<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115945</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-Aug-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="7.9859"
                        y3="1.4740"
                        z3="-0.4525"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.2109"
                        y3="1.8133"
                        z3="1.2121"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.9172"
                        y3="1.1241"
                        z3="-0.8711"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.2682"
                        y3="-1.3582"
                        z3="0.5749"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.4227"
                        y3="-0.5300"
                        z3="0.0928"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0673"
                        y3="-0.5836"
                        z3="-0.6260"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8538"
                        y3="-2.2349"
                        z3="0.9332"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3053"
                        y3="0.2857"
                        z3="-0.3922"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1172"
                        y3="-1.4201"
                        z3="1.2199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4827"
                        y3="-2.1430"
                        z3="0.3567"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.7337"
                        y3="-0.0577"
                        z3="-0.0353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6646"
                        y3="-1.2687"
                        z3="0.0314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0128"
                        y3="1.3234"
                        z3="-0.0136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.8142"
                        y3="-0.9491"
                        z3="-0.1900"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8928"
                        y3="-0.1221"
                        z3="0.7792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5096"
                        y3="-1.6225"
                        z3="-1.0111"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9881"
                        y3="0.6872"
                        z3="0.4784"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.3197"
                        y3="1.7940"
                        z3="-0.1416"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.1210"
                        y3="-0.4783"
                        z3="-0.3177"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.6050"
                        y3="-0.8132"
                        z3="-1.3120"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.8443"
                        y3="0.3417"
                        z3="-0.5672"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.3738"
                        y3="0.8932"
                        z3="-0.2936"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.5995"
                        y3="3.0174"
                        z3="0.7530"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.1444"
                        y3="0.8274"
                        z3="-0.2078"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7359"
                        y3="0.0972"
                        z3="-0.9263"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2520"
                        y3="-1.2549"
                        z3="-1.4764"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0570"
                        y3="-2.9552"
                        z3="0.1292"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.6066"
                        y3="-2.8110"
                        z3="1.8332"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5650"
                        y3="0.7707"
                        z3="-1.3416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0719"
                        y3="1.0713"
                        z3="0.3379"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9807"
                        y3="-0.8182"
                        z3="2.1277"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.9371"
                        y3="-2.1204"
                        z3="1.4167"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.7344"
                        y3="-2.7049"
                        z3="1.2657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.3242"
                        y3="-2.8815"
                        z3="-0.4409"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2190"
                        y3="2.0548"
                        z3="0.1159"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.6401"
                        y3="-2.0222"
                        z3="-0.2247"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.2424"
                        y3="0.1515"
                        z3="1.6060"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.3347"
                        y3="-2.5197"
                        z3="-1.5978"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.5025"
                        y3="2.8653"
                        z3="-0.1183"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.9322"
                        y3="-1.1916"
                        z3="-0.4385"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.2675"
                        y3="-1.0881"
                        z3="-2.1283"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.9590"
                        y3="3.2744"
                        z3="-0.2484"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.5096"
                        y3="2.9156"
                        z3="0.7465"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.8718"
                        y3="3.8234"
                        z3="1.4398"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.8996"
                        y3="1.5406"
                        z3="-0.5495"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.0314"
                        y3="0.9299"
                        z3="0.8760"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.4800"
                        y3="-0.1842"
                        z3="-0.4569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.66849999999977</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/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/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-8392.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=000115945.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">000115945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="47">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">22 17 23 21 24 6 7 10 8 9 11 8 25 26 9 27 28 29 30 31 32 12 33 34 13 14 15 16 18 35 19 36 17 37 20 38 21 22 39 22 40 21 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7209 1.3624 1.4263 1.3622 1.4262 1.4679 1.4683 1.4624 1.466 1.4683 1.3994 1.5307 1.0949 1.0991 1.5304 1.0984 1.0968 1.0973 1.0976 1.0977 1.0961 1.5057 1.0979 1.0985 1.4092 1.4093 1.3878 1.3878 1.3949 1.0871 1.3949 1.0877 1.3947 1.087 1.3948 1.0862 1.3949 1.3949 1.087 1.3948 1.0869 1.3949 1.0867 1.0946 1.0947 1.0934 1.0935 1.0945 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">17 21 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 4 12 12 33 5 5 13 10 10 15 11 11 18 11 11 19 12 12 17 12 12 20 2 2 15 13 13 22 14 14 22 16 16 21 3 3 17 1 1 18 2 2 2 42 42 43 3 3 3 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">23 24 7 10 10 9 11 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 16 16 18 35 35 19 36 36 17 37 37 20 38 38 15 21 21 22 39 39 22 40 40 21 41 41 17 20 20 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">117.0225 117.0314 109.8809 110.5449 110.5244 115.6366 119.7358 118.0209 111.0745 112.6334 110.4329 106.3845 109.2169 106.9088 111.017 110.7501 109.9764 109.4829 108.1784 107.3298 110.5486 110.5963 109.8933 108.0763 109.6396 108.0294 110.53 109.1645 111.6848 110.1321 108.1188 107.149 111.8712 109.9697 110.4445 107.2236 110.2896 106.8681 120.9926 120.9885 118.0188 119.4987 119.4852 121.016 120.9831 121.1039 117.9085 120.9881 120.3199 118.6875 119.495 121.2951 119.2037 119.493 121.2178 119.2892 119.4671 120.5334 119.9995 120.009 119.2135 120.7772 120.0064 119.2006 120.7928 119.996 119.6091 120.3949 120.5582 119.4414 120.0005 120.0021 120.0033 119.9946 110.6036 110.4989 108.2625 110.0849 108.6506 108.6777 108.2552 110.6233 110.5032 108.6421 108.6584 110.0948</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">23 23 17 17 17 24 24 21 21 21 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 33 33 34 34 5 5 14 14 5 5 13 13 10 10 16 16 10 10 15 15 11 11 35 35 11 11 36 36 12 12 37 37 12 12 38 38 2 2 15 15 13 13 39 39 14 14 40 40 16 16 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">17 17 23 23 23 21 21 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">15 21 42 43 44 17 20 45 46 47 8 25 26 8 25 26 9 27 28 9 27 28 12 33 34 12 33 34 6 29 30 6 29 30 7 31 32 7 31 32 13 14 13 14 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 15 16 15 16 15 16 18 35 18 35 19 36 19 36 17 37 17 37 20 38 20 38 22 39 22 39 22 40 22 40 2 21 2 21 21 41 21 41 3 20 3 20 1 19 1 19 1 18 1 18 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">89.937 -90.0082 60.9575 -61.1989 179.8934 -90.0007 90.023 179.5904 60.6579 -61.5274 -60.019 -179.2413 61.3123 177.7268 58.5046 -60.9418 60.045 -61.8012 179.7323 -177.6887 60.4651 -58.0014 -60.001 -179.0358 63.2575 178.1229 59.088 -58.6186 -49.5974 -169.2581 71.5583 159.4471 39.7863 -79.3973 49.6461 -71.6351 170.0624 -158.8786 79.8402 -38.4624 29.994 -149.9991 -120.2825 59.7245 53.7808 174.9481 -67.5252 176.6812 -62.1515 55.3752 -68.2608 52.9066 170.4333 -53.8195 66.8866 -176.3454 68.7633 -170.5306 -53.7625 -174.5743 -53.8682 62.8998 -45.0485 134.9993 75.5973 -104.3549 -168.3945 11.6532 -179.9861 0.7965 0.0072 -179.2102 179.9995 0.7852 0.0062 -179.2081 -179.9567 -0.8664 -0.0053 179.085 179.9571 0.0179 0.0056 -179.9336 -0.0126 -179.8379 179.2291 -0.5962 -0.0142 -179.8221 179.2126 -0.5952 -179.9416 0.0039 0.9489 -179.1056 -0.0045 179.9608 179.9359 -0.0988 -0.0341 179.942 -179.979 -0.0029 179.9611 0.0045 -0.2164 179.8271 -179.9478 0.0087 -0.143 179.8135 179.9796 0.0032 0.0145 -179.9619</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">261</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 94967 LenC2= 14985 LenP2D= 46321.</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= 294 RedAO= T EigKep= 4.27D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 12 out of a maximum of 261</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="135">0.00187 0.00654 0.00661 0.00833 0.01007 0.01061 0.01236 0.01343 0.01411 0.01625 0.01921 0.01944 0.02018 0.02062 0.02100 0.02124 0.02134 0.02156 0.02157 0.02158 0.02160 0.02162 0.02166 0.02173 0.02200 0.02205 0.02223 0.02293 0.02500 0.02858 0.03536 0.04357 0.04572 0.04819 0.04916 0.05472 0.05743 0.06139 0.06188 0.06572 0.07943 0.08926 0.09033 0.09099 0.09175 0.09199 0.09900 0.10125 0.10179 0.10192 0.10742 0.10785 0.12638 0.13333 0.14368 0.15022 0.15811 0.15956 0.15986 0.15999 0.16000 0.16000 0.16009 0.16052 0.16064 0.16074 0.16129 0.16204 0.16755 0.17607 0.20531 0.21913 0.22024 0.22331 0.22510 0.22558 0.23433 0.23602 0.23908 0.24502 0.24707 0.24993 0.25003 0.26373 0.28003 0.28348 0.29534 0.32269 0.32459 0.32603 0.33496 0.33798 0.33856 0.33919 0.33939 0.33950 0.33990 0.34037 0.34137 0.34186 0.34274 0.34287 0.34300 0.34418 0.34434 0.34472 0.34916 0.35054 0.35161 0.35173 0.35190 0.35220 0.35260 0.35529 0.35797 0.36138 0.38364 0.39298 0.39350 0.41551 0.41791 0.42538 0.42744 0.44139 0.45619 0.45831 0.46458 0.46529 0.46573 0.47176 0.47337 0.47915 0.50999 0.52286 0.52923</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.36750379D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00153777 0.00000096</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
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                     </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">0.000060 0.000011 0.005717 0.001538</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">-1.353801e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">22 17 23 21 24 6 7 10 8 9 11 8 25 26 9 27 28 29 30 31 32 12 33 34 13 14 15 16 18 35 19 36 17 37 20 38 21 22 39 22 40 21 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8291 1.4167 1.4813 1.4157 1.4819 1.4802 1.4798 1.482 1.4771 1.4826 1.4153 1.5385 1.1044 1.1201 1.5373 1.1202 1.106 1.1036 1.1147 1.1139 1.1006 1.5257 1.1091 1.1199 1.4297 1.4305 1.416 1.4162 1.4113 1.0929 1.4079 1.0938 1.4087 1.0945 1.4128 1.0966 1.4266 1.405 1.0943 1.4084 1.0942 1.4104 1.0948 1.1049 1.1068 1.1007 1.1007 1.1049 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">17 21 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 4 12 12 33 5 5 13 10 10 15 11 11 18 11 11 19 12 12 17 12 12 20 2 2 15 13 13 22 14 14 22 16 16 21 3 3 17 1 1 18 2 2 2 42 42 43 3 3 3 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">23 24 7 10 10 9 11 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 16 16 18 35 35 19 36 36 17 37 37 20 38 38 15 21 21 22 39 39 22 40 40 21 41 41 17 20 20 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">114.5868 114.6049 109.7481 113.0257 113.1378 112.9605 119.5889 120.0583 110.9925 108.9043 111.0054 108.9645 108.91 107.9931 109.9719 111.7365 108.9514 109.0423 108.9095 108.1705 111.0402 109.1212 111.2876 107.9017 109.066 108.3246 111.3113 109.9771 110.1113 108.5095 108.9724 107.876 113.0349 106.826 112.1067 109.0917 109.0713 106.4413 121.7153 120.9987 117.2543 120.3632 120.7561 118.8543 121.4135 120.697 117.8736 121.5115 120.5081 117.9553 120.9086 119.8817 119.1949 120.5791 119.7843 119.6328 118.1937 121.8524 119.9035 119.5149 120.0482 120.43 119.4797 120.117 120.398 120.4276 121.4734 118.0983 122.2932 118.4035 119.2451 119.6764 119.5029 120.8203 111.0643 110.0308 105.4562 109.7712 110.5944 109.8477 105.408 111.0462 110.0321 110.6129 109.8916 109.7732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">23 23 17 17 17 24 24 21 21 21 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 33 33 34 34 5 5 14 14 5 5 13 13 10 10 16 16 10 10 15 15 11 11 35 35 11 11 36 36 12 12 37 37 12 12 38 38 2 2 15 15 13 13 39 39 14 14 40 40 16 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">17 17 23 23 23 21 21 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">15 21 42 43 44 17 20 45 46 47 8 25 26 8 25 26 9 27 28 9 27 28 12 33 34 12 33 34 6 29 30 6 29 30 7 31 32 7 31 32 13 14 13 14 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 15 16 15 16 15 16 18 35 18 35 19 36 19 36 17 37 17 37 20 38 20 38 22 39 22 39 22 40 22 40 2 21 2 21 21 41 21 41 3 20 3 20 1 19 1 19 1 18 1 18 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">118.1082 -64.4782 57.1758 -64.5762 177.0156 -64.3675 118.4308 177.2843 57.461 -64.2824 -59.6263 -179.5826 61.6501 173.0572 53.101 -65.6663 59.9741 -61.2646 179.2727 -172.7722 65.9891 -53.4736 -70.3158 169.6908 53.4596 164.173 44.1796 -72.0515 -51.5707 -170.3827 70.1313 158.4184 39.6064 -79.8796 52.637 -67.654 173.5999 -157.5079 82.2011 -36.545 3.0979 -174.7982 -144.7785 37.3253 54.9633 174.5066 -68.0278 174.8837 -65.573 51.8926 -67.5363 52.007 169.4726 -56.3601 64.7931 -177.988 66.4789 -172.368 -55.149 -175.6843 -54.5311 62.6878 -39.5219 142.3672 79.1649 -98.946 -164.9503 16.9387 -177.1176 4.3626 0.8539 -177.666 177.6324 -0.5081 -0.3544 -178.4949 -177.4592 3.9474 0.6874 -177.906 176.0605 -3.2246 -2.0786 178.6364 -0.7371 -179.7846 177.823 -1.2244 -0.2559 -179.4243 177.9304 -1.238 179.3815 1.9158 -2.0156 -179.4813 0.8525 -178.8264 -179.8614 0.4597 2.3211 179.5001 179.6915 -3.1296 -179.6847 0.0952 -0.6409 179.1389 -179.8258 0.3939 -0.6598 179.56 179.0488 1.7599 -1.2616</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.9859"
                                 y3="1.4740"
                                 z3="-0.4525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.2109"
                                 y3="1.8133"
                                 z3="1.2121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.9172"
                                 y3="1.1241"
                                 z3="-0.8711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.2682"
                                 y3="-1.3582"
                                 z3="0.5749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.4227"
                                 y3="-0.5300"
                                 z3="0.0928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0673"
                                 y3="-0.5836"
                                 z3="-0.6260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8538"
                                 y3="-2.2349"
                                 z3="0.9332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3053"
                                 y3="0.2857"
                                 z3="-0.3922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1172"
                                 y3="-1.4201"
                                 z3="1.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4827"
                                 y3="-2.1430"
                                 z3="0.3567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.7337"
                                 y3="-0.0577"
                                 z3="-0.0353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6646"
                                 y3="-1.2687"
                                 z3="0.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0128"
                                 y3="1.3234"
                                 z3="-0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.8142"
                                 y3="-0.9491"
                                 z3="-0.1900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.8928"
                                 y3="-0.1221"
                                 z3="0.7792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5096"
                                 y3="-1.6225"
                                 z3="-1.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.9881"
                                 y3="0.6872"
                                 z3="0.4784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.3197"
                                 y3="1.7940"
                                 z3="-0.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.1210"
                                 y3="-0.4783"
                                 z3="-0.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.6050"
                                 y3="-0.8132"
                                 z3="-1.3120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.8443"
                                 y3="0.3417"
                                 z3="-0.5672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.3738"
                                 y3="0.8932"
                                 z3="-0.2936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.5995"
                                 y3="3.0174"
                                 z3="0.7530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.1444"
                                 y3="0.8274"
                                 z3="-0.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7359"
                                 y3="0.0972"
                                 z3="-0.9263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.2520"
                                 y3="-1.2549"
                                 z3="-1.4764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0570"
                                 y3="-2.9552"
                                 z3="0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.6066"
                                 y3="-2.8110"
                                 z3="1.8332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.5650"
                                 y3="0.7707"
                                 z3="-1.3416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0719"
                                 y3="1.0713"
                                 z3="0.3379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.9807"
                                 y3="-0.8182"
                                 z3="2.1277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.9371"
                                 y3="-2.1204"
                                 z3="1.4167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.7344"
                                 y3="-2.7049"
                                 z3="1.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.3242"
                                 y3="-2.8815"
                                 z3="-0.4409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.2190"
                                 y3="2.0548"
                                 z3="0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.6401"
                                 y3="-2.0222"
                                 z3="-0.2247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.2424"
                                 y3="0.1515"
                                 z3="1.6060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.3347"
                                 y3="-2.5197"
                                 z3="-1.5978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.5025"
                                 y3="2.8653"
                                 z3="-0.1183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.9322"
                                 y3="-1.1916"
                                 z3="-0.4385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.2675"
                                 y3="-1.0881"
                                 z3="-2.1283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.9590"
                                 y3="3.2744"
                                 z3="-0.2484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.5096"
                                 y3="2.9156"
                                 z3="0.7465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.8718"
                                 y3="3.8234"
                                 z3="1.4398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.8996"
                                 y3="1.5406"
                                 z3="-0.5495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.0314"
                                 y3="0.9299"
                                 z3="0.8760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.4800"
                                 y3="-0.1842"
                                 z3="-0.4569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.66849999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="294">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="294">0.74380 1.22406 0.97417 1.01013 1.08519 0.92206 1.78572 1.80119 1.80232 0.22810 0.22711 0.22768 0.71353 0.90754 0.91457 0.57898 0.90726 0.96643 1.13214 0.85962 0.92885 0.88708 1.29832 0.97534 1.21935 0.43935 0.12418 0.41051 1.13214 0.85962 0.92869 0.88702 0.98047 1.24088 1.27186 0.13276 0.41463 0.42370 1.15939 0.83083 0.83374 0.75177 0.91203 1.02814 1.08378 0.06781 0.18711 0.21280 1.15907 0.83115 0.80495 0.73621 0.93037 1.08534 1.08950 0.06347 0.23514 0.25604 1.17425 0.81410 0.72938 0.64206 0.91741 0.90330 0.84298 0.09829 0.13973 0.11577 1.17427 0.81414 0.73303 0.61254 0.84081 0.87445 0.94383 0.04135 0.13103 0.19865 1.17427 0.81416 0.73220 0.63172 0.83334 0.88491 0.93789 0.07566 0.14783 0.19350 1.17428 0.81413 0.73209 0.63643 0.92044 0.88344 0.84913 0.12537 0.14112 0.13673 1.17424 0.81407 0.73093 0.66348 0.83344 0.88803 0.95478 0.05633 0.14134 0.26902 1.17435 0.81403 0.76570 0.29566 0.85685 0.93305 0.80304 -0.10931 -0.19431 0.18649 1.17432 0.81389 0.75543 0.37086 0.87573 0.87878 0.86657 -0.04122 -0.12039 -0.10845 1.17431 0.81407 0.75039 0.52169 0.93139 0.92331 0.78988 0.06222 0.10790 0.26572 1.17433 0.81405 0.75178 0.51785 0.91568 0.93842 0.78346 0.04886 0.19658 0.24882 1.17429 0.81390 0.74727 0.55325 0.88196 0.88861 0.88591 0.16972 0.14469 0.25925 1.17433 0.81402 0.74886 0.54650 0.88047 0.89551 0.86899 0.16244 0.22941 0.17289 1.17433 0.81382 0.76755 0.30114 0.91863 0.82102 0.84152 0.04520 0.05380 0.04502 1.17435 0.81403 0.75110 0.51574 0.91375 0.94378 0.77523 -0.04856 0.14147 0.22708 1.17435 0.81407 0.75258 0.50263 0.93943 0.91556 0.77777 0.09797 -0.01082 0.23205 1.17434 0.81399 0.75154 0.52629 0.88835 0.87607 0.87549 0.15215 0.08328 0.19946 1.17433 0.81386 0.76750 0.31246 0.82387 0.86360 0.89636 0.05871 0.03909 0.08283 1.17432 0.81402 0.74972 0.61498 0.81011 0.94432 0.85947 -0.04729 0.01437 0.25320 1.17431 0.81432 0.74848 0.67089 0.92215 0.77884 0.95789 0.16619 0.09744 0.20044 1.17431 0.81432 0.74852 0.67067 0.76941 0.96464 0.92482 0.09214 0.19610 0.17661 0.51777 0.24560 0.51822 0.27995 0.51856 0.29156 0.51883 0.26691 0.51659 0.25571 0.51941 0.27741 0.51836 0.25955 0.51852 0.26345 0.51747 0.25011 0.52099 0.28057 0.52038 0.23697 0.51856 0.23994 0.51269 0.19265 0.52074 0.23393 0.51688 0.23490 0.51670 0.23377 0.51657 0.23358 0.51719 0.24794 0.51936 0.26895 0.51748 0.25028 0.51757 0.25156 0.51720 0.24796 0.51935 0.26776</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8218 -1.7385 0.1071</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3161</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.8652 -134.7118 -153.3370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9985 4.6041 1.3310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.5605 17.5929 -1.0324 -4.9985 4.6041 1.3310</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-466.1448 -13.4980 6.8607 -43.6183 -85.2194 6.8927 -49.7464 -22.3203 9.6898 -12.3838</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18973.5312 -1852.4263 -628.6878 -644.2319 156.5549 -246.8087 31.5259 87.1841 7.1635 -3311.8070 -3341.6972 -425.1620 90.0778 22.0025 -31.9863</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="8.267761"
                                 y3="1.517531"
                                 z3="0.006468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.126665"
                                 y3="1.723033"
                                 z3="1.329744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.191369"
                                 y3="1.063589"
                                 z3="-0.643313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.207156"
                                 y3="-1.457967"
                                 z3="0.176548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.547089"
                                 y3="-0.577185"
                                 z3="0.047837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.285201"
                                 y3="-0.675048"
                                 z3="-0.979201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.880616"
                                 y3="-2.313383"
                                 z3="0.70088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.469987"
                                 y3="0.219153"
                                 z3="-0.574641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.063649"
                                 y3="-1.441205"
                                 z3="1.151399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.448634"
                                 y3="-2.211027"
                                 z3="-0.120032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.867531"
                                 y3="-0.068315"
                                 z3="0.072312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.668173"
                                 y3="-1.309554"
                                 z3="-0.287291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.181558"
                                 y3="1.231514"
                                 z3="-0.43346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.952531"
                                 y3="-0.858463"
                                 z3="0.56703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.849642"
                                 y3="-0.187064"
                                 z3="0.556574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.656384"
                                 y3="-1.600954"
                                 z3="-1.259002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.997528"
                                 y3="0.622173"
                                 z3="0.447488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.509272"
                                 y3="1.709067"
                                 z3="-0.461018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.277166"
                                 y3="-0.381804"
                                 z3="0.550937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.824324"
                                 y3="-0.811845"
                                 z3="-1.355403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.014893"
                                 y3="0.289976"
                                 z3="-0.495828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.546425"
                                 y3="0.899547"
                                 z3="0.032084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.175174"
                                 y3="3.044848"
                                 z3="0.662947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.072595"
                                 y3="1.079737"
                                 z3="0.548022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.53437"
                                 y3="-0.036922"
                                 z3="-1.354331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.607783"
                                 y3="-1.34976"
                                 z3="-1.81308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.238496"
                                 y3="-3.046466"
                                 z3="-0.066751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.502692"
                                 y3="-2.882005"
                                 z3="1.571026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.8586"
                                 y3="0.701231"
                                 z3="-1.488185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.105994"
                                 y3="1.016153"
                                 z3="0.114486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.733106"
                                 y3="-0.812956"
                                 z3="2.009722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.87603"
                                 y3="-2.094632"
                                 z3="1.504106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.619446"
                                 y3="-2.897609"
                                 z3="0.734076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.343125"
                                 y3="-2.856292"
                                 z3="-1.029218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.391604"
                                 y3="1.897244"
                                 z3="-0.790094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.776179"
                                 y3="-1.870179"
                                 z3="0.943551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.080302"
                                 y3="0.073722"
                                 z3="1.290152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.520546"
                                 y3="-2.45334"
                                 z3="-1.935467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.723895"
                                 y3="2.709185"
                                 z3="-0.849804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.091033"
                                 y3="-1.009273"
                                 z3="0.926548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.606287"
                                 y3="-1.03535"
                                 z3="-2.08833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.003387"
                                 y3="3.091272"
                                 z3="-0.066996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.214315"
                                 y3="3.247369"
                                 z3="0.15234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.330109"
                                 y3="3.775647"
                                 z3="1.471283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.902272"
                                 y3="1.755031"
                                 z3="0.288934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.531557"
                                 y3="1.451443"
                                 z3="1.436748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.462246"
                                 y3="0.06293"
                                 z3="0.745105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.66849999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.131856 11.013602 2.174643 10.019613 12.975329 6.852848 6.601328 7.338903 8.023888 4.402262 5.012108 6.042248 6.060354 9.373871 8.997194 2.470302 5.008479 8.510615 10.643778 0.000000 2.935298 11.552698 13.534527 7.350333 4.648254 7.075517 6.349875 5.946323 5.050913 8.687086 3.464981 9.838988 3.916094 2.173750 9.981479 10.983337 11.218169 3.437540 1.094158 12.133509 12.258248 2.177214 11.976344 14.321858 8.018395 7.046561 6.276065 6.879587 6.011249 6.370439 5.469845 4.390653 8.914892 8.852769 5.008041 2.469818 9.242212 11.085219 4.341823 0.000000 14.261648 4.634780 2.614563 5.870170 8.441010 6.005798 7.175860 7.344296 8.335975 4.747894 9.765078 3.457087 10.182297 10.889025 3.913336 2.193129 3.430141 11.564412 12.190541 1.094807 2.154600 12.487129 5.125000 3.684292 5.221107 6.228104 7.415013 7.356674 7.687680 7.356342 8.408934 9.272399 5.227704 4.755218 9.552359 10.848264 5.007669 2.526733 11.997021 13.050368 0.000000 13.364334 2.142802 2.419698 6.615037 8.395263 6.556404 8.026295 7.100094 8.483561 6.383843 9.417832 4.986885 9.378497 10.729524 3.971768 5.025164 2.715307 10.610454 11.819262 4.114168 2.833952 11.756344 1.104947 2.950617 5.604903 7.365921 8.754023 8.287343 7.403981 6.454733 8.058292 9.562801 6.925277 7.049603 8.510255 11.012588 4.414961 6.035952 10.762590 12.809239 4.634467 0.000000 11.612566 2.131259 3.776878 5.584244 6.916062 5.377021 6.927576 5.625059 7.130059 5.743336 7.820019 4.610542 7.688028 9.150257 3.477315 5.068880 2.755392 8.879389 10.169463 4.619809 3.522552 10.039860 1.106790 4.443143 4.498748 6.293243 7.712839 7.307396 5.908351 4.862595 6.664314 8.213193 6.375169 6.492466 6.808024 9.521728 3.557054 6.078717 9.010301 11.176699 5.392941 1.809213 0.000000 12.882201 2.067523 3.910379 6.787179 8.262518 6.864011 8.051178 7.104617 8.258208 6.831944 9.161575 5.631509 9.085656 10.414416 4.327997 6.067635 3.332141 10.238064 11.430035 5.411052 4.060585 11.342056 1.100672 3.954943 6.076793 7.838343 8.939582 8.227408 7.517354 6.245552 7.622845 9.294605 7.240409 7.691372 8.262389 10.727457 4.335745 7.145742 10.373417 12.394946 6.119246 1.813277 1.806567 0.000000 16.174244 3.916569 2.067454 8.339712 10.709178 8.634128 9.688179 9.536453 10.501397 7.585929 11.912169 6.092579 12.116719 13.120734 5.419634 5.629059 4.068849 13.432574 14.341937 4.332027 3.331545 14.476280 3.961662 1.100687 7.758698 9.299421 10.331240 9.684487 9.977137 9.040200 10.119099 11.509489 7.830653 8.125530 11.346196 13.202794 6.142033 6.469766 13.706916 15.259329 4.325409 3.211816 4.921653 4.270970 0.000000 14.868419 2.422543 2.143085 7.074660 9.405648 7.538366 8.346000 8.341998 9.073389 6.455491 10.597753 5.051847 10.877356 11.746334 4.125035 4.985059 2.843875 12.192188 12.969535 3.979098 2.717374 13.164775 2.947922 1.104862 6.780236 8.329364 9.103044 8.263018 8.916994 7.763378 8.588390 10.053948 6.598246 7.180348 10.179719 11.795817 4.661896 5.973722 12.530217 13.852451 4.412079 2.699183 3.984865 3.201482 1.813422 0.000000 15.814379 3.771451 2.131702 7.434562 10.053990 7.971246 8.674800 9.030555 9.652469 6.487131 11.350494 5.092415 11.761495 12.450195 4.623219 4.611891 3.522158 13.131062 13.747978 3.483676 2.753362 14.051733 4.438854 1.106601 7.239687 8.582853 9.275255 8.532000 9.605893 8.644133 9.323139 10.588253 6.550056 7.008118 11.114297 12.391744 5.409483 5.390184 13.543290 14.593851 3.560781 3.984514 5.341998 4.911404 1.806909 1.809011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5761472 0.0634171 0.0595037</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= 267 267 267 268 270 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 94967 LenC2= 14756 LenP2D= 45509.</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= 294 RedAO= T EigKep= 4.91D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47.</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">-1455.98170553725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.09607341675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114367879506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.31006004488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213986628124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.31483410087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004774055988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.33966363274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024829531872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34085629102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001192658282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34090525243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048961408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34092270200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017449576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34087825024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044451765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34088528492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007034680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34088373879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001546126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34088570801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001969219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34088574490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34088574609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34088574626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34088574632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1456.34088575</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.451729778825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.562479519857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.580316199550e+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=      281480 IEndB=      281480 NGot=   402653184 MDV=   402475075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475075 LenY=   402388198</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">-1.11019033e+00 -6.83967066e-01 4.21493807e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045643421 0.016267244 -0.004533673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021708627 0.009974769 0.032700338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007617183 0.033065327 -0.023694492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001207281 0.005072188 0.006506083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000508182 -0.012885311 -0.010837548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008742274 0.010943086 0.000755984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004205359 0.005807699 0.010289068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001805231 -0.005161282 0.005531872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005925906 -0.003513421 -0.005910685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007726221 0.001186427 0.006536966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002020992 0.003598305 0.000623479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018672088 -0.015933147 0.002981212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002996114 0.006848304 -0.002123737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899580 -0.007296619 0.002458045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103161 0.007142766 0.007594496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007280049 -0.003525644 -0.010381751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014623942 -0.008897188 -0.002374426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000426314 0.008847534 -0.001563680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002971414 -0.009989264 0.000916643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003671711 -0.008596156 -0.006680287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431799 -0.015603630 -0.004988518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027772717 -0.007732442 0.003009917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004151822 0.013713811 -0.005425235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013226464 -0.000985421 0.008287953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008282454 -0.000108226 0.002762392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003663148 -0.007740699 -0.010639897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004313028 -0.008369746 -0.010370350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004279375 -0.002405695 0.005171204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005099871 0.001520740 -0.003222993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007145072 0.008971063 0.006169068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004001446 0.003797308 0.010279285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006169827 -0.000615736 -0.001960081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274897 -0.004474752 0.007396487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000753651 -0.009453752 -0.010279155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005265497 0.001779552 0.000672992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002538716 -0.004841599 -0.000633892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004804336 0.000730200 0.002576353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003272393 -0.005196238 -0.002829362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002832679 0.005116908 0.000132522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005190568 -0.002274916 -0.001119337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005610111 0.001787876 -0.003920293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001217533 0.002775293 -0.008658443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010100710 0.000421041 -0.001852649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002543457 0.002027213 0.004806132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001770866 0.004425859 -0.003316372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313447 -0.000732803 0.009185150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003955840 -0.009486829 -0.000026782</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045643421</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009151308</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37089050874</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091079847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020289730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091060406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000194413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091090406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091092586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091092938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091092962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091092959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1456.37091093</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.450104247755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.480661322854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.540367798658e+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=      281480 IEndB=      281480 NGot=   402653184 MDV=   402475075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475075 LenY=   402388198</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"/>
                  </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="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="294">-100.690063 -18.781906 -18.781228 -14.019320 -14.000700 -9.960930 -9.960603 -9.950400 -9.949699 -9.941189 -9.941021 -9.935818 -9.934122 -9.932539 -9.930344 -9.926253 -9.916778 -9.913137 -9.912707 -9.909105 -9.908197 -9.907521 -9.906347 -9.902788 -9.169079 -6.994759 -6.981055 -6.980937 -0.963680 -0.943747 -0.879571 -0.844247 -0.794329 -0.778370 -0.746725 -0.708474 -0.704150 -0.683564 -0.681498 -0.675122 -0.643590 -0.627816 -0.614456 -0.599383 -0.585216 -0.553732 -0.550509 -0.538776 -0.520833 -0.504085 -0.487346 -0.470501 -0.447839 -0.445368 -0.437977 -0.431777 -0.430408 -0.424914 -0.410711 -0.409486 -0.404876 -0.399256 -0.395765 -0.392661 -0.388124 -0.383437 -0.381339 -0.377598 -0.375418 -0.363732 -0.344230 -0.342731 -0.335467 -0.331853 -0.330345 -0.325109 -0.319980 -0.315543 -0.310515 -0.299744 -0.297047 -0.287152 -0.283615 -0.257254 -0.250855 -0.235363 -0.230314 -0.229203 -0.209399 -0.200460 -0.178821 -0.166253 -0.042247 -0.040730 -0.037609 -0.026000 -0.003454 0.031776 0.054917 0.068934 0.072520 0.082260 0.086710 0.091832 0.096959 0.100147 0.103689 0.110338 0.115596 0.119061 0.124906 0.129023 0.133157 0.134949 0.144550 0.148358 0.152075 0.155535 0.157858 0.160308 0.163000 0.164863 0.168813 0.170170 0.174571 0.177481 0.182022 0.183276 0.186449 0.188115 0.198521 0.203495 0.207285 0.213094 0.218435 0.224396 0.227480 0.233499 0.238838 0.254083 0.263501 0.266085 0.269139 0.272579 0.285846 0.287111 0.289803 0.294583 0.302006 0.307091 0.308279 0.315087 0.319941 0.327614 0.331716 0.335824 0.340637 0.344132 0.347004 0.351826 0.358574 0.366086 0.371310 0.372300 0.378302 0.383656 0.387587 0.392120 0.397209 0.402412 0.407624 0.415033 0.417055 0.423725 0.429194 0.433570 0.437442 0.442411 0.445128 0.456763 0.464222 0.466705 0.478951 0.479158 0.497858 0.500139 0.512647 0.519753 0.525797 0.532557 0.549259 0.575551 0.589036 0.599646 0.607709 0.615795 0.620835 0.622361 0.630534 0.642500 0.650080 0.666893 0.692963 0.702249 0.707322 0.728668 0.732922 0.756526 0.762058 0.794943 0.803752 0.814297 0.820211 0.830651 0.840771 0.857654 0.864153 0.884891 0.889072 0.900064 0.910807 0.917349 0.924418 0.940641 0.954795 0.961748 0.967997 0.977050 0.978218 0.991337 1.003124 1.011925 1.028907 1.034452 1.044214 1.045501 1.058256 1.066260 1.073468 1.095185 1.101648 1.112761 1.127941 1.131904 1.132105 1.142313 1.147546 1.153442 1.169511 1.178277 1.194301 1.203882 1.221778 1.236512 1.269192 1.287719 1.341211 1.352700 1.380450 1.447661 1.457842 1.527586 1.549563 1.575127 1.722501 1.758439 5.887648 5.918424 5.922354 8.816824 22.281378 22.317528 22.507163 22.512569 22.531472 22.537407 22.542796 22.567733 22.570599 22.585887 22.607714 22.629798 22.631019 22.664451 22.671511 22.697379 22.716223 22.774335 22.786046 31.531980 31.564783 41.549622 41.564866 217.718167</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">137.016924 29.117587 29.117565 22.047289 22.048938 15.955876 15.955581 15.956499 15.957280 15.958518 15.958572 15.957356 15.957434 15.957249 15.957385 15.957030 15.955137 15.954989 15.954862 15.954245 15.954985 15.954883 15.954842 15.952997 21.398095 20.479209 20.497580 20.497367 2.434540 2.619467 1.704619 1.800898 1.942637 1.575955 2.238507 1.493535 1.626504 1.667986 1.605168 1.845081 1.735580 1.666301 1.718829 1.440300 1.708743 1.496196 1.498542 1.597083 1.608179 1.306285 1.179273 1.504803 1.328359 1.604022 1.357957 1.213677 1.444398 1.194707 1.282045 1.423913 1.216227 1.241011 1.464758 1.235641 1.308899 1.230621 1.250106 1.246976 1.264133 1.212645 1.282399 1.183452 1.238211 1.799158 1.328922 1.406254 1.171901 1.418841 1.555632 1.628316 1.671648 1.657605 1.785023 2.368346 1.979210 1.811219 1.147220 1.622263 1.989989 1.746577 1.668677 1.669878 1.372743 1.440179 1.626462 1.631450 2.631478 1.957274 1.909168 1.574495 1.221110 1.468633 1.386176 1.557341 1.285585 1.320228 1.418640 1.474693 1.352769 1.266866 1.305620 1.234310 1.399856 1.425282 1.406224 1.210145 1.470592 1.364778 1.350211 1.209524 1.394992 1.152815 1.367587 1.406654 1.326024 1.465635 1.289624 1.494674 1.387682 1.550324 1.112176 1.685862 1.301613 1.348663 1.878643 1.371476 1.441778 1.412394 1.444442 1.515727 1.705851 1.407837 1.436634 1.405797 1.843672 1.762583 1.956155 1.381222 1.905266 1.456861 1.547109 1.522188 1.812786 1.882600 1.767859 1.752452 1.421490 1.614534 1.620651 1.623710 1.838997 1.891037 1.999966 2.198092 1.640293 1.967099 1.848172 2.026843 2.061628 1.875616 1.873373 2.059690 1.635336 1.848140 2.057251 1.983215 1.964865 1.903197 2.006291 2.157712 2.059476 2.226264 2.261370 1.912881 1.951712 2.000121 1.798989 2.120853 2.003678 2.406597 1.954748 2.428723 2.422228 2.612048 2.181532 2.649734 2.069765 2.858813 2.778155 2.699432 2.303048 2.240271 2.459407 3.067598 2.473767 2.347764 2.588981 2.598084 2.328371 2.507281 2.571345 2.608281 2.730147 2.680754 2.553690 2.641351 2.607582 2.984695 2.769308 2.777957 2.831351 2.937662 2.878430 2.963518 2.761706 2.826697 2.823623 3.021651 2.736571 2.835786 2.989116 2.970005 2.923857 2.885367 2.777505 2.994234 2.845122 2.794605 2.713997 2.841934 2.697851 2.762251 2.603351 2.956265 3.165333 2.667519 2.743626 2.759530 2.698253 2.728177 2.647360 2.661393 2.665943 2.843017 2.779936 2.811173 2.799298 2.748931 2.871540 2.931102 3.004613 2.966121 4.043364 4.073698 5.401122 5.386729 16.520030 16.516346 16.581052 34.858666 57.408457 57.405839 57.404982 57.391527 57.396733 57.407528 57.409640 57.410627 57.408528 57.408543 57.386361 57.394260 57.393299 57.386623 57.390744 57.396891 57.399845 57.382252 57.383737 80.073166 80.070040 105.842788 105.840207 561.915868</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.450104247755D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7299.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:48:51.000+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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.019850 -0.274741 -0.271774 -0.067407 -0.191238 -0.377261 -0.364109 -0.425492 -0.413152 -0.525673 0.474455 0.534477 -0.340872 -0.389834 -0.518853 -0.493420 0.217974 -0.207976 -0.195574 -0.340955 0.167397 -0.187222 -0.530960 -0.531538 0.236632 0.201837 0.189879 0.214261 0.227701 0.203175 0.222094 0.218032 0.232421 0.198443 0.242648 0.241495 0.294654 0.245330 0.248219 0.249534 0.249850 0.234867 0.211684 0.232236 0.230873 0.234830 0.212898</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="87">-9.96093 -9.96060 -9.95040 -9.94970 -9.94119 -9.94102 -9.93582 -9.93412 -9.93254 -9.93034 -9.92625 -9.91678 -9.91314 -9.91271 -9.90911 -9.90820 -9.90752 -9.90635 -9.90279 -9.16908 -6.99476 -6.98106 -6.98094 -0.96368 -0.94375 -0.87957 -0.84425 -0.79433 -0.77837 -0.74672 -0.70847 -0.70415 -0.68356 -0.68150 -0.67512 -0.64359 -0.62782 -0.61446 -0.59938 -0.58522 -0.55373 -0.55051 -0.53878 -0.52083 -0.50408 -0.48735 -0.47050 -0.44784 -0.44537 -0.43798 -0.43178 -0.43041 -0.42491 -0.41071 -0.40949 -0.40488 -0.39926 -0.39577 -0.39266 -0.38812 -0.38344 -0.38134 -0.37760 -0.37542 -0.36373 -0.34423 -0.34273 -0.33547 -0.33185 -0.33035 -0.32511 -0.31998 -0.31554 -0.31051 -0.29974 -0.29705 -0.28715 -0.28362 -0.25725 -0.25086 -0.23536 -0.23031 -0.22920 -0.20940 -0.20046 -0.17882 -0.16625</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.04225 -0.04073 -0.03761 -0.02600 -0.00345 0.03178 0.05492 0.06893 0.07252 0.08226 0.08671 0.09183 0.09696 0.10015 0.10369 0.11034 0.11560 0.11906 0.12491 0.12902 0.13316 0.13495 0.14455 0.14836 0.15207 0.15553 0.15786 0.16031 0.16300 0.16486 0.16881 0.17017 0.17457 0.17748 0.18202 0.18328 0.18645 0.18812 0.19852 0.20349 0.20729 0.21309 0.21843 0.22440 0.22748 0.23350 0.23884 0.25408 0.26350 0.26608 0.26914 0.27258 0.28585 0.28711 0.28980 0.29458 0.30201 0.30709 0.30828 0.31509 0.31994 0.32761 0.33172 0.33582 0.34064 0.34413 0.34700 0.35183 0.35857 0.36609 0.37131 0.37230 0.37830 0.38366 0.38759 0.39212 0.39721 0.40241 0.40762 0.41503 0.41705 0.42373 0.42919 0.43357 0.43744 0.44241 0.44513 0.45676 0.46422 0.46670 0.47895 0.47916 0.49786 0.50014 0.51265 0.51975 0.52580 0.53256 0.54926 0.57555 0.58904 0.59965 0.60771 0.61580 0.62083 0.62236 0.63053 0.64250 0.65008 0.66689 0.69296 0.70225 0.70732 0.72867 0.73292 0.75653 0.76206 0.79494 0.80375 0.81430 0.82021 0.83065 0.84077 0.85765 0.86415 0.88489 0.88907 0.90006 0.91081 0.91735 0.92442 0.94064 0.95480 0.96175 0.96800 0.97705 0.97822 0.99134 1.00312 1.01193 1.02891 1.03445 1.04421 1.04550 1.05826 1.06626 1.07347 1.09518 1.10165 1.11276 1.12794 1.13190 1.13210 1.14231 1.14755 1.15344 1.16951 1.17828 1.19430 1.20388 1.22178 1.23651 1.26919 1.28772 1.34121 1.35270 1.38045 1.44766 1.45784 1.52759 1.54956 1.57513 1.72250 1.75844 5.88765 5.91842 5.92235 8.81682 22.28138 22.31753 22.50716 22.51257 22.53147 22.53741 22.54280 22.56773 22.57060 22.58589 22.60771 22.62980 22.63102 22.66445 22.67151 22.69738 22.71622 22.77434 22.78605 31.53198 31.56478 41.54962 41.56487 217.71817</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="294">-100.69006 -18.78191 -18.78123 -14.01932 -14.00070 -9.96093 -9.96060 -9.95040 -9.94970 -9.94119 -9.94102 -9.93582 -9.93412 -9.93254 -9.93034 -9.92625 -9.91678 -9.91314 -9.91271 -9.90911 -9.90820 -9.90752 -9.90635 -9.90279 -9.16908 -6.99476 -6.98106 -6.98094 -0.96368 -0.94375 -0.87957 -0.84425 -0.79433 -0.77837 -0.74672 -0.70847 -0.70415 -0.68356 -0.68150 -0.67512 -0.64359 -0.62782 -0.61446 -0.59938 -0.58522 -0.55373 -0.55051 -0.53878 -0.52083 -0.50408 -0.48735 -0.47050 -0.44784 -0.44537 -0.43798 -0.43178 -0.43041 -0.42491 -0.41071 -0.40949 -0.40488 -0.39926 -0.39577 -0.39266 -0.38812 -0.38344 -0.38134 -0.37760 -0.37542 -0.36373 -0.34423 -0.34273 -0.33547 -0.33185 -0.33035 -0.32511 -0.31998 -0.31554 -0.31051 -0.29974 -0.29705 -0.28715 -0.28362 -0.25725 -0.25086 -0.23536 -0.23031 -0.22920 -0.20940 -0.20046 -0.17882 -0.16625 -0.04225 -0.04073 -0.03761 -0.02600 -0.00345 0.03178 0.05492 0.06893 0.07252 0.08226 0.08671 0.09183 0.09696 0.10015 0.10369 0.11034 0.11560 0.11906 0.12491 0.12902 0.13316 0.13495 0.14455 0.14836 0.15207 0.15553 0.15786 0.16031 0.16300 0.16486 0.16881 0.17017 0.17457 0.17748 0.18202 0.18328 0.18645 0.18812 0.19852 0.20349 0.20729 0.21309 0.21843 0.22440 0.22748 0.23350 0.23884 0.25408 0.26350 0.26608 0.26914 0.27258 0.28585 0.28711 0.28980 0.29458 0.30201 0.30709 0.30828 0.31509 0.31994 0.32761 0.33172 0.33582 0.34064 0.34413 0.34700 0.35183 0.35857 0.36609 0.37131 0.37230 0.37830 0.38366 0.38759 0.39212 0.39721 0.40241 0.40762 0.41503 0.41705 0.42373 0.42919 0.43357 0.43744 0.44241 0.44513 0.45676 0.46422 0.46670 0.47895 0.47916 0.49786 0.50014 0.51265 0.51975 0.52580 0.53256 0.54926 0.57555 0.58904 0.59965 0.60771 0.61580 0.62083 0.62236 0.63053 0.64250 0.65008 0.66689 0.69296 0.70225 0.70732 0.72867 0.73292 0.75653 0.76206 0.79494 0.80375 0.81430 0.82021 0.83065 0.84077 0.85765 0.86415 0.88489 0.88907 0.90006 0.91081 0.91735 0.92442 0.94064 0.95480 0.96175 0.96800 0.97705 0.97822 0.99134 1.00312 1.01193 1.02891 1.03445 1.04421 1.04550 1.05826 1.06626 1.07347 1.09518 1.10165 1.11276 1.12794 1.13190 1.13210 1.14231 1.14755 1.15344 1.16951 1.17828 1.19430 1.20388 1.22178 1.23651 1.26919 1.28772 1.34121 1.35270 1.38045 1.44766 1.45784 1.52759 1.54956 1.57513 1.72250 1.75844 5.88765 5.91842 5.92235 8.81682 22.28138 22.31753 22.50716 22.51257 22.53147 22.53741 22.54280 22.56773 22.57060 22.58589 22.60771 22.62980 22.63102 22.66445 22.67151 22.69738 22.71622 22.77434 22.78605 31.53198 31.56478 41.54962 41.56487 217.71817</array>
                        <matrix cols="294"
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">0.74383 1.22403 0.97446 1.01057 1.08530 0.92867 1.78430 1.80063 1.80274 0.22880 0.22766 0.22790 0.68778 0.89429 0.91688 0.62112 0.93314 0.98800 1.13234 0.85941 0.94074 0.91712 1.35669 0.94103 1.12669 0.48651 0.15371 0.39106 1.13233 0.85942 0.94062 0.91622 1.04341 1.25248 1.12890 0.24737 0.43173 0.34792 1.15940 0.83087 0.83118 0.75322 0.91025 1.03358 1.06775 0.08350 0.20676 0.21624 1.15916 0.83109 0.81162 0.74310 0.93020 1.07466 1.06936 0.07292 0.24270 0.24051 1.17431 0.81414 0.72915 0.64888 0.90845 0.89059 0.84086 0.09447 0.14345 0.12570 1.17432 0.81417 0.73178 0.62608 0.84398 0.86981 0.92254 0.06278 0.12815 0.17787 1.17429 0.81418 0.73084 0.64428 0.84247 0.88167 0.91995 0.07167 0.14850 0.17927 1.17430 0.81415 0.73125 0.64395 0.91501 0.88092 0.84422 0.10683 0.13796 0.13610 1.17431 0.81412 0.72916 0.68286 0.81833 0.87930 0.94657 0.05369 0.14471 0.25250 1.17441 0.81411 0.76679 0.30321 0.84524 0.90084 0.82178 -0.09129 -0.15310 0.13215 1.17439 0.81397 0.75462 0.40133 0.87464 0.85950 0.85055 -0.06935 -0.07570 -0.09062 1.17432 0.81413 0.74666 0.53791 0.92322 0.88445 0.82507 0.07451 0.12011 0.26162 1.17433 0.81413 0.74774 0.52905 0.89876 0.90612 0.82474 0.04974 0.17677 0.24558 1.17434 0.81392 0.74679 0.58707 0.89122 0.87182 0.86565 0.17293 0.15153 0.23926 1.17437 0.81407 0.74829 0.56417 0.88202 0.87535 0.86012 0.12920 0.22837 0.18907 1.17442 0.81390 0.76464 0.34730 0.91671 0.80681 0.81476 -0.00583 0.05790 0.08060 1.17438 0.81406 0.75188 0.53360 0.90326 0.91757 0.79420 -0.03298 0.15677 0.20876 1.17439 0.81408 0.75297 0.52448 0.93182 0.88806 0.79462 0.09870 0.03483 0.20830 1.17438 0.81403 0.75051 0.55099 0.90445 0.85207 0.86261 0.12706 0.10578 0.19151 1.17442 0.81394 0.76477 0.35697 0.79158 0.84674 0.90031 0.05083 0.03899 0.08795 1.17446 0.81404 0.74507 0.64746 0.76082 0.91209 0.87125 -0.03600 0.01697 0.21187 1.17438 0.81431 0.74640 0.69591 0.97281 0.72598 0.92733 0.20349 0.08461 0.18511 1.17438 0.81432 0.74657 0.69609 0.85882 0.96860 0.79846 0.14399 0.21252 0.11623 0.51384 0.25686 0.50969 0.29500 0.50960 0.30514 0.51486 0.27573 0.51519 0.26857 0.51043 0.27401 0.51044 0.26984 0.51764 0.27839 0.51232 0.26578 0.51189 0.29075 0.51777 0.24450 0.51708 0.26082 0.50782 0.20481 0.51580 0.24755 0.51254 0.23982 0.51252 0.23922 0.51150 0.23945 0.50957 0.23679 0.51289 0.26729 0.51411 0.25597 0.51415 0.25664 0.50957 0.23637 0.51276 0.26481</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.080099 -0.305290 -0.300400 -0.092752 -0.175317 -0.369980 -0.351469 -0.407128 -0.384680 -0.495550 0.485862 0.506662 -0.361996 -0.366960 -0.514544 -0.465040 0.228795 -0.221507 -0.222254 -0.333395 0.173496 -0.118016 -0.530327 -0.529985 0.229296 0.195314 0.185262 0.209412 0.216233 0.215559 0.219722 0.203968 0.221896 0.197360 0.237730 0.222102 0.287361 0.236648 0.247638 0.248261 0.249048 0.253641 0.219825 0.229915 0.229206 0.254054 0.222424</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.65773970e+00 -5.87334982e-01 4.90045088e-02</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">-4.2136 -1.4929 0.1246</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4719</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.1347 -134.8427 -152.2373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.5772 -0.0783 -2.4139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.0632 20.2289 2.8343 -11.5772 -0.0783 -2.4139</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-568.6836 -7.0658 -12.1070 -72.9203 -61.5108 48.1575 -51.1066 -20.9818 0.6214 -40.8786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21143.9918 -1899.3038 -673.0378 -924.5389 -296.4747 -270.4122 -51.6190 -96.3213 -50.2824 -3465.8714 -3499.0871 -427.2638 -15.0789 -62.5189 -26.8087</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">-1456.3709109</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.596E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.287E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.1468947,15.0396817,2.107213,-8.6073981,-0.0582369,-1.794643</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H23Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6577397 -0.587335 0.0490045</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="8.26776117"
                        y3="1.51753133"
                        z3="0.00646784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044267 -0.000019926 0.000010838</array>
                     </property>
                     <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>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000005056 0.000007142 -0.000011168</array>
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                        x3="7.09103349"
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                        id="a47"
                        x3="-7.46224573"
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                        z3="0.74510515"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.66849999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115945</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-Aug-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23ClN2O2)]</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>
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                        y3="1.51753"
                        z3="0.00647"/>
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                        x3="-4.12667"
                        y3="1.72303"
                        z3="1.32974"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.19137"
                        y3="1.06359"
                        z3="-0.64331"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.20716"
                        y3="-1.45797"
                        z3="0.17655"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.54709"
                        y3="-0.57719"
                        z3="0.04784"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2852"
                        y3="-0.67505"
                        z3="-0.9792"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.88062"
                        y3="-2.31338"
                        z3="0.70088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46999"
                        y3="0.21915"
                        z3="-0.57464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06365"
                        y3="-1.44121"
                        z3="1.1514"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44863"
                        y3="-2.21103"
                        z3="-0.12003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.86753"
                        y3="-0.06832"
                        z3="0.07231"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66817"
                        y3="-1.30955"
                        z3="-0.28729"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.18156"
                        y3="1.23151"
                        z3="-0.43346"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.95253"
                        y3="-0.85846"
                        z3="0.56703"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.84964"
                        y3="-0.18706"
                        z3="0.55657"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65638"
                        y3="-1.60095"
                        z3="-1.2590"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.99753"
                        y3="0.62217"
                        z3="0.44749"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.50927"
                        y3="1.70907"
                        z3="-0.46102"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.27717"
                        y3="-0.3818"
                        z3="0.55094"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.82432"
                        y3="-0.81185"
                        z3="-1.3554"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.01489"
                        y3="0.28998"
                        z3="-0.49583"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.54643"
                        y3="0.89955"
                        z3="0.03208"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.17517"
                        y3="3.04485"
                        z3="0.66295"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.07259"
                        y3="1.07974"
                        z3="0.54802"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.53437"
                        y3="-0.03692"
                        z3="-1.35433"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.60778"
                        y3="-1.34976"
                        z3="-1.81308"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2385"
                        y3="-3.04647"
                        z3="-0.06675"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.50269"
                        y3="-2.88201"
                        z3="1.57103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.8586"
                        y3="0.70123"
                        z3="-1.48819"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.10599"
                        y3="1.01615"
                        z3="0.11449"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.73311"
                        y3="-0.81296"
                        z3="2.00972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.87603"
                        y3="-2.09463"
                        z3="1.50411"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.61945"
                        y3="-2.89761"
                        z3="0.73408"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.34313"
                        y3="-2.85629"
                        z3="-1.02922"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.3916"
                        y3="1.89724"
                        z3="-0.79009"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.77618"
                        y3="-1.87018"
                        z3="0.94355"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0803"
                        y3="0.07372"
                        z3="1.29015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.52055"
                        y3="-2.45334"
                        z3="-1.93547"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7239"
                        y3="2.70919"
                        z3="-0.8498"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.09103"
                        y3="-1.00927"
                        z3="0.92655"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.60629"
                        y3="-1.03535"
                        z3="-2.08833"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.00339"
                        y3="3.09127"
                        z3="-0.0670"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.21432"
                        y3="3.24737"
                        z3="0.15234"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.33011"
                        y3="3.77565"
                        z3="1.47128"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.90227"
                        y3="1.75503"
                        z3="0.28893"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.53156"
                        y3="1.45144"
                        z3="1.43675"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.46225"
                        y3="0.06293"
                        z3="0.74511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.66849999999977</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/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/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-15872.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=000115945-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="47">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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">0.000134 0.000040 0.050049 0.015491</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">-3.979604e-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">2033.8183839995</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="8.267761"
                                 y3="1.517531"
                                 z3="0.006468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.126665"
                                 y3="1.723033"
                                 z3="1.329744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.191369"
                                 y3="1.063589"
                                 z3="-0.643313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.207156"
                                 y3="-1.457967"
                                 z3="0.176548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.547089"
                                 y3="-0.577185"
                                 z3="0.047837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.285201"
                                 y3="-0.675048"
                                 z3="-0.979201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.880616"
                                 y3="-2.313383"
                                 z3="0.70088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.469987"
                                 y3="0.219153"
                                 z3="-0.574641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.063649"
                                 y3="-1.441205"
                                 z3="1.151399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.448634"
                                 y3="-2.211027"
                                 z3="-0.120032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.867531"
                                 y3="-0.068315"
                                 z3="0.072312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.668173"
                                 y3="-1.309554"
                                 z3="-0.287291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.181558"
                                 y3="1.231514"
                                 z3="-0.43346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.952531"
                                 y3="-0.858463"
                                 z3="0.56703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.849642"
                                 y3="-0.187064"
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                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.66849999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.507806 2.424183 4.055889 4.902738 0.000000 7.180108 5.418233 7.336758 2.801693 2.149401 2.174859 3.388283 1.114718 2.833884 4.122598 2.967143 4.451368 3.131408 4.302886 4.158152 5.604994 5.129527 4.494462 5.374551 6.377368 6.193955 5.442304 5.683938 8.190318 2.440734 3.092130 4.068818 4.204892 1.798373 0.000000 7.221213 6.421100 8.564889 2.746121 2.137089 3.324020 2.165892 2.795248 1.113855 4.076018 2.977216 4.989402 4.017949 3.528191 4.848191 6.352330 6.110674 5.169583 4.791913 7.370479 7.282151 5.478299 7.183608 9.124649 4.130439 4.020986 3.089490 2.446903 3.813642 2.707550 0.000000 6.660436 7.977638 9.838877 3.416693 2.128748 3.859330 2.162106 3.413466 1.100605 4.621049 2.671904 5.879085 4.064703 2.591926 6.109006 7.109917 7.466142 5.026311 3.925562 8.313711 8.482497 4.960217 8.765916 10.486461 4.902618 4.086992 2.460711 2.501433 4.219694 3.839408 1.790144 0.000000 10.852637 5.290680 6.204093 2.092360 4.818226 3.391574 2.567632 4.579470 3.982519 1.109086 6.208845 2.159847 7.215570 6.883088 2.981936 3.130941 4.257496 8.571367 8.289710 4.357474 4.816889 9.032864 6.469127 6.752091 3.704371 3.720805 2.971753 2.281271 5.476029 4.809308 4.148814 4.631093 0.000000 10.610000 5.855170 6.246588 2.167858 4.635530 2.722457 2.869323 4.192684 4.285285 1.119874 6.011416 2.167627 6.898348 6.795190 3.450958 2.641939 4.618034 8.253526 8.166322 4.050297 4.864708 8.802141 6.760723 7.127891 2.951039 2.586527 2.761752 3.188882 4.808083 4.722507 4.782633 4.979872 1.785292 0.000000 4.955361 7.813350 9.620286 5.014271 2.745566 4.037597 5.124202 2.560278 4.083883 6.383947 2.198562 6.874392 1.092891 3.445606 6.716473 7.882347 7.599782 2.151330 3.913936 8.669499 8.563825 3.409439 7.790023 10.581036 4.412781 4.397635 5.440530 6.063161 2.065885 2.611245 4.234946 4.632952 7.101009 6.713490 0.000000 4.954377 9.608379 11.463518 5.058838 2.728182 5.029334 3.928197 4.195369 2.754095 6.324214 2.198047 7.566218 3.445320 1.093818 7.818937 8.719624 9.134322 3.914236 2.149969 9.928490 10.129322 3.411147 10.215819 12.216869 6.069845 5.024478 3.862585 4.436238 4.586693 4.742206 3.393337 1.993782 6.481012 6.504623 4.372190 0.000000 10.526863 2.628573 4.649623 2.663618 4.835264 3.362473 3.848707 4.012874 4.414361 2.758206 6.072893 2.178846 6.597137 7.131102 1.094546 3.433185 2.164864 7.958805 8.402453 3.913163 3.442138 8.757005 3.689101 5.146437 3.065198 4.345360 4.753018 3.935362 4.860851 3.524606 3.980711 5.414126 3.057845 3.808922 6.131428 7.135139 0.000000 12.589802 5.335829 4.601277 4.053385 6.653544 4.308187 5.132265 5.822326 6.460371 2.765382 8.018928 2.179741 8.669289 8.977703 3.434587 1.096640 3.919792 10.051728 10.318364 2.175044 3.439683 10.791525 6.116401 5.591726 3.885105 4.275040 5.147075 5.354035 6.251927 6.135516 6.771723 7.271555 3.307267 2.392660 8.247259 8.801390 4.343382 0.000000 2.936749 10.136886 12.030135 7.320923 4.658120 6.406963 7.147598 4.936771 5.884552 8.728472 3.465673 9.321668 2.176157 3.915422 9.158149 10.331233 10.027196 1.094282 3.438371 11.131855 11.013602 2.174643 10.019613 12.975329 6.852848 6.601328 7.338903 8.023888 4.402262 5.012108 6.042248 6.060354 9.373872 8.997194 2.470303 5.008479 8.510615 10.643778 0.000000 2.935298 11.552697 13.534527 7.350333 4.648253 7.075517 6.349875 5.946323 5.050912 8.687086 3.464980 9.838988 3.916094 2.173750 9.981479 10.983337 11.218168 3.437540 1.094157 12.133508 12.258248 2.177213 11.976343 14.321858 8.018394 7.046561 6.276065 6.879587 6.011249 6.370439 5.469844 4.390652 8.914892 8.852769 5.008041 2.469817 9.242211 11.085218 4.341823 0.000000 14.261647 4.634780 2.614563 5.870170 8.441011 6.005798 7.175860 7.344296 8.335975 4.747893 9.765078 3.457086 10.182297 10.889025 3.913336 2.193129 3.430140 11.564412 12.190542 1.094807 2.154599 12.487129 5.125000 3.684292 5.221107 6.228104 7.415013 7.356674 7.687680 7.356343 8.408934 9.272399 5.227704 4.755218 9.552359 10.848264 5.007669 2.526733 11.997021 13.050368 0.000000 13.364334 2.142802 2.419699 6.615037 8.395264 6.556405 8.026296 7.100095 8.483562 6.383843 9.417833 4.986885 9.378497 10.729525 3.971768 5.025165 2.715308 10.610454 11.819263 4.114168 2.833953 11.756344 1.104947 2.950617 5.604903 7.365922 8.754024 8.287343 7.403981 6.454734 8.058293 9.562802 6.925278 7.049603 8.510255 11.012589 4.414961 6.035953 10.762591 12.809239 4.634467 0.000000 11.612566 2.131259 3.776878 5.584244 6.916062 5.377021 6.927577 5.625058 7.130060 5.743336 7.820020 4.610542 7.688028 9.150257 3.477315 5.068880 2.755393 8.879389 10.169463 4.619809 3.522553 10.039859 1.106790 4.443143 4.498748 6.293243 7.712839 7.307396 5.908351 4.862595 6.664314 8.213194 6.375169 6.492466 6.808024 9.521728 3.557055 6.078717 9.010301 11.176699 5.392941 1.809213 0.000000 12.882201 2.067522 3.910379 6.787179 8.262518 6.864011 8.051178 7.104616 8.258209 6.831943 9.161575 5.631508 9.085655 10.414416 4.327996 6.067635 3.332141 10.238064 11.430036 5.411052 4.060586 11.342056 1.100672 3.954943 6.076793 7.838343 8.939583 8.227408 7.517354 6.245552 7.622845 9.294606 7.240408 7.691371 8.262389 10.727457 4.335745 7.145741 10.373417 12.394946 6.119246 1.813277 1.806567 0.000000 16.174244 3.916570 2.067454 8.339712 10.709179 8.634128 9.688179 9.536452 10.501398 7.585929 11.912169 6.092578 12.116719 13.120734 5.419634 5.629059 4.068849 13.432574 14.341938 4.332027 3.331545 14.476280 3.961663 1.100687 7.758698 9.299421 10.331240 9.684487 9.977137 9.040201 10.119100 11.509489 7.830652 8.125530 11.346196 13.202795 6.142033 6.469766 13.706917 15.259329 4.325408 3.211816 4.921653 4.270970 0.000000 14.868419 2.422543 2.143085 7.074660 9.405648 7.538366 8.346001 8.341998 9.073390 6.455490 10.597754 5.051846 10.877356 11.746334 4.125034 4.985059 2.843875 12.192188 12.969535 3.979098 2.717375 13.164774 2.947923 1.104863 6.780236 8.329363 9.103044 8.263018 8.916994 7.763378 8.588391 10.053948 6.598245 7.180348 10.179719 11.795817 4.661896 5.973722 12.530217 13.852451 4.412079 2.699183 3.984865 3.201482 1.813423 0.000000 15.814379 3.771451 2.131702 7.434562 10.053990 7.971247 8.674801 9.030555 9.652470 6.487131 11.350494 5.092415 11.761495 12.450195 4.623219 4.611891 3.522158 13.131062 13.747979 3.483676 2.753362 14.051733 4.438854 1.106601 7.239687 8.582853 9.275256 8.532000 9.605893 8.644134 9.323140 10.588253 6.550055 7.008118 11.114297 12.391745 5.409484 5.390184 13.543290 14.593850 3.560780 3.984514 5.341998 4.911403 1.806909 1.809011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23ClN2O2</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="7.970486"
                                 y3="1.315481"
                                 z3="-0.204726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.404998"
                                 y3="1.801373"
                                 z3="1.218789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.499685"
                                 y3="1.025677"
                                 z3="-0.678948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.542581"
                                 y3="-1.5144"
                                 z3="0.270865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.222079"
                                 y3="-0.686212"
                                 z3="0.049577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.051829"
                                 y3="-0.82793"
                                 z3="-0.945299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.538779"
                                 y3="-2.343784"
                                 z3="0.84766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.149516"
                                 y3="0.076728"
                                 z3="-0.62073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.738558"
                                 y3="-1.457602"
                                 z3="1.219731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.797494"
                                 y3="-2.26938"
                                 z3="0.043874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.54964"
                                 y3="-0.196329"
                                 z3="0.022892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.006134"
                                 y3="-1.365286"
                                 z3="-0.17908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.876227"
                                 y3="1.057035"
                                 z3="-0.582412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.628815"
                                 y3="-0.962824"
                                 z3="0.565266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.162957"
                                 y3="-0.179962"
                                 z3="0.579496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.008653"
                                 y3="-1.714456"
                                 z3="-1.116488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.30061"
                                 y3="0.635494"
                                 z3="0.420807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.210067"
                                 y3="1.511673"
                                 z3="-0.658689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.959687"
                                 y3="-0.50817"
                                 z3="0.500518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.1665"
                                 y3="-0.91782"
                                 z3="-1.260818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.33254"
                                 y3="0.24821"
                                 z3="-0.484932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.241117"
                                 y3="0.726442"
                                 z3="-0.116005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.442311"
                                 y3="3.069853"
                                 z3="0.454765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.367779"
                                 y3="1.144294"
                                 z3="0.516226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.866444"
                                 y3="-0.2079"
                                 z3="-1.359533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.252404"
                                 y3="-1.568107"
                                 z3="-1.729027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.878205"
                                 y3="-3.137694"
                                 z3="0.134047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.162353"
                                 y3="-2.839747"
                                 z3="1.761791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.534963"
                                 y3="0.48298"
                                 z3="-1.571715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.804023"
                                 y3="0.928551"
                                 z3="0.009848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.425983"
                                 y3="-0.761796"
                                 z3="2.031412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.545532"
                                 y3="-2.094469"
                                 z3="1.61283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.968648"
                                 y3="-2.887194"
                                 z3="0.948906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.7107"
                                 y3="-2.982683"
                                 z3="-0.815069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.091807"
                                 y3="1.705545"
                                 z3="-0.98057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.442493"
                                 y3="-1.94066"
                                 z3="1.018651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.382253"
                                 y3="0.123975"
                                 z3="1.283878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.891912"
                                 y3="-2.617209"
                                 z3="-1.728065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.434362"
                                 y3="2.476462"
                                 z3="-1.123798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.768751"
                                 y3="-1.117454"
                                 z3="0.914484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.959301"
                                 y3="-1.184352"
                                 z3="-1.967239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.277578"
                                 y3="3.073358"
                                 z3="-0.268578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.484265"
                                 y3="3.219302"
                                 z3="-0.078897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.578419"
                                 y3="3.861576"
                                 z3="1.20718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.190739"
                                 y3="1.81026"
                                 z3="0.214994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.81214"
                                 y3="1.573838"
                                 z3="1.36915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.769363"
                                 y3="0.151007"
                                 z3="0.793132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.66849999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5761472 0.0634171 0.0595037</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= 18915 NPrTT= 94967 LenC2= 14756 LenP2D= 45509.</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= 294 RedAO= T EigKep= 4.91D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 267 267 267 268 268 MxSgAt= 47 MxSgA2= 47.</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">-1456.05010560024</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.14534765030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095242050058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.33797073677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192623086471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.34239956649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004428829723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.36970561470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027306048203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37083719277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001131578077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37089742824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060235471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37091848027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021052030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37085735498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000061125298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37086166859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004313617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37085885419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002814402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37086321160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004357410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37086327775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37086327969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37086327991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.37086327993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1456.37086328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.450104547455e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.480662013364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.540368218630e+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">IVT=      281968 IEndB=      281968 NGot=   402653184 MDV=   402474587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474587 LenY=   402387710</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652416 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 5.50D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.52D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 8.26D-01 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.11D-03 4.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.50D-07 4.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.80D-11 2.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 4.18D-15 7.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 666 with 144 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 244.76 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">355.539 3.048 221.696 12.021 -3.177 157.058</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">534.453 -3.069 415.215 38.907 -6.424 296.115</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">PT7026.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T02:18:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-100.69006 -18.78191 -18.78123 -14.01931 -14.00070 -9.96092 -9.96060 -9.95040 -9.94970 -9.94119 -9.94102 -9.93581 -9.93412 -9.93254 -9.93034 -9.92625 -9.91677 -9.91313 -9.91270 -9.90910 -9.90819 -9.90751 -9.90634 -9.90278 -9.16908 -6.99476 -6.98105 -6.98094 -0.96368 -0.94375 -0.87956 -0.84425 -0.79433 -0.77836 -0.74672 -0.70847 -0.70415 -0.68356 -0.68149 -0.67512 -0.64359 -0.62781 -0.61446 -0.59938 -0.58521 -0.55373 -0.55051 -0.53877 -0.52083 -0.50408 -0.48734 -0.47050 -0.44784 -0.44537 -0.43798 -0.43177 -0.43041 -0.42491 -0.41071 -0.40948 -0.40487 -0.39925 -0.39576 -0.39266 -0.38812 -0.38344 -0.38134 -0.37760 -0.37542 -0.36373 -0.34423 -0.34273 -0.33546 -0.33185 -0.33035 -0.32511 -0.31998 -0.31554 -0.31051 -0.29974 -0.29705 -0.28715 -0.28361 -0.25725 -0.25086 -0.23536 -0.23031 -0.22920 -0.20940 -0.20046 -0.17882 -0.16625</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.04224 -0.04073 -0.03761 -0.02600 -0.00345 0.03178 0.05492 0.06894 0.07253 0.08227 0.08672 0.09184 0.09696 0.10015 0.10370 0.11034 0.11560 0.11906 0.12491 0.12903 0.13316 0.13495 0.14455 0.14837 0.15208 0.15554 0.15786 0.16031 0.16300 0.16486 0.16882 0.17017 0.17457 0.17749 0.18202 0.18328 0.18645 0.18812 0.19853 0.20351 0.20730 0.21310 0.21844 0.22440 0.22748 0.23351 0.23884 0.25409 0.26351 0.26609 0.26917 0.27258 0.28585 0.28712 0.28981 0.29461 0.30201 0.30710 0.30829 0.31511 0.31994 0.32762 0.33172 0.33584 0.34066 0.34413 0.34700 0.35186 0.35857 0.36608 0.37131 0.37230 0.37831 0.38366 0.38758 0.39213 0.39721 0.40244 0.40765 0.41504 0.41709 0.42373 0.42920 0.43356 0.43745 0.44243 0.44513 0.45676 0.46423 0.46671 0.47898 0.47916 0.49786 0.50015 0.51264 0.51976 0.52580 0.53256 0.54928 0.57556 0.58903 0.59965 0.60771 0.61579 0.62085 0.62236 0.63053 0.64250 0.65008 0.66690 0.69295 0.70225 0.70731 0.72867 0.73292 0.75651 0.76206 0.79494 0.80376 0.81437 0.82022 0.83065 0.84077 0.85765 0.86415 0.88489 0.88907 0.90007 0.91082 0.91735 0.92443 0.94064 0.95480 0.96175 0.96800 0.97705 0.97822 0.99134 1.00313 1.01191 1.02889 1.03447 1.04422 1.04549 1.05829 1.06626 1.07347 1.09519 1.10165 1.11277 1.12794 1.13189 1.13208 1.14232 1.14755 1.15345 1.16951 1.17828 1.19430 1.20388 1.22178 1.23653 1.26922 1.28773 1.34122 1.35271 1.38045 1.44766 1.45784 1.52758 1.54957 1.57514 1.72251 1.75844 5.88763 5.91843 5.92235 8.81682 22.28138 22.31753 22.50717 22.51257 22.53147 22.53741 22.54280 22.56774 22.57061 22.58589 22.60772 22.62980 22.63102 22.66446 22.67152 22.69738 22.71623 22.77434 22.78605 31.53198 31.56480 41.54962 41.56487 217.71817</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.080079 -0.305317 -0.300398 -0.092743 -0.175215 -0.370179 -0.351271 -0.407042 -0.384850 -0.495688 0.485858 0.506748 -0.361983 -0.366903 -0.514410 -0.465007 0.228758 -0.221480 -0.222257 -0.333431 0.173476 -0.118079 -0.530314 -0.530044 0.229312 0.195367 0.185217 0.209403 0.216212 0.215512 0.219733 0.203979 0.221897 0.197393 0.237725 0.222090 0.287309 0.236640 0.247630 0.248253 0.249080 0.253637 0.219821 0.229919 0.229218 0.254068 0.222436</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.080079 -0.305317 -0.300398 -0.092743 -0.175215 0.054500 0.043350 0.024683 0.038862 -0.076398 0.485858 0.506748 -0.124258 -0.144813 -0.227100 -0.228368 0.228758 0.026150 0.025996 -0.084351 0.173476 -0.118079 0.173063 0.175677</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.66505874e+00 -5.57596965e-01 1.09152594e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.55538912e+02 3.04794223e+00 2.21696417e+02 1.20210969e+01 -3.17652527e+00 1.57058196e+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">-14.0966 -4.7037 -1.6689 -0.0018 -0.0018 -0.0014 10.2286 19.1341 26.1333</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">10.0588 19.1217 26.0725 40.9394 61.1006 66.9632 88.6062 103.0606 111.9295 128.2683 152.4176 162.1494 164.2643 176.0510 191.8421 215.8764 243.0343 253.5236 266.8648 278.4406 303.4806 312.8265 328.8462 348.5200 383.4926 395.0348 410.7316 411.3803 440.1045 455.8312 473.2643 491.2603 506.6882 540.3992 555.8360 581.8083 620.8765 625.7079 645.7385 694.2601 705.0624 730.6780 733.1226 750.2195 779.6405 797.2738 806.8133 832.8832 847.7896 884.6572 911.8015 918.1159 924.3698 940.8466 944.9767 947.1811 954.6941 982.2058 985.1073 1005.6178 1008.9388 1055.3472 1061.5011 1080.6564 1087.6916 1095.1801 1112.8986 1114.8183 1118.5831 1126.0076 1146.3789 1151.6567 1153.6613 1156.5049 1176.4642 1185.7898 1196.2539 1207.2557 1231.6698 1242.4875 1242.7050 1257.0847 1287.9634 1299.8210 1302.8944 1330.9068 1344.5630 1355.5113 1361.8859 1368.5518 1373.4107 1379.1415 1392.3110 1405.5025 1413.5288 1423.7920 1442.3528 1453.0397 1456.7896 1457.1727 1459.3156 1463.8760 1467.3701 1473.5311 1477.6941 1482.5976 1488.3676 1491.1831 1571.3199 1575.5932 1609.9104 1612.9898 2850.0076 2853.5252 2866.5990 2912.8982 2925.4536 2969.4338 2971.9508 2987.7720 3032.0011 3048.8012 3056.5986 3065.2718 3068.3062 3090.2626 3120.2059 3120.4125 3125.3507 3148.3650 3152.4744 3157.1607 3161.2876 3169.3225 3175.0100</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">5.9312 4.6307 4.0248 5.4517 3.5269 3.6210 4.9225 3.8432 2.8806 4.6164 1.3271 1.5545 2.3885 1.8364 5.4530 3.8463 3.5087 3.1518 2.6280 3.7064 6.1070 2.5868 4.7849 4.4327 3.2354 2.3537 3.5665 4.4240 3.6884 4.8569 2.9749 3.6109 2.8067 5.0766 4.1218 4.5445 4.0676 6.9858 2.5949 3.1219 5.9254 4.4676 4.4106 3.6804 2.6183 1.4203 1.7865 1.4938 1.5571 4.8589 1.6726 2.8739 1.3818 1.3692 2.2092 4.6439 1.4617 4.0443 3.6764 2.5086 1.8764 1.7862 2.1333 2.7334 2.5823 2.4812 1.2569 1.2422 1.4297 1.9116 1.9129 2.8210 1.3119 1.5813 1.9659 1.8346 1.1574 1.1501 1.4304 1.5221 2.3216 1.8003 1.5071 1.3097 1.4313 1.6286 1.4811 2.0093 1.9100 2.8038 1.9986 1.8585 1.9637 1.7229 3.7387 1.1860 1.3609 1.0946 1.0968 1.0562 1.0711 1.1040 1.1085 1.1608 1.1053 2.1774 1.0570 2.4889 7.3239 7.2273 6.2462 6.7045 1.0703 1.0715 1.0693 1.0689 1.0709 1.0311 1.0312 1.0868 1.0892 1.0897 1.0904 1.1038 1.1038 1.0894 1.1026 1.1026 1.0889 1.0869 1.0880 1.0918 1.0950 1.0960 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0004 0.0010 0.0016 0.0054 0.0078 0.0096 0.0228 0.0241 0.0213 0.0447 0.0182 0.0241 0.0380 0.0335 0.1182 0.1056 0.1221 0.1194 0.1103 0.1693 0.3314 0.1492 0.3049 0.3172 0.2803 0.2164 0.3545 0.4411 0.4209 0.5946 0.3926 0.5134 0.4245 0.8735 0.7503 0.9063 0.9238 1.6114 0.6375 0.8866 1.7355 1.4053 1.3967 1.2204 0.9377 0.5319 0.6852 0.6106 0.6594 2.2405 0.8193 1.4273 0.6956 0.7141 1.1623 2.4547 0.7849 2.2988 2.1021 1.4947 1.1254 1.1721 1.4162 1.8808 1.8000 1.7534 0.9172 0.9096 1.0540 1.4280 1.4812 2.2044 1.0288 1.2461 1.6031 1.5199 0.9759 0.9876 1.2785 1.3844 2.1124 1.6762 1.4730 1.3037 1.4315 1.6997 1.5776 2.1752 2.0872 3.0940 2.2211 2.0827 2.2429 2.0052 4.4013 1.4166 1.6681 1.3617 1.3714 1.3214 1.3439 1.3939 1.4063 1.4849 1.4220 2.8200 1.3796 3.2608 10.6542 10.5710 9.5383 10.2773 5.1221 5.1406 5.1769 5.3435 5.3997 5.3567 5.3661 5.7161 5.8996 5.9679 6.0021 6.1103 6.1226 6.1295 6.3243 6.3257 6.2666 6.3479 6.3707 6.4116 6.4475 6.4863 6.5101</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="0.899547"
                        z3="0.032084"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.175174"
                        y3="3.044848"
                        z3="0.662947"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.072595"
                        y3="1.079737"
                        z3="0.548022"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.53437"
                        y3="-0.036922"
                        z3="-1.354331"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.607783"
                        y3="-1.34976"
                        z3="-1.81308"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.238496"
                        y3="-3.046466"
                        z3="-0.066751"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.502692"
                        y3="-2.882005"
                        z3="1.571026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.8586"
                        y3="0.701231"
                        z3="-1.488185"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.105994"
                        y3="1.016153"
                        z3="0.114486"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.733106"
                        y3="-0.812956"
                        z3="2.009722"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.87603"
                        y3="-2.094632"
                        z3="1.504106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.619446"
                        y3="-2.897609"
                        z3="0.734076"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.343125"
                        y3="-2.856292"
                        z3="-1.029218"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.391604"
                        y3="1.897244"
                        z3="-0.790094"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.776179"
                        y3="-1.870179"
                        z3="0.943551"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.080302"
                        y3="0.073722"
                        z3="1.290152"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.520546"
                        y3="-2.45334"
                        z3="-1.935467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.723895"
                        y3="2.709185"
                        z3="-0.849804"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.091033"
                        y3="-1.009273"
                        z3="0.926548"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.606287"
                        y3="-1.03535"
                        z3="-2.08833"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.003387"
                        y3="3.091272"
                        z3="-0.066996"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.214315"
                        y3="3.247369"
                        z3="0.15234"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.330109"
                        y3="3.775647"
                        z3="1.471283"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.902272"
                        y3="1.755031"
                        z3="0.288934"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.531557"
                        y3="1.451443"
                        z3="1.436748"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.462246"
                        y3="0.06293"
                        z3="0.745105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.66849999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23ClN2O2/c1-23-18-8-3-15(13-19(18)24-2)14-21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h3-8,13H,9-12,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,16,18,19,13,14,20,6,7,8,9,15,10,12,22,11,21,17,1,4,5,3,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:47ClOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s10;s11;s11;s12;s12;s2s15;s13;s14;s16;s3s17s20;s1s18s19;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
