0932 179.2685 196.7091 232.5276 234.1552 245.4624 265.3102 299.1863 328.6686 345.6113 358.6151 375.0651 388.7444 421.7653 438.4147 480.3844 491.4405 505.7069 522.7382 543.7704 550.6017 556.2164 559.0906 636.1189 650.8168 698.7440 706.4623 711.0548 741.8516 748.4729 802.4148 820.8902 851.9929 856.7793 868.7998 874.6334 904.3936 947.9881 962.7286 969.1722 1008.8655 1022.5657 1045.9674 1052.6463 1057.0426 1092.6030 1099.1977 1101.8601 1137.0548 1148.8836 1177.7644 1216.0736 1220.1569 1228.1398 1242.1453 1267.4253 1295.7881 1324.1087 1341.8654 1362.4255 1372.7756 1374.5927 1398.0417 1401.4736 1415.2260 1429.4837 1439.7625 1448.7520 1452.8425 1459.6799 1467.3692 1478.2196 1480.3411 1485.6365 1517.5422 1587.4639 1595.0915 1625.5397 1643.3402 1666.5619 2514.1680 2945.2079 2948.9996 2982.2548 3019.9156 3036.5963 3060.1814 3063.1991 3092.5074 3109.6173 3113.9097 3146.7009 3154.8883 3179.4607 3221.1024 3562.1641</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">6.9999 5.5322 8.2946 1.8836 1.7565 4.2508 3.9109 9.3800 6.5389 5.1836 3.8154 5.6693 1.8689 3.3258 1.5998 3.3309 4.2370 3.4344 7.0136 6.1801 5.2791 3.4648 4.7636 3.0365 4.4944 3.8629 3.3160 7.5235 4.6958 5.1409 3.6844 5.0541 1.5056 5.0039 3.1870 3.3939 4.7014 4.8844 6.0682 1.8079 4.2265 5.4713 6.9197 1.4842 1.3463 2.4046 1.2910 2.6680 1.9987 2.2916 2.1518 1.5205 2.5639 2.4607 1.4471 3.3866 1.6255 2.0321 1.3080 1.9319 3.4605 1.7939 1.4043 2.2690 1.9747 1.9460 1.7016 1.9121 4.1065 1.5959 1.4348 1.2842 1.4249 3.0269 1.1777 2.3905 2.1396 1.0463 1.2082 1.1089 1.1351 1.1418 1.0549 1.7004 6.5087 5.8887 3.4362 7.3858 5.8492 1.0698 1.0613 1.0471 1.0364 1.0986 1.0614 1.0966 1.0876 1.1004 1.1033 1.1032 1.0925 1.0926 1.0922 1.0981 1.0787</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0006 0.0023 0.0047 0.0061 0.0068 0.0177 0.0221 0.0792 0.0843 0.0926 0.0722 0.1292 0.0595 0.1074 0.0568 0.1381 0.2235 0.2186 0.4936 0.4683 0.4375 0.3085 0.4993 0.3439 0.6111 0.5497 0.4996 1.2113 0.8181 0.9183 0.6716 0.9308 0.3590 1.2487 0.9168 0.9980 1.4005 1.5838 2.0029 0.6858 1.6780 2.3400 2.9928 0.6600 0.6068 1.1588 0.6836 1.4570 1.1061 1.3742 1.3256 0.9801 1.6738 1.6199 1.0178 2.4108 1.1628 1.5480 1.0172 1.5789 3.0152 1.5736 1.2480 2.0626 1.8689 1.9251 1.7578 2.0285 4.4910 1.7719 1.5973 1.4788 1.6490 3.5720 1.4179 2.9196 2.6459 1.3011 1.5167 1.4067 1.4614 1.4743 1.3718 2.3072 9.6640 8.8276 5.3496 11.7518 9.5718 3.9843 5.4242 5.3654 5.4306 5.9032 5.7663 6.0504 6.0127 6.2006 6.2860 6.3028 6.3733 6.4072 6.5049 6.7130 8.0642</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.5281 0.5524 1.5319 1.9227 4.8563 9.1357 2.2377 0.3924 1.4778 0.3955 5.7975 0.4404 0.2514 1.2488 0.6109 7.0071 14.8763 0.8608 1.8125 13.7938 13.3303 11.5276 20.9916 0.6797 5.9911 2.3828 3.7649 6.4810 3.3945 14.6675 5.4447 12.6446 42.2133 37.1774 26.4622 23.9644 54.5162 8.9226 8.5343 29.3806 79.5469 5.7887 41.0205 28.9541 17.5742 20.7694 0.0209 9.4939 59.3689 72.8058 7.1089 6.0051 5.1015 6.1421 10.5759 21.2040 9.6211 39.8006 70.6462 27.7939 98.0623 23.4129 53.9146 10.3183 3.8061 10.2142 94.9697 72.6613 17.4955 9.5422 5.0926 23.9762 36.6787 10.3299 21.6476 112.3443 13.9277 14.2331 41.1110 13.0553 46.5242 35.0127 19.2155 80.2339 180.9856 8.1301 37.1690 450.4329 214.0575 1303.8320 22.1218 73.7417 28.0682 5.7714 14.5756 16.4668 16.0951 20.4436 4.6936 6.4484 3.2732 3.2318 4.4715 1.9057 97.3823</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-0.467963"
                        y3="0.757931"
                        z3="-1.071135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.837533"
                        y3="-1.061502"
                        z3="-1.923065"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.204475"
                        y3="0.35038"
                        z3="2.524884"/>
                  <atom elementType="N"
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                        x3="0.322407"
                        y3="-1.413319"
                        z3="0.100671"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.541329"
                        y3="-0.37638"
                        z3="0.313075"/>
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                        id="a7"
                        x3="3.782986"
                        y3="0.951516"
                        z3="-1.209597"/>
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                        id="a8"
                        x3="-0.632132"
                        y3="-1.020507"
                        z3="1.200686"/>
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                        x3="1.720892"
                        y3="-1.591525"
                        z3="0.563061"/>
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                        z3="-0.745827"/>
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                        x3="-3.119725"
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                        z3="1.259744"/>
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                        id="a14"
                        x3="-2.799553"
                        y3="1.397853"
                        z3="-0.902777"/>
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                        x3="3.034709"
                        y3="-0.224425"
                        z3="-1.000617"/>
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                        x3="2.727514"
                        y3="0.567896"
                        z3="1.392764"/>
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                        z3="-0.268415"/>
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                        x3="-2.597712"
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                        z3="-2.051384"/>
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                        id="a20"
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                        y3="1.735649"
                        z3="1.048952"/>
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                        id="a21"
                        x3="4.020295"
                        y3="1.89852"
                        z3="-0.22353"/>
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                        id="a22"
                        x3="-0.068346"
                        y3="-0.350982"
                        z3="1.879075"/>
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                        id="a23"
                        x3="-0.940629"
                        y3="-1.909753"
                        z3="1.791351"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.774705"
                        y3="-1.783499"
                        z3="1.648565"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.182119"
                        y3="-2.417947"
                        z3="0.001589"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.233767"
                        y3="-3.491289"
                        z3="-0.185814"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.498959"
                        y3="-2.651536"
                        z3="-1.610985"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.183035"
                        y3="-2.283193"
                        z3="-1.113313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.256005"
                        y3="-1.145666"
                        z3="2.09098"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.913139"
                        y3="1.827318"
                        z3="-0.60923"/>
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                        id="a31"
                        x3="-3.545871"
                        y3="2.84547"
                        z3="-2.341707"/>
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                        id="a32"
                        x3="-1.868376"
                        y3="3.148677"
                        z3="-1.782848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.176725"
                        y3="1.841037"
                        z3="-2.930662"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.122777"
                        y3="1.078198"
                        z3="-2.164748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.709435"
                        y3="2.476418"
                        z3="1.828607"/>
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                        id="a36"
                        x3="4.608166"
                        y3="2.769968"
                        z3="-0.5221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.099501"
                        y3="-0.066974"
                        z3="-0.741708"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.6210999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16ClN3O3/c1-9-5-11(15)6-10(13(9)20)7-17(2)8-18-12(19)3-4-16-14(18)21/h3-6,16,20H,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,11,20,21,18,13,8,9,14,10,17,16,12,15,1,7,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:37ClOO1O1NNNCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s6;s8;s5;s2s10;s10;s12;s3s6s7;s4s6;s1s13;s14s17;s14;s16;s7s20;s8;s8;s9;s9;s11;s11;s11;s13;s18;s19;s19;s19;s7;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
