<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005769</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.7096"
                        y3="1.6925"
                        z3="-2.3267"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.9196"
                        y3="-2.8128"
                        z3="-0.6778"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.0392"
                        y3="0.6959"
                        z3="-0.9901"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.8827"
                        y3="2.4697"
                        z3="0.9524"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9938"
                        y3="-0.3925"
                        z3="1.3720"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8114"
                        y3="1.1138"
                        z3="-0.2616"/>
                  <atom elementType="C" id="a7" x3="1.6853" y3="0.3707" z3="1.0871"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.2022"
                        y3="-1.4639"
                        z3="0.2771"/>
                  <atom elementType="C" id="a9" x3="4.1508" y3="0.6161" z3="1.2450"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0935"
                        y3="-0.7822"
                        z3="-1.1071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.2131"
                        y3="1.1396"
                        z3="-0.2002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5485"
                        y3="0.9651"
                        z3="-1.1129"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2543"
                        y3="-2.6182"
                        z3="0.4062"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6779"
                        y3="1.4612"
                        z3="-0.3891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6382"
                        y3="-3.8823"
                        z3="0.6133"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.7712"
                        y3="0.6312"
                        z3="-0.1393"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.6765"
                        y3="2.7806"
                        z3="0.0225"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8720"
                        y3="1.1858"
                        z3="0.5467"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.7937"
                        y3="-0.7131"
                        z3="-0.5480"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.7987"
                        y3="3.2337"
                        z3="0.6861"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9670"
                        y3="0.3643"
                        z3="0.8005"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.9019"
                        y3="-1.5120"
                        z3="-0.2808"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.9897"
                        y3="-0.9722"
                        z3="0.3941"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.0888"
                        y3="-3.5708"
                        z3="-0.3692"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.9756"
                        y3="-0.8346"
                        z3="2.3743"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9488"
                        y3="2.1835"
                        z3="-0.0520"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8413"
                        y3="-0.3251"
                        z3="1.1074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5095"
                        y3="1.1002"
                        z3="1.8880"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2291"
                        y3="-1.8443"
                        z3="0.3813"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1022"
                        y3="0.1406"
                        z3="1.5104"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.9984"
                        y3="1.4495"
                        z3="1.9414"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9734"
                        y3="-1.0525"
                        z3="-1.7068"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.2457"
                        y3="-1.1576"
                        z3="-1.6907"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.2724"
                        y3="2.2351"
                        z3="-0.1989"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.1367"
                        y3="0.7991"
                        z3="-0.6856"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4591"
                        y3="-0.0687"
                        z3="-1.4276"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.1898"
                        y3="-2.4238"
                        z3="0.3056"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.5307"
                        y3="1.3851"
                        z3="-2.7475"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.9014"
                        y3="-4.6747"
                        z3="0.6873"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6842"
                        y3="-4.1502"
                        z3="0.7128"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.1449"
                        y3="3.4606"
                        z3="-0.1696"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.9822"
                        y3="-1.2000"
                        z3="-1.0742"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.8640"
                        y3="4.2602"
                        z3="1.0314"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.8313"
                        y3="0.7643"
                        z3="1.3280"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8871"
                        y3="-1.5303"
                        z3="0.6382"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.2345"
                        y3="-3.6627"
                        z3="0.7124"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.9304"
                        y3="-4.5821"
                        z3="-0.7580"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.9736"
                        y3="-3.1685"
                        z3="-0.8741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,24,13,23,21,17,9,20,11,7,19,10,8,5,22,14,16,18,6,12,4,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,8.3,11.3,15.3,16.3,17.3,18.3,21.2/rA:48OONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s8;s12;s13;s14;s14;s4s16;s16;s4s17;s18;s2s19;s21s22;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s1;s15;s15;s17;s19;s20;s21;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-14701.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=000005769.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005769</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 14 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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="51">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 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 38 22 24 6 10 11 18 20 7 8 9 25 7 12 26 27 28 10 13 29 11 30 31 32 33 34 35 14 36 15 37 16 17 39 40 18 19 20 41 21 22 42 43 23 44 23 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4242 0.9725 1.3601 1.4272 1.4876 1.4837 1.4829 1.3465 1.3527 1.5414 1.546 1.5401 1.0956 1.545 1.5303 1.0987 1.094 1.0975 1.5468 1.4992 1.1 1.5384 1.0962 1.0967 1.0986 1.0956 1.0971 1.0975 1.508 1.0843 1.3372 1.0868 1.3952 1.3821 1.0845 1.0843 1.4107 1.4052 1.3802 1.0835 1.3922 1.392 1.0828 1.085 1.3971 1.0887 1.3893 1.0846 1.0952 1.095 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">12 22 6 6 10 18 7 7 7 8 8 9 3 3 3 7 7 12 5 5 5 6 6 27 5 5 5 10 10 13 5 5 5 11 11 30 3 3 3 8 8 32 3 3 3 9 9 34 1 1 1 6 6 14 8 8 15 12 12 16 13 13 39 14 14 18 14 14 20 4 4 16 16 16 22 4 4 17 18 18 23 2 2 19 21 21 22 2 2 2 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 3 3 4 5 5 5 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 11 11 11 12 12 12 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 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">38 24 10 11 11 20 8 9 25 9 25 25 7 12 26 12 26 26 6 27 28 27 28 28 10 13 29 13 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 6 14 36 14 36 36 15 37 37 16 17 17 39 40 40 18 19 19 20 41 41 16 21 21 22 42 42 17 43 43 23 44 44 19 23 23 22 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">107.628 117.0966 110.4072 107.9675 108.1268 118.2205 109.0669 107.3516 110.7805 107.1078 111.7456 110.6198 111.0846 112.4222 105.2914 111.8097 108.1771 107.695 109.2815 109.6681 109.2819 112.6472 109.2931 106.5964 108.5948 112.7907 107.3615 111.8365 107.6243 108.4106 109.3138 110.3626 109.9313 109.8711 110.0947 107.247 111.7808 108.5097 110.7959 108.8916 112.3378 104.1643 111.5029 110.0112 109.7411 109.9303 110.12 105.3565 109.3378 109.453 104.4134 111.8506 108.7924 112.6995 124.0319 118.2693 117.6863 121.8374 117.1401 121.0225 120.4108 121.6477 117.9415 117.6891 121.9765 120.3343 117.1129 123.167 119.7086 121.8428 120.0957 118.0615 120.394 124.0211 115.5845 124.1121 115.0546 120.8327 121.6154 119.7309 118.6537 120.2121 120.211 119.5769 120.0178 116.1177 123.8645 111.5363 107.1719 111.5336 107.0019 112.2466 107.0024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="145">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">38 38 38 24 24 22 22 22 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 20 20 18 18 8 8 8 9 9 9 25 25 25 7 7 7 9 9 9 25 25 25 7 7 7 8 8 8 25 25 25 3 3 3 12 12 12 26 26 26 3 3 3 7 7 7 26 26 26 5 5 5 13 13 13 29 29 29 5 5 10 10 29 29 5 5 5 30 30 30 31 31 31 1 1 6 6 36 36 8 8 37 37 12 12 17 17 12 12 16 16 14 14 19 19 14 14 18 18 14 14 41 41 4 4 16 16 16 16 42 42 18 18 44 44 2 2 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 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 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">12 12 12 22 22 24 24 24 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 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 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">6 14 36 19 23 46 47 48 7 12 26 7 12 26 8 32 33 8 32 33 9 34 35 9 34 35 16 21 17 43 6 27 28 6 27 28 6 27 28 10 13 29 10 13 29 10 13 29 11 30 31 11 30 31 11 30 31 5 27 28 5 27 28 5 27 28 1 14 36 1 14 36 1 14 36 3 32 33 3 32 33 3 32 33 15 37 15 37 15 37 3 34 35 3 34 35 3 34 35 16 17 16 17 16 17 39 40 39 40 18 19 18 19 20 41 20 41 4 21 4 21 22 42 22 42 4 43 4 43 23 44 23 44 2 23 2 23 22 45 22 45 21 45 21 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">54.2309 177.0692 -62.0446 179.9901 -0.0036 -63.1916 -179.9973 63.1978 52.4666 -73.679 169.3403 -65.5433 168.3111 51.3304 -63.6851 176.218 62.4408 54.227 -65.87 -179.6471 54.7356 -67.4997 177.0243 -64.7281 173.0366 57.5606 -0.0137 179.9865 -0.0156 179.721 -63.089 60.8459 177.3584 52.6378 176.5727 -66.9149 173.5147 -62.5503 53.9621 52.3285 -72.2157 168.4249 -63.5547 171.9012 52.5418 175.1488 50.6046 -68.7548 -63.1815 175.8705 57.7719 53.8359 -67.1121 174.7893 175.8403 54.8923 -63.2063 9.7265 -112.436 129.2722 136.2107 14.0482 -104.2436 -105.3668 132.4707 14.1789 -55.5386 -176.9372 57.919 178.7086 57.31 -67.8338 59.9995 -61.3991 173.4571 8.9207 128.7936 -116.3572 134.0277 -106.0993 8.7499 -107.006 12.8669 127.7161 -118.7368 62.581 118.5129 -60.1693 0.0132 -178.669 8.686 130.9679 -113.3844 129.9324 -107.7857 7.8621 -112.1681 10.1138 125.7616 117.4597 -62.6277 -121.2082 58.7043 1.7449 -178.3426 -179.3558 0.6762 -0.6664 179.3655 179.9058 -0.055 -0.0033 -179.9642 -179.9364 1.3019 -0.0231 -178.7848 0.0227 -179.9776 179.9843 -0.016 179.9679 0.1744 0.008 -179.7855 0.0338 -179.6883 178.8404 -0.8817 -179.9935 0.0026 0.0068 -179.9972 -179.9842 0.0096 -0.1739 179.8199 0.0107 179.9911 -179.9854 -0.005 179.9749 -0.0039 -0.0189 -179.9977</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 18528 NPrTT= 94104 LenC2= 16322 LenP2D= 51482.</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= 288 RedAO= T EigKep= 3.20D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 288</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="138">0.00181 0.00484 0.00633 0.00649 0.00766 0.00959 0.01331 0.01566 0.01664 0.02000 0.02091 0.02109 0.02144 0.02153 0.02162 0.02181 0.02198 0.02219 0.02229 0.02233 0.02271 0.02310 0.02326 0.02348 0.02447 0.02533 0.02865 0.02920 0.02926 0.03467 0.03699 0.04009 0.04174 0.04547 0.04628 0.04655 0.05015 0.05126 0.05224 0.05259 0.05658 0.06054 0.06398 0.06585 0.07322 0.07549 0.07581 0.07873 0.08116 0.08230 0.08574 0.08669 0.08935 0.09190 0.09376 0.09952 0.10056 0.10716 0.12040 0.14014 0.14798 0.15096 0.15828 0.15934 0.15995 0.15999 0.16000 0.16001 0.16008 0.16025 0.16042 0.16141 0.17365 0.17497 0.17991 0.19551 0.21915 0.22146 0.22406 0.22492 0.23644 0.23942 0.24471 0.24657 0.24844 0.25043 0.25343 0.26142 0.26720 0.27241 0.27677 0.28817 0.30042 0.31263 0.31765 0.32014 0.32427 0.32640 0.33113 0.33684 0.33840 0.33911 0.33947 0.33995 0.34005 0.34063 0.34092 0.34133 0.34200 0.34206 0.34214 0.34253 0.34948 0.34980 0.35194 0.35402 0.35414 0.35465 0.35531 0.35547 0.35659 0.35768 0.39398 0.41093 0.41606 0.42450 0.45039 0.45470 0.45940 0.46841 0.46954 0.48013 0.48657 0.52318 0.53179 0.54312 0.55132 0.58360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.57206854D-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">0.00086054 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000041 0.000007 0.005648 0.000860</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.551417e-08</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="51">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 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">12 38 22 24 6 10 11 18 20 7 8 9 25 7 12 26 27 28 10 13 29 11 30 31 32 33 34 35 14 36 15 37 16 17 39 40 18 19 20 41 21 22 42 43 23 44 23 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4632 1.0124 1.4049 1.4653 1.5121 1.4985 1.4993 1.3898 1.3471 1.5562 1.5664 1.5557 1.1044 1.5586 1.5659 1.1075 1.1045 1.1048 1.58 1.5113 1.1086 1.5724 1.106 1.1067 1.104 1.1045 1.1043 1.1049 1.5224 1.1109 1.3567 1.1023 1.4465 1.3987 1.0957 1.0977 1.4557 1.4282 1.4286 1.0936 1.4292 1.4011 1.0937 1.0966 1.3953 1.0943 1.433 1.0939 1.1073 1.0999 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">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 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">12 22 6 6 10 18 7 7 7 8 8 9 3 3 3 7 7 12 5 5 5 6 6 27 5 5 5 10 10 13 5 5 5 11 11 30 3 3 3 8 8 32 3 3 3 9 9 34 1 1 1 6 6 14 8 8 15 12 12 16 13 13 39 14 14 18 14 14 20 4 4 16 16 16 22 4 4 17 18 18 23 2 2 19 21 21 22 2 2 2 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 3 3 4 5 5 5 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 11 11 11 12 12 12 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 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">38 24 10 11 11 20 8 9 25 9 25 25 7 12 26 12 26 26 6 27 28 27 28 28 10 13 29 13 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 6 14 36 14 36 36 15 37 37 16 17 17 39 40 40 18 19 19 20 41 41 16 21 21 22 42 42 17 43 43 23 44 44 19 23 23 22 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">102.8804 117.9763 110.7839 108.0456 109.1364 116.9775 109.9804 109.2225 109.9737 107.8089 109.5832 110.2408 110.2979 107.605 105.1191 117.1755 110.0089 105.8885 107.9226 110.4047 110.2179 111.8218 110.1886 106.2997 106.0886 113.7643 107.5583 111.9302 109.2921 108.0644 108.2408 110.181 109.6408 110.7623 110.7497 107.2684 111.6764 108.2572 108.3531 110.6572 110.8039 106.9267 110.1353 108.4175 107.6636 111.4384 111.412 107.6336 106.4778 109.5163 109.4667 111.7271 109.4376 110.1326 125.1489 116.2881 118.558 123.0262 118.914 118.0512 121.6854 121.6038 116.7109 117.3085 124.3066 118.3821 120.4046 119.0574 120.5155 123.4104 117.443 119.1456 120.9767 121.4635 117.5403 123.8089 116.1555 120.0355 121.5069 117.0762 121.4161 115.511 123.7594 120.7295 119.2475 119.8203 120.9299 111.4401 104.9811 111.468 109.5818 109.6678 109.5918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="144">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">38 38 38 24 24 22 22 22 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 20 20 18 18 8 8 8 9 9 9 25 25 25 7 7 7 9 9 9 25 25 25 7 7 7 8 8 8 25 25 25 3 3 3 12 12 12 26 26 26 3 3 3 7 7 7 26 26 26 5 5 5 13 13 13 29 29 29 5 5 10 10 29 29 5 5 5 30 30 30 31 31 31 1 1 6 6 36 36 8 8 37 37 12 12 17 17 12 12 16 16 14 14 19 19 14 14 18 18 14 14 41 41 4 4 16 16 16 16 42 42 18 18 44 44 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 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 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">12 12 12 22 22 24 24 24 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 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 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">6 14 36 19 23 46 47 48 7 12 26 7 12 26 8 32 33 8 32 33 9 34 35 9 34 35 16 21 17 43 6 27 28 6 27 28 6 27 28 10 13 29 10 13 29 10 13 29 11 30 31 11 30 31 11 30 31 5 27 28 5 27 28 5 27 28 1 14 36 1 14 36 1 14 36 3 32 33 3 32 33 3 32 33 15 37 15 37 15 37 3 34 35 3 34 35 3 34 35 16 17 16 17 16 17 39 40 39 40 18 19 18 19 20 41 20 41 4 21 4 21 22 42 22 42 4 43 4 43 23 44 23 44 2 23 2 23 22 45 22 45 21 45 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">28.2688 149.227 -89.936 -179.5269 0.3455 -61.8244 179.6322 61.0624 49.1207 -79.8003 167.6647 -70.3797 160.6993 48.1642 -66.6407 171.2953 55.672 52.2026 -69.8615 174.5153 53.8164 -68.3515 175.4732 -66.7198 171.1124 54.9371 0.6698 -178.9516 -1.1948 178.9411 -68.3555 54.1341 171.2705 49.7709 172.2605 -70.603 170.8733 -66.637 50.4994 51.3055 -72.1785 168.1722 -67.6907 168.8253 49.176 172.3114 48.8274 -70.8219 -65.239 173.5095 55.6713 54.2394 -67.0121 175.1497 173.8212 52.5697 -65.2685 15.412 -106.2037 135.8042 138.9424 17.3267 -100.6654 -100.0966 138.2877 20.2956 -43.1572 -162.6884 75.0669 -168.0479 72.4209 -49.8238 68.8568 -50.6744 -172.9191 13.3705 134.0436 -107.5254 137.9978 -101.3291 17.1019 -102.3265 18.3467 136.7776 -121.0966 59.729 118.6591 -60.5153 -1.7346 179.0911 11.3162 131.6801 -108.0845 132.2076 -107.4286 12.8068 -108.9034 11.4605 131.6959 146.664 -34.4252 -95.6135 83.2973 26.2318 -154.8574 -179.4694 0.5488 -0.3122 179.706 176.7759 -3.8445 -2.1438 177.2359 -177.2348 4.4809 1.7304 -176.5539 0.9953 -179.3893 -178.4223 1.1931 179.6834 -1.9569 -0.9431 177.4166 -0.0125 179.8465 178.2466 -1.8944 179.094 -0.5864 -0.5442 179.7753 179.9009 0.0243 1.4788 -178.3977 -0.3814 -179.8346 179.2853 -0.168 -179.2118 0.2352 0.6542</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.7096"
                                 y3="1.6925"
                                 z3="-2.3267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.9196"
                                 y3="-2.8128"
                                 z3="-0.6778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.0392"
                                 y3="0.6959"
                                 z3="-0.9901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.8827"
                                 y3="2.4697"
                                 z3="0.9524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.9938"
                                 y3="-0.3925"
                                 z3="1.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8114"
                                 y3="1.1138"
                                 z3="-0.2616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.6853" y3="0.3707" z3="1.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.2022"
                                 y3="-1.4639"
                                 z3="0.2771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.1508" y3="0.6161" z3="1.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0935"
                                 y3="-0.7822"
                                 z3="-1.1071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.2131"
                                 y3="1.1396"
                                 z3="-0.2002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5485"
                                 y3="0.9651"
                                 z3="-1.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2543"
                                 y3="-2.6182"
                                 z3="0.4062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6779"
                                 y3="1.4612"
                                 z3="-0.3891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6382"
                                 y3="-3.8823"
                                 z3="0.6133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.7712"
                                 y3="0.6312"
                                 z3="-0.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.6765"
                                 y3="2.7806"
                                 z3="0.0225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.8720"
                                 y3="1.1858"
                                 z3="0.5467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.7937"
                                 y3="-0.7131"
                                 z3="-0.5480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.7987"
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                           <atom elementType="C"
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                                 x3="-3.9670"
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.9019"
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.9897"
                                 y3="-0.9722"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.0888"
                                 y3="-3.5708"
                                 z3="-0.3692">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="2.9756"
                                 y3="-0.8346"
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                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9488"
                                 y3="2.1835"
                                 z3="-0.0520">
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                           <atom elementType="H"
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                                 x3="0.8413"
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                           <atom elementType="H"
                                 id="a28"
                                 x3="1.5095"
                                 y3="1.1002"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="4.2291"
                                 y3="-1.8443"
                                 z3="0.3813">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="5.1022"
                                 y3="0.1406"
                                 z3="1.5104">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="3.9984"
                                 y3="1.4495"
                                 z3="1.9414">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9734"
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                           <atom elementType="H"
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                                 id="a39"
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                                 y3="-4.1502"
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                                 id="a43"
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                                 id="a44"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.8871"
                                 y3="-1.5303"
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.2345"
                                 y3="-3.6627"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.9304"
                                 y3="-4.5821"
                                 z3="-0.7580">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.9736"
                                 y3="-3.1685"
                                 z3="-0.8741">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,24,13,23,21,17,9,20,11,7,19,10,8,5,22,14,16,18,6,12,4,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,8.3,11.3,15.3,16.3,17.3,18.3,21.2/rA:48OONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s8;s12;s13;s14;s14;s4s16;s16;s4s17;s18;s2s19;s21s22;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s1;s15;s15;s17;s19;s20;s21;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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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3367416 0.1779052 0.1337117</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">48  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="288">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="288">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7681 -3.4151 1.4739</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1184</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.6452 -138.0679 -150.4839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.0001 1.0790 3.4406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4205 -1.0023 -13.4182 19.0001 1.0790 3.4406</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.0115 2.0048 -4.5814 -30.4958 -82.4000 0.4695 0.2154 -4.4429 11.6901 13.6597</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6340.3479 -3135.2648 -889.9096 304.7427 -9.6707 178.5178 14.7212 -21.3026 15.4916 -1590.8863 -1342.7254 -781.4413 -24.1709 36.5257 9.3377</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.14322"
                                 y3="1.942917"
                                 z3="-2.213675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.844453"
                                 y3="-2.768227"
                                 z3="-0.044254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.020024"
                                 y3="0.805515"
                                 z3="-0.722216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.107746"
                                 y3="2.842619"
                                 z3="0.394306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.861323"
                                 y3="-0.779992"
                                 z3="1.322247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.669516"
                                 y3="0.956489"
                                 z3="-0.059018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.470794"
                                 y3="-0.149633"
                                 z3="1.020861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.3633"
                                 y3="-1.588747"
                                 z3="0.078299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.889084"
                                 y3="0.354727"
                                 z3="1.598352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.243495"
                                 y3="-0.610999"
                                 z3="-1.15708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.072559"
                                 y3="1.185142"
                                 z3="0.275753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.593236"
                                 y3="1.051022"
                                 z3="-1.192411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.614501"
                                 y3="-2.881421"
                                 z3="-0.150283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.721226"
                                 y3="1.619146"
                                 z3="-0.675433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.177111"
                                 y3="-4.115663"
                                 z3="-0.177392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.826422"
                                 y3="0.788209"
                                 z3="-0.250684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.868143"
                                 y3="3.006999"
                                 z3="-0.582624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.998676"
                                 y3="1.46106"
                                 z3="0.289707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.842698"
                                 y3="-0.637131"
                                 z3="-0.340053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.065334"
                                 y3="3.573079"
                                 z3="-0.046837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.108265"
                                 y3="0.677277"
                                 z3="0.733552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.950074"
                                 y3="-1.374639"
                                 z3="0.09922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.097067"
                                 y3="-0.715467"
                                 z3="0.65004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.976699"
                                 y3="-3.591536"
                                 z3="0.38837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.789689"
                                 y3="-1.451554"
                                 z3="2.19606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.693187"
                                 y3="1.954429"
                                 z3="0.420614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.760069"
                                 y3="-0.926385"
                                 z3="0.687009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.042518"
                                 y3="0.287885"
                                 z3="1.940486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.430691"
                                 y3="-1.835203"
                                 z3="0.248158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.853137"
                                 y3="-0.075571"
                                 z3="1.928048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.519704"
                                 y3="0.999762"
                                 z3="2.418248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.160975"
                                 y3="-0.64391"
                                 z3="-1.770221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.407028"
                                 y3="-0.909267"
                                 z3="-1.813737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.997149"
                                 y3="2.270152"
                                 z3="0.466688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.057612"
                                 y3="0.994382"
                                 z3="-0.186925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.428345"
                                 y3="0.043603"
                                 z3="-1.630594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.528745"
                                 y3="-2.793378"
                                 z3="-0.319245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.142264"
                                 y3="1.816017"
                                 z3="-2.109826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.579852"
                                 y3="-5.016598"
                                 z3="-0.356747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.253828"
                                 y3="-4.260641"
                                 z3="-0.020283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.065874"
                                 y3="3.6519"
                                 z3="-0.951898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.006768"
                                 y3="-1.191337"
                                 z3="-0.776159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.173074"
                                 y3="4.662012"
                                 z3="0.025461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.970012"
                                 y3="1.217575"
                                 z3="1.137148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.962739"
                                 y3="-1.288128"
                                 z3="0.99551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.170316"
                                 y3="-3.475949"
                                 z3="1.472478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.672563"
                                 y3="-4.627095"
                                 z3="0.17658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.894507"
                                 y3="-3.350145"
                                 z3="-0.181898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,24,13,23,21,17,9,20,11,7,19,10,8,5,22,14,16,18,6,12,4,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,8.3,11.3,15.3,16.3,17.3,18.3,21.2/rA:48OONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s8;s12;s13;s14;s14;s4s16;s16;s4s17;s18;s2s19;s21s22;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s1;s15;s15;s17;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.542385 0.000000 2.653400 6.900969 0.000000 5.067715 5.634115 6.553319 0.000000 4.782140 6.194860 2.592074 7.043733 0.000000 2.427463 5.852320 1.512117 5.156086 2.518663 0.000000 3.866303 5.158766 2.520068 5.505377 1.556200 1.558568 0.000000 4.759680 6.320000 2.547774 7.849287 1.566356 3.060389 2.557548 0.000000 4.959200 7.602073 2.518632 7.522962 1.555671 2.834691 2.536927 2.522716 0.000000 3.471316 6.554016 1.498519 7.394088 2.514294 2.477936 2.845831 1.580033 2.990287 0.000000 3.918228 7.973493 1.499296 7.370080 2.534560 2.437000 3.017613 2.869929 1.572425 2.442638 0.000000 1.463195 5.265229 2.484081 4.407353 3.849719 1.565853 2.666506 4.031915 4.374448 3.128487 3.778781 0.000000 5.449449 5.461157 3.753007 8.112049 2.577842 3.953591 3.184700 1.511277 3.892934 2.562048 4.341011 4.542648 0.000000 2.438683 4.914827 3.828986 2.887336 4.751973 2.556312 3.288000 5.248051 5.293752 4.574335 4.906474 1.522446 5.626541 0.000000 6.707425 6.171916 4.953737 9.393826 3.670877 5.292786 4.480706 2.546635 4.862567 3.639624 5.394970 5.865263 1.356694 6.952202 0.000000 3.742387 3.705029 4.869362 2.505674 5.187323 3.505230 3.656229 5.717637 6.022777 5.336984 5.935712 2.609725 5.761777 1.446488 7.006332 0.000000 2.799675 6.127714 4.470331 2.448925 5.646128 3.304311 4.243362 6.281943 5.867062 5.506857 5.335402 2.516608 6.854869 1.398690 8.201257 2.439572 0.000000 4.863580 4.245255 6.138280 1.389799 6.358305 4.708314 4.806774 7.058382 7.097729 6.734338 7.076630 3.907255 7.110450 2.478561 8.334169 1.455654 2.773096 0.000000 4.368388 2.373306 5.086585 3.774691 4.991138 3.867073 3.615103 5.308767 6.131437 5.151463 6.220142 3.083853 4.993944 2.541843 6.109429 1.428232 3.779984 2.476952 0.000000 4.200885 6.388990 5.828930 1.347146 6.715324 4.560242 5.244308 7.492008 6.965596 6.850023 6.593940 3.839415 7.973214 2.453490 9.306827 2.802522 1.428559 2.333455 4.226276 0.000000 6.153543 3.751493 7.276553 2.409322 7.144603 5.838569 5.647321 7.835082 8.050435 7.699514 8.209348 5.094422 7.657747 3.787400 8.768056 2.487536 4.202180 1.429162 2.830741 3.628808 0.000000 5.754191 1.404931 6.408581 4.230508 5.968395 5.176853 4.679117 6.317038 7.211947 6.365668 7.476698 4.484104 5.770368 3.811902 6.718045 2.462303 4.898785 2.842505 1.401128 5.028320 2.440111 0.000000 6.536703 2.502980 7.406043 3.701909 6.991081 6.045799 5.608810 7.533033 8.113151 7.560453 8.396142 5.339856 7.097677 4.313190 8.072153 2.868480 5.079583 2.464462 2.463453 4.796374 1.395290 1.433005 0.000000 7.975862 1.465258 8.337962 6.492570 7.452211 7.263913 6.474715 7.614651 8.882994 7.962614 9.360550 6.703471 6.651191 6.235463 7.195262 4.920798 7.358439 5.147329 3.716594 7.427949 4.284767 2.460122 2.890456 0.000000 5.803366 6.204530 3.696452 7.514385 1.104390 3.484083 2.194442 2.198355 2.197402 3.486549 3.505068 4.750687 2.753277 5.477335 3.588990 5.684328 6.401525 6.754455 5.343609 7.338173 7.365638 6.111263 7.096436 7.323338 0.000000 2.691111 6.565802 2.094412 4.882472 3.107176 1.107471 2.199279 3.931991 2.961094 3.387328 2.504836 2.151252 4.955824 2.672662 6.277393 3.768070 2.945302 4.719547 4.449413 4.118861 5.948604 5.722399 6.380284 7.931354 3.994402 0.000000 4.098008 4.113357 3.176916 5.408425 2.200052 2.220104 1.104505 2.754281 3.501789 3.109266 3.949718 2.733165 2.821727 3.245028 4.093993 3.241764 4.442359 4.470560 2.812991 5.363451 5.125873 3.783066 4.861854 5.443270 2.583098 3.039862 0.000000 4.472843 5.327998 3.356852 5.112928 2.197871 2.199585 1.104786 3.517886 2.867832 3.904767 3.571772 3.255653 4.109374 3.424336 5.332273 3.644498 4.172564 4.520249 3.792227 4.939706 5.304609 4.700536 5.393264 6.530813 2.478624 2.347498 1.767890 0.000000 5.580527 7.340557 3.147221 8.873073 2.174868 3.938526 3.492736 1.108565 2.629098 2.209707 3.041628 5.013142 2.133512 6.271188 2.636865 6.803132 7.225979 8.127889 6.413796 8.457830 8.914143 7.396621 8.610342 8.590028 2.575733 4.678139 3.806837 4.341797 0.000000 5.915375 8.390070 3.340736 8.616488 2.197846 3.892174 3.502673 2.816183 1.106009 3.520746 2.220085 5.399374 4.147740 6.381513 4.854306 7.078807 6.966977 8.166784 7.091815 8.067098 9.071953 8.119255 9.063605 9.628013 2.494590 4.047042 4.360880 3.827934 2.469169 0.000000 5.290740 7.795137 3.185895 7.170465 2.191395 3.092234 2.733465 3.492879 1.106681 3.931134 2.220428 4.647978 4.741342 5.285829 5.746503 5.979048 5.682204 6.872609 6.248440 6.625048 7.818447 7.271430 8.005234 9.022000 2.567341 2.870208 3.784550 2.621350 3.684592 1.781764 0.000000 3.999397 7.521151 2.121536 8.347177 3.357226 3.420067 3.907879 2.223966 3.523986 1.103990 2.745771 3.991919 3.165791 5.491436 3.944383 6.341047 6.327049 7.741757 6.171670 7.714919 8.740409 7.388896 8.605698 8.920188 4.273651 4.200131 4.205227 4.935824 2.359190 3.805166 4.544904 0.000000 3.145173 5.845072 2.123125 7.026011 3.171354 2.665334 3.080344 2.226196 3.928933 1.104462 3.395071 2.742010 2.588343 4.180261 3.681254 4.821479 5.251621 6.266144 4.506215 6.573841 7.173204 5.707409 6.957802 7.266073 4.064354 3.701708 2.994411 4.170042 3.033806 4.547466 4.774111 1.774440 0.000000 3.928911 8.511983 2.124483 7.128288 3.365333 2.723959 3.541883 3.929849 2.227374 3.391998 1.104260 3.978129 5.369458 4.898093 6.470390 6.051839 5.031408 7.044680 6.573199 6.222141 8.264757 7.853881 8.629246 9.896857 4.277825 2.325951 4.554677 3.851144 4.133964 2.893218 2.377064 3.677276 4.223449 0.000000 4.508869 8.753298 2.115176 8.392073 3.201514 3.390721 3.953831 3.100579 2.227517 2.609497 1.104893 4.576556 4.581701 5.833004 5.445084 6.887416 6.270708 8.083857 7.092218 7.576653 9.217437 8.355667 9.350521 10.147926 4.099354 3.551078 4.787691 4.598478 2.930679 2.379017 3.025247 2.448425 3.646367 1.783082 0.000000 2.111498 4.597181 2.849994 4.943546 3.913689 2.200845 2.855566 3.768136 4.743375 2.928786 4.268205 1.110894 3.940352 2.171677 5.192977 2.746373 3.400123 4.176268 2.699357 4.602600 5.154761 4.051837 5.124142 6.057629 4.738642 3.075473 2.534206 3.631735 4.803998 5.679518 5.183036 3.797986 2.203790 4.700264 4.941485 0.000000 5.115660 4.381908 3.916418 7.332848 2.919585 3.761520 2.964562 2.230419 4.377092 2.899156 4.759583 4.051790 1.102346 4.965844 2.117941 4.908117 6.281625 6.242484 4.002057 7.315968 6.702963 4.716753 6.075112 5.607824 3.117247 4.807920 2.255897 3.851880 3.108269 4.846481 5.083866 3.695155 2.560227 5.687710 5.178565 3.313454 0.000000 1.012412 7.081612 1.927962 5.906538 4.362962 2.273344 3.757107 4.227438 4.351704 2.830343 3.132895 1.956107 5.111628 3.208709 6.323768 4.501474 3.579572 5.684454 5.002994 5.004705 6.960650 6.402505 7.276986 8.539574 5.443972 2.573705 4.153735 4.466504 4.912066 5.218368 4.802819 3.200276 2.754077 3.207064 3.587741 2.511699 4.982881 0.000000 7.344859 5.880129 5.850156 9.730373 4.565859 6.049390 5.178336 3.543052 5.864097 4.526616 6.410133 6.439021 2.145416 7.418341 1.095705 7.288504 8.736006 8.573094 6.224063 9.770177 8.850982 6.637158 8.005910 6.750879 4.389805 7.070055 4.596834 5.981490 3.729985 5.899310 6.691824 4.859862 4.361520 7.468836 6.503846 5.644228 2.459460 7.067489 0.000000 7.278117 7.253515 5.261266 10.238211 3.982006 5.822251 5.072440 2.818116 4.904553 3.953854 5.456834 6.556491 2.146285 7.729960 1.097735 7.906543 8.908951 9.242985 7.099275 10.064775 9.740427 7.761411 9.096980 8.267786 3.866115 6.736347 4.880971 5.903069 2.446649 4.655102 5.844417 4.018911 4.225974 6.553952 5.318750 5.979460 3.109392 6.763924 1.867318 0.000000 2.444302 7.054244 4.204453 3.423476 5.777706 3.327770 4.550250 6.347040 5.746026 5.400586 4.971786 2.693852 7.107129 2.153603 8.452920 3.433942 1.093570 3.865578 4.682654 2.196176 5.294342 5.889784 6.155536 8.340158 6.641470 2.803478 4.932432 4.572856 7.194966 6.810639 5.589999 6.081931 5.259492 4.519930 5.822172 3.704685 6.669682 3.096311 9.082782 9.062893 0.000000 4.063552 2.529694 4.495041 4.696477 4.419801 3.505702 3.233070 4.470518 5.656676 4.306580 5.705588 2.785939 4.044960 2.826747 5.139558 2.206028 4.205080 3.484104 1.093668 4.934788 3.923038 2.139234 3.436632 3.992189 4.828549 4.314842 2.309279 3.710503 5.570436 6.549516 5.957693 5.290880 3.579126 6.210134 6.473119 2.077183 3.033831 4.554037 5.260454 6.137251 4.936913 0.000000 4.837873 7.460835 6.511517 2.078424 7.526102 5.338870 6.117231 8.350222 7.601082 7.651292 7.152567 4.709027 8.936170 3.443566 10.281693 3.899073 2.193554 3.316253 5.321998 1.096635 4.486030 6.086897 5.745357 8.456111 8.167999 4.736573 6.345955 5.756764 9.266775 8.685170 7.179500 8.455617 7.443059 6.632294 8.110452 5.553341 8.330973 5.592967 10.789434 10.996404 2.532952 6.022006 0.000000 7.008975 4.669083 8.213873 2.580817 8.084203 6.751467 6.585344 8.856675 8.912956 8.721746 9.083565 6.033599 8.716885 4.636690 9.825837 3.463032 4.794265 2.159538 3.924558 3.922674 1.094266 3.446305 2.176226 4.967383 8.273965 6.742002 6.134575 6.136790 9.923859 9.939417 8.588593 9.761805 8.225077 9.053585 10.117125 6.179066 7.774488 7.841265 9.904398 10.790261 5.860087 5.017061 4.574150 0.000000 7.617169 2.785487 8.429617 4.567879 7.847351 7.080759 6.533542 8.381801 9.023146 8.510842 9.395304 6.413072 7.827260 5.406915 8.696426 3.962406 6.140386 3.451628 3.455747 5.754370 2.159065 2.204913 1.093928 2.578097 7.846539 7.426037 5.742522 6.280120 9.438981 9.934352 8.900026 9.555441 7.896131 9.655082 10.344827 6.142778 6.792182 8.352239 8.521783 9.737186 7.223266 4.335653 6.642845 2.509714 0.000000 8.437150 2.135242 8.651510 6.497370 7.532244 7.489702 6.564333 7.890541 8.924340 8.371804 9.544785 7.091300 7.001469 6.516882 7.557512 5.161994 7.560186 5.210159 4.094138 7.511862 4.218904 2.791117 2.881325 1.107312 7.284464 8.060775 5.605884 6.446636 8.841286 9.653643 8.947786 9.377950 7.787717 10.036772 10.387114 6.569931 6.012942 8.982565 7.161315 8.591291 8.574980 4.503760 8.503484 4.772959 2.375289 0.000000 8.489414 2.046930 8.666707 7.494201 7.668404 7.731088 6.871288 7.664502 9.166159 8.107991 9.683948 7.232717 6.533099 6.960736 6.877855 5.737274 8.168265 6.126382 4.419856 8.359184 5.351301 3.332634 3.962979 1.099880 7.478172 8.495132 5.796897 7.035651 8.571027 9.821994 9.402941 9.001117 7.398989 10.318947 10.389855 6.472924 5.537325 8.975163 6.287197 7.937299 9.100738 4.451809 9.410569 6.063517 3.672044 1.803399 0.000000 8.282438 2.135485 8.955516 6.471078 8.307890 7.851662 7.225439 8.447580 9.697775 8.641815 10.059153 7.106809 7.523690 6.507973 8.107839 5.152073 7.535614 5.192715 4.086441 7.480207 4.204326 2.786122 2.875685 1.107179 8.264756 8.479342 6.213199 7.279289 9.457237 10.497203 9.822495 9.583748 7.869765 10.538973 10.859080 6.476805 6.448800 8.939926 7.659875 9.194953 8.540330 4.486436 8.464269 4.754961 2.375471 1.810315 1.803401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3149459 0.1739037 0.1251950</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= 282 283 283 283 283 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 18528 NPrTT= 94104 LenC2= 16199 LenP2D= 50774.</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= 288 RedAO= T EigKep= 4.19D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 283 283 284 284 284 MxSgAt= 48 MxSgA2= 48.</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">-1034.66048644795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.78065383759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120167389638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.00550696234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224853124746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.01233635903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006829396695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02017541705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007839058015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02158583977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001410422726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02169030012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104460349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02170753999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017239867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02106962349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000637916496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107090684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001283345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107064918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000257662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107109174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107111183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107111560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107111623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107111636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.02107111628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</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">-1035.02107112</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.031602229087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.635270790491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.456212752607e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306686.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271510 IEndB=      271510 NGot=  2818572288 MDV=  1952334243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334243 LenY=  1952250858</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.95616526e-01 -1.34359423e+00 5.79881780e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 7 7 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016987011 0.028731798 -0.019779116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023021807 -0.019404518 -0.016599607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002374876 -0.000767956 -0.012093305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003838254 0.035033112 0.013083587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153721 0.009676279 -0.006291938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001131691 0.002511962 0.009718928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297231 -0.002548396 0.011634664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000737282 -0.010776906 0.008356905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003982467 -0.002059076 0.011636807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005614332 0.001318454 -0.009329816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007067891 0.008428813 -0.006357902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009100519 -0.005118891 0.001707068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003015771 0.008658851 -0.001677433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038495384 0.005462050 -0.017131930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076963 -0.013569045 0.002045249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008739808 -0.017251658 -0.009234923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011152960 -0.002889695 -0.006911092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115542 -0.001194739 0.000149437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002992433 -0.022619127 -0.004320704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033512963 0.012542595 0.018687525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026365979 -0.019733492 0.005943155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007962114 0.009299444 -0.000966561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026318380 0.030268174 0.021806557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006927546 -0.019431201 -0.002983260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271922 -0.004137882 0.003210217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225187 0.005790048 -0.002182256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006732236 -0.003816518 -0.001076013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002229584 0.001911195 0.004574713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004216957 -0.004256523 0.002964791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005254486 -0.003139262 0.003681518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179372 0.003485845 0.005778552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004129954 0.001666305 -0.003119733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007574161 0.000306711 -0.000338211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003478916 0.005739148 -0.002880409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530248 -0.003910869 -0.006159806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004382637 -0.017890978 0.007279012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009182749 0.004967288 -0.000955630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018592397 -0.002010045 -0.005580711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003165902 -0.007745087 0.000878017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007924321 -0.003461312 0.001061160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005735494 0.001382599 -0.003395332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006244011 0.000453575 -0.003772870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000588111 0.007740314 0.002688684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233722 0.004910959 0.002106191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491605 -0.005461571 -0.000599960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004792006 0.002017363 0.007315110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004475867 -0.003236275 -0.003134145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007800708 0.004128140 0.000564816</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038495384</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010543108</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">-1035.05550361412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551769994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014085826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551748692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000213025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551780054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551780744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551781109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551781139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551781141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05551781145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1035.05551781</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.029862135957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.553108058169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.416234619255e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306686.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271510 IEndB=      271510 NGot=  2818572288 MDV=  1952334243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334243 LenY=  1952250858</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.797667 -18.737049 -14.012062 -13.989221 -9.971069 -9.956326 -9.953045 -9.938336 -9.934696 -9.931156 -9.929017 -9.926325 -9.924929 -9.922460 -9.915294 -9.914144 -9.913218 -9.909191 -9.909082 -9.905849 -9.903336 -9.901510 -9.900616 -9.896729 -0.972854 -0.917909 -0.863286 -0.856907 -0.773256 -0.743020 -0.741533 -0.710439 -0.697105 -0.689090 -0.677644 -0.667244 -0.638391 -0.621072 -0.579073 -0.576236 -0.571073 -0.559270 -0.553102 -0.518871 -0.509600 -0.485727 -0.476249 -0.470600 -0.458915 -0.455921 -0.445091 -0.442378 -0.430265 -0.417937 -0.405304 -0.401931 -0.399496 -0.389156 -0.384799 -0.380134 -0.371933 -0.368886 -0.365184 -0.361959 -0.361279 -0.353878 -0.349123 -0.342314 -0.333900 -0.327546 -0.323393 -0.321984 -0.318347 -0.311398 -0.299919 -0.285081 -0.277314 -0.275969 -0.270257 -0.265370 -0.258244 -0.233001 -0.219327 -0.206930 -0.196597 -0.191638 -0.186254 -0.079978 -0.039632 -0.030263 -0.018893 0.037958 0.042639 0.051468 0.060481 0.078018 0.085757 0.087842 0.089986 0.099415 0.102164 0.104825 0.108505 0.113962 0.117967 0.125621 0.129769 0.131355 0.138029 0.144502 0.150383 0.152635 0.156657 0.160222 0.163745 0.164022 0.168418 0.171076 0.173586 0.175763 0.181138 0.188729 0.190474 0.192793 0.195362 0.203295 0.212153 0.212835 0.222375 0.226216 0.231084 0.235114 0.242135 0.250348 0.252975 0.261698 0.268010 0.270340 0.273083 0.277008 0.284373 0.287823 0.293473 0.296862 0.302154 0.306566 0.308193 0.310612 0.316415 0.317453 0.330354 0.335405 0.341130 0.345244 0.350796 0.357773 0.363728 0.367166 0.376784 0.381156 0.385307 0.385965 0.389479 0.399023 0.401724 0.407092 0.412291 0.414704 0.420997 0.425226 0.429616 0.434004 0.436733 0.443355 0.456786 0.463006 0.466242 0.471432 0.475373 0.479496 0.493912 0.504671 0.511135 0.531242 0.536913 0.546753 0.556319 0.561297 0.567232 0.581887 0.587938 0.590042 0.604771 0.620663 0.629086 0.634336 0.645372 0.665344 0.669196 0.683323 0.690717 0.693368 0.721530 0.731590 0.756400 0.774376 0.782100 0.790913 0.801500 0.828586 0.832780 0.837887 0.854233 0.860054 0.869635 0.880953 0.900345 0.913870 0.924337 0.948283 0.951959 0.967791 0.977769 0.986323 0.993741 1.002859 1.014095 1.020271 1.028148 1.036938 1.040573 1.047766 1.078234 1.080494 1.089722 1.098711 1.102862 1.112008 1.123654 1.152252 1.162186 1.163321 1.180283 1.192906 1.195718 1.210109 1.236895 1.242213 1.258003 1.285757 1.308327 1.315084 1.328937 1.369861 1.381918 1.402802 1.427745 1.474682 1.494295 1.499608 1.520948 1.758561 1.788727 1.809685 22.317000 22.410685 22.478033 22.496604 22.508043 22.560624 22.566475 22.598411 22.607014 22.618592 22.643000 22.666290 22.674552 22.688707 22.691257 22.698585 22.711433 22.734794 22.762282 22.798621 31.557100 31.565949 41.555106 41.575784</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.116513 29.117549 22.048452 22.045977 15.956163 15.958309 15.957783 15.957685 15.953478 15.958114 15.957270 15.955011 15.952882 15.953438 15.954249 15.958586 15.957450 15.953879 15.955923 15.952505 15.957465 15.953175 15.956358 15.956546 2.538070 2.342846 1.721845 1.813568 1.627025 1.500136 1.642231 1.478306 1.515914 1.692499 1.654188 1.527714 1.664056 1.646383 1.518250 1.472235 1.422709 1.667372 1.466210 1.478440 1.239554 1.541217 1.428416 1.221720 1.187189 1.145267 1.353221 1.187941 1.302456 1.159183 1.370133 1.337661 1.316930 1.359666 1.259594 1.293928 1.330841 1.346712 1.269678 1.054128 1.265621 1.299670 1.293717 1.324056 1.404337 1.440049 1.260435 1.248602 1.334426 1.602053 1.205890 2.055885 1.382860 1.407073 1.431754 1.619422 1.755832 1.221449 1.364291 2.115606 1.879793 1.722172 1.755881 1.561167 1.589096 1.365570 1.556768 1.917004 1.733585 1.343308 1.246539 1.436859 1.201277 1.249024 1.280293 1.176949 1.358718 1.311981 1.395943 1.448904 1.206472 1.397631 1.586357 1.324543 1.394976 1.417271 1.460420 1.307613 1.555108 1.418316 1.204631 1.482568 1.445129 1.505615 1.274978 1.593925 1.493679 1.613571 1.587791 1.495979 1.299030 1.561845 1.335072 1.405455 1.587398 1.144802 1.366596 1.618934 1.302639 1.352331 1.462376 1.881062 1.370806 1.677323 1.332041 1.197165 1.441898 2.050797 1.578605 1.769475 1.669749 1.651008 1.619358 1.598573 1.672989 1.837572 1.595371 1.751083 1.784209 1.890545 1.747353 1.849196 2.008014 2.074164 1.883400 1.821304 1.732886 1.652936 1.716197 2.214903 2.179769 1.804339 1.875302 2.124628 2.113304 2.268229 2.000093 1.992810 1.921876 2.035701 1.877003 2.349988 2.260471 2.337245 2.043598 1.801908 1.838583 2.003356 1.826668 1.934576 2.192894 1.826382 2.723807 2.235007 2.119710 2.245080 2.183701 2.016384 2.171058 2.380192 2.919141 2.394504 2.416900 2.188915 2.563767 2.085760 2.050460 1.961045 2.396001 2.356396 2.376620 2.222219 2.539441 2.514282 2.481281 2.330818 2.483123 2.407402 2.699017 2.812509 2.711231 2.816011 2.812098 2.653581 2.597269 2.725470 2.818937 2.877233 2.871388 2.874822 2.868910 2.903290 3.060253 2.893819 2.820807 2.937764 2.521907 2.919519 2.804290 2.876598 2.837873 2.746642 2.729150 2.810628 2.811257 2.835272 2.911870 2.876118 2.687247 2.680988 2.771900 2.870678 2.739837 2.809769 2.955368 3.053299 3.053077 2.916892 2.893171 2.893810 3.189507 3.062050 2.881969 2.950059 3.546157 3.273334 3.126036 4.567183 5.378843 4.702250 57.409183 57.404517 57.408205 57.405704 57.390349 57.409055 57.402417 57.409736 57.397876 57.410391 57.406334 57.389260 57.391672 57.388809 57.390785 57.401005 57.397107 57.401499 57.395473 57.382140 80.068797 80.069438 105.841313 105.845954</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.029862135957D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6814.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:06:31.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N N C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.433586 -0.234735 -0.034375 0.007438 -0.154446 -0.139937 -0.561146 -0.110075 -0.499762 -0.577671 -0.490324 -0.333424 -0.076346 0.511527 -0.647347 0.242491 -0.301478 -0.061995 -0.552393 -0.435681 -0.342368 0.329000 -0.407456 -0.563612 0.246780 0.270773 0.251733 0.227703 0.218502 0.227972 0.222753 0.236097 0.247723 0.239499 0.242401 0.228155 0.245116 0.356767 0.221790 0.224926 0.253268 0.241197 0.243447 0.258647 0.258904 0.224589 0.252389 0.226569</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.07998 -0.03963 -0.03026 -0.01889 0.03796 0.04264 0.05147 0.06048 0.07802 0.08576 0.08784 0.08999 0.09941 0.10216 0.10483 0.10850 0.11396 0.11797 0.12562 0.12977 0.13136 0.13803 0.14450 0.15038 0.15264 0.15666 0.16022 0.16374 0.16402 0.16842 0.17108 0.17359 0.17576 0.18114 0.18873 0.19047 0.19279 0.19536 0.20330 0.21215 0.21283 0.22238 0.22622 0.23108 0.23511 0.24214 0.25035 0.25298 0.26170 0.26801 0.27034 0.27308 0.27701 0.28437 0.28782 0.29347 0.29686 0.30215 0.30657 0.30819 0.31061 0.31642 0.31745 0.33035 0.33541 0.34113 0.34524 0.35080 0.35777 0.36373 0.36717 0.37678 0.38116 0.38531 0.38597 0.38948 0.39902 0.40172 0.40709 0.41229 0.41470 0.42100 0.42523 0.42962 0.43400 0.43673 0.44336 0.45679 0.46301 0.46624 0.47143 0.47537 0.47950 0.49391 0.50467 0.51113 0.53124 0.53691 0.54675 0.55632 0.56130 0.56723 0.58189 0.58794 0.59004 0.60477 0.62066 0.62909 0.63434 0.64537 0.66534 0.66920 0.68332 0.69072 0.69337 0.72153 0.73159 0.75640 0.77438 0.78210 0.79091 0.80150 0.82859 0.83278 0.83789 0.85423 0.86005 0.86963 0.88095 0.90035 0.91387 0.92434 0.94828 0.95196 0.96779 0.97777 0.98632 0.99374 1.00286 1.01410 1.02027 1.02815 1.03694 1.04057 1.04777 1.07823 1.08049 1.08972 1.09871 1.10286 1.11201 1.12365 1.15225 1.16219 1.16332 1.18028 1.19291 1.19572 1.21011 1.23690 1.24221 1.25800 1.28576 1.30833 1.31508 1.32894 1.36986 1.38192 1.40280 1.42774 1.47468 1.49430 1.49961 1.52095 1.75856 1.78873 1.80969 22.31700 22.41068 22.47803 22.49660 22.50804 22.56062 22.56647 22.59841 22.60701 22.61859 22.64300 22.66629 22.67455 22.68871 22.69126 22.69858 22.71143 22.73479 22.76228 22.79862 31.55710 31.56595 41.55511 41.57578</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="288">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="288">-18.79767 -18.73705 -14.01206 -13.98922 -9.97107 -9.95633 -9.95304 -9.93834 -9.93470 -9.93116 -9.92902 -9.92632 -9.92493 -9.92246 -9.91529 -9.91414 -9.91322 -9.90919 -9.90908 -9.90585 -9.90334 -9.90151 -9.90062 -9.89673 -0.97285 -0.91791 -0.86329 -0.85691 -0.77326 -0.74302 -0.74153 -0.71044 -0.69710 -0.68909 -0.67764 -0.66724 -0.63839 -0.62107 -0.57907 -0.57624 -0.57107 -0.55927 -0.55310 -0.51887 -0.50960 -0.48573 -0.47625 -0.47060 -0.45892 -0.45592 -0.44509 -0.44238 -0.43027 -0.41794 -0.40530 -0.40193 -0.39950 -0.38916 -0.38480 -0.38013 -0.37193 -0.36889 -0.36518 -0.36196 -0.36128 -0.35388 -0.34912 -0.34231 -0.33390 -0.32755 -0.32339 -0.32198 -0.31835 -0.31140 -0.29992 -0.28508 -0.27731 -0.27597 -0.27026 -0.26537 -0.25824 -0.23300 -0.21933 -0.20693 -0.19660 -0.19164 -0.18625 -0.07998 -0.03963 -0.03026 -0.01889 0.03796 0.04264 0.05147 0.06048 0.07802 0.08576 0.08784 0.08999 0.09941 0.10216 0.10483 0.10850 0.11396 0.11797 0.12562 0.12977 0.13136 0.13803 0.14450 0.15038 0.15264 0.15666 0.16022 0.16374 0.16402 0.16842 0.17108 0.17359 0.17576 0.18114 0.18873 0.19047 0.19279 0.19536 0.20330 0.21215 0.21283 0.22238 0.22622 0.23108 0.23511 0.24214 0.25035 0.25298 0.26170 0.26801 0.27034 0.27308 0.27701 0.28437 0.28782 0.29347 0.29686 0.30215 0.30657 0.30819 0.31061 0.31642 0.31745 0.33035 0.33541 0.34113 0.34524 0.35080 0.35777 0.36373 0.36717 0.37678 0.38116 0.38531 0.38597 0.38948 0.39902 0.40172 0.40709 0.41229 0.41470 0.42100 0.42523 0.42962 0.43400 0.43673 0.44336 0.45679 0.46301 0.46624 0.47143 0.47537 0.47950 0.49391 0.50467 0.51113 0.53124 0.53691 0.54675 0.55632 0.56130 0.56723 0.58189 0.58794 0.59004 0.60477 0.62066 0.62909 0.63434 0.64537 0.66534 0.66920 0.68332 0.69072 0.69337 0.72153 0.73159 0.75640 0.77438 0.78210 0.79091 0.80150 0.82859 0.83278 0.83789 0.85423 0.86005 0.86963 0.88095 0.90035 0.91387 0.92434 0.94828 0.95196 0.96779 0.97777 0.98632 0.99374 1.00286 1.01410 1.02027 1.02815 1.03694 1.04057 1.04777 1.07823 1.08049 1.08972 1.09871 1.10286 1.11201 1.12365 1.15225 1.16219 1.16332 1.18028 1.19291 1.19572 1.21011 1.23690 1.24221 1.25800 1.28576 1.30833 1.31508 1.32894 1.36986 1.38192 1.40280 1.42774 1.47468 1.49430 1.49961 1.52095 1.75856 1.78873 1.80969 22.31700 22.41068 22.47803 22.49660 22.50804 22.56062 22.56647 22.59841 22.60701 22.61859 22.64300 22.66629 22.67455 22.68871 22.69126 22.69858 22.71143 22.73479 22.76228 22.79862 31.55710 31.56595 41.55511 41.57578</array>
                        <matrix cols="288"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">48  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="288">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">1.13235 0.85943 0.94196 0.93600 1.05633 1.20562 1.17513 0.27072 0.45327 0.43466 1.13233 0.85937 0.94458 0.90195 1.15149 0.99205 1.28632 0.34001 0.20233 0.45962 1.15952 0.83066 0.83477 0.79487 0.89954 1.00194 1.07288 0.07517 0.15878 0.29191 1.15979 0.83026 0.89042 0.76056 1.07799 0.95690 0.87725 0.21235 -0.02187 0.27397 1.17436 0.81406 0.72142 0.58694 0.84689 0.87153 0.88267 0.01468 0.06620 0.15158 1.17442 0.81394 0.73019 0.58714 0.78766 0.92404 0.86003 -0.00452 0.19802 0.06923 1.17426 0.81413 0.71831 0.66442 0.88711 0.88557 0.89636 0.12094 0.15769 0.22452 1.17432 0.81405 0.72370 0.60775 0.90351 0.86987 0.85164 0.06652 0.06222 0.04145 1.17431 0.81418 0.72179 0.63843 0.90028 0.87691 0.87511 0.18788 0.13950 0.15266 1.17435 0.81409 0.73045 0.65058 0.95241 0.77926 0.89077 0.29304 0.07988 0.15382 1.17436 0.81414 0.73291 0.61997 0.86017 0.92302 0.83461 0.16702 0.19377 0.12947 1.17439 0.81388 0.73233 0.67207 0.87541 0.87476 0.81270 0.04360 0.17437 0.10051 1.17448 0.81406 0.76217 0.43558 0.91341 0.91870 0.74227 0.07520 -0.01046 0.24122 1.17439 0.81379 0.75651 0.40465 0.88100 0.92822 0.77333 -0.18595 -0.14947 0.15472 1.17445 0.81424 0.75276 0.60971 0.92364 0.93249 0.75350 0.22047 0.15612 0.28945 1.17433 0.81370 0.74726 0.51122 0.89353 0.91780 0.79878 -0.11934 -0.14145 0.15233 1.17435 0.81397 0.75074 0.56715 0.90990 0.93259 0.78166 0.15183 0.04109 0.20624 1.17435 0.81383 0.75958 0.41316 0.90447 0.86804 0.81338 0.05956 0.06725 0.19879 1.17426 0.81394 0.74203 0.58019 0.90516 0.91565 0.82731 0.19322 0.14480 0.24643 1.17441 0.81413 0.76694 0.50596 0.86329 0.94885 0.77264 0.15853 0.16350 0.22089 1.17440 0.81396 0.75415 0.56558 0.90725 0.92515 0.77348 0.15737 0.03016 0.21279 1.17446 0.81389 0.77367 0.34402 0.93759 0.75967 0.83067 -0.05898 -0.02851 0.15687 1.17432 0.81407 0.74635 0.55545 0.89509 0.92921 0.81006 0.13565 0.05225 0.24898 1.17435 0.81431 0.74834 0.68760 0.81439 0.87620 0.94415 0.12042 0.17744 0.17950 0.51719 0.24951 0.51828 0.19971 0.51665 0.24697 0.51402 0.25871 0.51711 0.27155 0.51474 0.26391 0.51466 0.26571 0.51679 0.24814 0.51787 0.23099 0.51698 0.24755 0.51767 0.24308 0.52012 0.26069 0.51612 0.25623 0.46119 0.17598 0.51302 0.26844 0.51307 0.26971 0.50926 0.22428 0.51324 0.25258 0.51705 0.24906 0.51168 0.22926 0.51525 0.23898 0.51188 0.26646 0.51289 0.24152 0.51167 0.26474</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N N C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.465461 -0.270038 -0.120032 -0.017619 -0.130333 -0.140143 -0.543309 -0.115019 -0.481051 -0.518667 -0.449437 -0.274016 -0.066635 0.448805 -0.626833 0.251848 -0.329527 -0.072407 -0.542996 -0.389148 -0.314292 0.296637 -0.361442 -0.536689 0.233302 0.282003 0.236377 0.227266 0.211347 0.221347 0.219626 0.235070 0.251142 0.235470 0.239252 0.219189 0.227649 0.362830 0.218538 0.217214 0.266462 0.234176 0.233884 0.259053 0.245766 0.221658 0.245592 0.223592</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">9.21085826e-01 -1.50465988e+00 1.09945752e+00</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">2.3412 -3.8245 2.7945</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2837</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.0756 -139.4458 -151.8699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.9516 -0.2511 2.5717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.0548 -1.3154 -13.7394 17.9516 -0.2511 2.5717</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.3644 -23.2200 28.8712 -23.9904 -85.1530 24.5998 -7.9137 -12.9717 12.5230 20.2044</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6601.3288 -3476.3468 -877.1574 588.0231 -5.9970 443.3248 115.2668 102.5053 167.1335 -1743.4426 -1357.2615 -846.2919 -13.8158 36.2886 103.7181</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">-1035.0555178</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.933E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.286E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.192893,-0.9779536,-10.2149394,13.3466021,-0.1866628,1.91197</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H24N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9210858 -1.5046599 1.0994575</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.14321975"
                        y3="1.94291696"
                        z3="-2.21367532">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001362 0.000006787 0.000001500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023683 -0.000018488 -0.000020312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008066 0.000013413 -0.000018475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004219 -0.000007376 0.000013417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012183 0.000012232 0.000013600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006526 -0.000003981 -0.000028687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010756 -0.000001771 0.000008884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002721 -0.000010730 0.000003484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000087 -0.000015228 -0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007890 0.000008908 -0.000009836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026889 0.000002986 0.000030398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009691 -0.000009080 0.000042702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002677 0.000013584 -0.000014091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013953 0.000011800 0.000001851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002710 0.000001198 -0.000017150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017216 0.000037811 0.000016280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007485 -0.000006415 0.000013878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000033824 -0.000015517 -0.000012664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003853 -0.000007297 0.000007332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002437 -0.000005025 0.000013574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006203 -0.000032432 0.000003711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013732 0.000042211 -0.000012529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012258 0.000000039 0.000006224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000038339 -0.000001243 0.000005419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005025 -0.000003214 -0.000008889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000465 -0.000005008 0.000012756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011382 -0.000003447 -0.000000417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008017 -0.000005204 -0.000005715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001012 0.000000960 -0.000007358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002255 -0.000003993 0.000001034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001322 -0.000009841 0.000002220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000881 0.000006876 -0.000000165</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
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                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005769</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24N2O2)]</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"
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                      id="zmat"
                      spinMultiplicity="1">
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                        id="a45"
                        x3="-4.96274"
                        y3="-1.28813"
                        z3="0.99551"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.17032"
                        y3="-3.47595"
                        z3="1.47248"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.67256"
                        y3="-4.6271"
                        z3="0.17658"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.89451"
                        y3="-3.35015"
                        z3="-0.1819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2261999999998</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/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,24,13,23,21,17,9,20,11,7,19,10,8,5,22,14,16,18,6,12,4,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,8.3,11.3,15.3,16.3,17.3,18.3,21.2/rA:48OONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s8;s12;s13;s14;s14;s4s16;s16;s4s17;s18;s2s19;s21s22;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s1;s15;s15;s17;s19;s20;s21;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-16067.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=000005769-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005769</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 14 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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">0.000452 0.000080 0.128141 0.024536</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.045097e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2071.9558424291</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.14322"
                                 y3="1.942917"
                                 z3="-2.213675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.844453"
                                 y3="-2.768227"
                                 z3="-0.044254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.020024"
                                 y3="0.805515"
                                 z3="-0.722216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.107746"
                                 y3="2.842619"
                                 z3="0.394306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.861323"
                                 y3="-0.779992"
                                 z3="1.322247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.669516"
                                 y3="0.956489"
                                 z3="-0.059018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.470794"
                                 y3="-0.149633"
                                 z3="1.020861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.3633"
                                 y3="-1.588747"
                                 z3="0.078299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.889084"
                                 y3="0.354727"
                                 z3="1.598352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.243495"
                                 y3="-0.610999"
                                 z3="-1.15708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.072559"
                                 y3="1.185142"
                                 z3="0.275753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.593236"
                                 y3="1.051022"
                                 z3="-1.192411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.614501"
                                 y3="-2.881421"
                                 z3="-0.150283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.721226"
                                 y3="1.619146"
                                 z3="-0.675433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.177111"
                                 y3="-4.115663"
                                 z3="-0.177392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.826422"
                                 y3="0.788209"
                                 z3="-0.250684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.868143"
                                 y3="3.006999"
                                 z3="-0.582624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.998676"
                                 y3="1.46106"
                                 z3="0.289707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.842698"
                                 y3="-0.637131"
                                 z3="-0.340053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.065334"
                                 y3="3.573079"
                                 z3="-0.046837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.108265"
                                 y3="0.677277"
                                 z3="0.733552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.950074"
                                 y3="-1.374639"
                                 z3="0.09922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.097067"
                                 y3="-0.715467"
                                 z3="0.65004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.976699"
                                 y3="-3.591536"
                                 z3="0.38837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.789689"
                                 y3="-1.451554"
                                 z3="2.19606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.693187"
                                 y3="1.954429"
                                 z3="0.420614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.760069"
                                 y3="-0.926385"
                                 z3="0.687009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.042518"
                                 y3="0.287885"
                                 z3="1.940486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.430691"
                                 y3="-1.835203"
                                 z3="0.248158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.853137"
                                 y3="-0.075571"
                                 z3="1.928048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.519704"
                                 y3="0.999762"
                                 z3="2.418248">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.160975"
                                 y3="-0.64391"
                                 z3="-1.770221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.407028"
                                 y3="-0.909267"
                                 z3="-1.813737">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.997149"
                                 y3="2.270152"
                                 z3="0.466688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.057612"
                                 y3="0.994382"
                                 z3="-0.186925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.428345"
                                 y3="0.043603"
                                 z3="-1.630594">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.528745"
                                 y3="-2.793378"
                                 z3="-0.319245">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.142264"
                                 y3="1.816017"
                                 z3="-2.109826">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.579852"
                                 y3="-5.016598"
                                 z3="-0.356747">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.253828"
                                 y3="-4.260641"
                                 z3="-0.020283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.065874"
                                 y3="3.6519"
                                 z3="-0.951898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.006768"
                                 y3="-1.191337"
                                 z3="-0.776159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.173074"
                                 y3="4.662012"
                                 z3="0.025461">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.970012"
                                 y3="1.217575"
                                 z3="1.137148">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.962739"
                                 y3="-1.288128"
                                 z3="0.99551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.170316"
                                 y3="-3.475949"
                                 z3="1.472478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.672563"
                                 y3="-4.627095"
                                 z3="0.17658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.894507"
                                 y3="-3.350145"
                                 z3="-0.181898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,24,13,23,21,17,9,20,11,7,19,10,8,5,22,14,16,18,6,12,4,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,8.3,11.3,15.3,16.3,17.3,18.3,21.2/rA:48OONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s8;s12;s13;s14;s14;s4s16;s16;s4s17;s18;s2s19;s21s22;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s1;s15;s15;s17;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.596834 5.981489 3.729985 5.899310 6.691824 4.859862 4.361520 7.468835 6.503846 5.644227 2.459459 7.067489 0.000000 7.278117 7.253514 5.261266 10.238211 3.982006 5.822252 5.072440 2.818116 4.904553 3.953855 5.456835 6.556492 2.146285 7.729960 1.097735 7.906542 8.908951 9.242985 7.099275 10.064774 9.740426 7.761410 9.096980 8.267785 3.866116 6.736347 4.880971 5.903068 2.446649 4.655102 5.844417 4.018911 4.225974 6.553952 5.318750 5.979460 3.109392 6.763924 1.867318 0.000000 2.444302 7.054243 4.204453 3.423476 5.777706 3.327770 4.550251 6.347040 5.746026 5.400586 4.971785 2.693852 7.107129 2.153603 8.452919 3.433942 1.093570 3.865578 4.682654 2.196176 5.294341 5.889784 6.155535 8.340158 6.641470 2.803479 4.932433 4.572856 7.194966 6.810639 5.589999 6.081931 5.259492 4.519930 5.822173 3.704685 6.669683 3.096310 9.082782 9.062893 0.000000 4.063551 2.529694 4.495040 4.696477 4.419801 3.505702 3.233070 4.470518 5.656676 4.306580 5.705588 2.785938 4.044959 2.826746 5.139557 2.206028 4.205080 3.484104 1.093669 4.934788 3.923038 2.139235 3.436633 3.992189 4.828549 4.314843 2.309280 3.710503 5.570435 6.549516 5.957692 5.290879 3.579125 6.210134 6.473119 2.077182 3.033831 4.554036 5.260454 6.137251 4.936913 0.000000 4.837873 7.460835 6.511517 2.078425 7.526102 5.338870 6.117232 8.350223 7.601082 7.651292 7.152566 4.709027 8.936170 3.443566 10.281693 3.899073 2.193554 3.316254 5.321998 1.096636 4.486031 6.086898 5.745357 8.456111 8.167999 4.736573 6.345956 5.756765 9.266774 8.685170 7.179500 8.455617 7.443059 6.632294 8.110452 5.553341 8.330974 5.592967 10.789434 10.996404 2.532953 6.022006 0.000000 7.008976 4.669082 8.213873 2.580817 8.084203 6.751467 6.585345 8.856675 8.912957 8.721747 9.083564 6.033599 8.716885 4.636690 9.825836 3.463032 4.794266 2.159539 3.924557 3.922674 1.094267 3.446305 2.176226 4.967382 8.273965 6.742002 6.134576 6.136790 9.923859 9.939417 8.588593 9.761805 8.225077 9.053586 10.117125 6.179067 7.774488 7.841265 9.904397 10.790260 5.860087 5.017061 4.574151 0.000000 7.617168 2.785487 8.429616 4.567879 7.847350 7.080759 6.533541 8.381800 9.023146 8.510842 9.395303 6.413071 7.827259 5.406915 8.696425 3.962406 6.140386 3.451628 3.455746 5.754370 2.159066 2.204913 1.093928 2.578097 7.846539 7.426037 5.742522 6.280120 9.438981 9.934352 8.900026 9.555440 7.896130 9.655082 10.344827 6.142778 6.792181 8.352239 8.521782 9.737185 7.223265 4.335653 6.642845 2.509713 0.000000 8.437150 2.135242 8.651509 6.497370 7.532244 7.489701 6.564332 7.890541 8.924340 8.371804 9.544784 7.091299 7.001468 6.516881 7.557512 5.161993 7.560186 5.210158 4.094137 7.511861 4.218904 2.791117 2.881324 1.107311 7.284464 8.060775 5.605884 6.446636 8.841285 9.653643 8.947786 9.377950 7.787716 10.036771 10.387114 6.569930 6.012942 8.982565 7.161315 8.591291 8.574980 4.503760 8.503484 4.772958 2.375288 0.000000 8.489414 2.046930 8.666707 7.494201 7.668404 7.731088 6.871288 7.664502 9.166160 8.107992 9.683948 7.232717 6.533100 6.960736 6.877855 5.737274 8.168265 6.126382 4.419856 8.359184 5.351300 3.332633 3.962979 1.099880 7.478172 8.495133 5.796897 7.035651 8.571027 9.821994 9.402941 9.001117 7.398989 10.318947 10.389855 6.472924 5.537325 8.975163 6.287197 7.937299 9.100738 4.451809 9.410569 6.063516 3.672043 1.803399 0.000000 8.282437 2.135485 8.955515 6.471078 8.307890 7.851662 7.225439 8.447580 9.697775 8.641816 10.059152 7.106809 7.523689 6.507972 8.107839 5.152072 7.535613 5.192714 4.086441 7.480207 4.204326 2.786121 2.875684 1.107180 8.264757 8.479342 6.213199 7.279289 9.457236 10.497203 9.822494 9.583748 7.869765 10.538973 10.859080 6.476805 6.448800 8.939926 7.659875 9.194953 8.540330 4.486437 8.464269 4.754960 2.375470 1.810315 1.803401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H24N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.92509"
                                 y3="-2.273905"
                                 z3="-1.939692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.654399"
                                 y3="2.977058"
                                 z3="-0.384879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.861295"
                                 y3="-1.168664"
                                 z3="-0.500914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.45897"
                                 y3="-2.513256"
                                 z3="0.591012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.799722"
                                 y3="0.622595"
                                 z3="1.371637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.485609"
                                 y3="-1.127763"
                                 z3="0.125435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.364173"
                                 y3="0.095055"
                                 z3="1.084135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.408488"
                                 y3="1.252529"
                                 z3="0.073154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.707867"
                                 y3="-0.567843"
                                 z3="1.793828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.229171"
                                 y3="0.170387"
                                 z3="-1.064088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.846599"
                                 y3="-1.540579"
                                 z3="0.566205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.435355"
                                 y3="-1.237064"
                                 z3="-1.030814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.791657"
                                 y3="2.578698"
                                 z3="-0.307311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.940099"
                                 y3="-1.627461"
                                 z3="-0.507787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.469072"
                                 y3="3.747205"
                                 z3="-0.435051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.972464"
                                 y3="-0.660275"
                                 z3="-0.205958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.220095"
                                 y3="-2.97959"
                                 z3="-0.284891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.216924"
                                 y3="-1.165085"
                                 z3="0.355661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.851414"
                                 y3="0.744281"
                                 z3="-0.434903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.479146"
                                 y3="-3.376804"
                                 z3="0.260813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.258625"
                                 y3="-0.242288"
                                 z3="0.68094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.895172"
                                 y3="1.620571"
                                 z3="-0.109564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.113473"
                                 y3="1.12805"
                                 z3="0.461987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.714612"
                                 y3="3.939957"
                                 z3="-0.075433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.769043"
                                 y3="1.382501"
                                 z3="2.172435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.402119"
                                 y3="-2.070255"
                                 z3="0.70096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.739168"
                                 y3="0.896013"
                                 z3="0.650814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.872406"
                                 y3="-0.206523"
                                 z3="2.026349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.489582"
                                 y3="1.416075"
                                 z3="0.255923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.699325"
                                 y3="-0.196602"
                                 z3="2.113901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.25769"
                                 y3="-1.090446"
                                 z3="2.659257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.161434"
                                 y3="0.057213"
                                 z3="-1.644496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.442225"
                                 y3="0.476305"
                                 z3="-1.776106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.663849"
                                 y3="-2.589346"
                                 z3="0.8596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.857096"
                                 y3="-1.488402"
                                 z3="0.122398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.378116"
                                 y3="-0.268074"
                                 z3="-1.571065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.707256"
                                 y3="2.573862"
                                 z3="-0.505344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.928586"
                                 y3="-2.229195"
                                 z3="-1.813304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.96468"
                                 y3="4.676366"
                                 z3="-0.722832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.550178"
                                 y3="3.808079"
                                 z3="-0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.473043"
                                 y3="-3.729147"
                                 z3="-0.560523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.95562"
                                 y3="1.172852"
                                 z3="-0.893151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.691325"
                                 y3="-4.43845"
                                 z3="0.43545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.177942"
                                 y3="-0.657992"
                                 z3="1.104576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.929834"
                                 y3="1.809446"
                                 z3="0.718759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.946706"
                                 y3="3.952399"
                                 z3="1.00721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.308374"
                                 y3="4.91669"
                                 z3="-0.376597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.63585"
                                 y3="3.727392"
                                 z3="-0.651612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2261999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,24,13,23,21,17,9,20,11,7,19,10,8,5,22,14,16,18,6,12,4,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,8.3,11.3,15.3,16.3,17.3,18.3,21.2/rA:48OONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5s6;s5;s5;s3s8;s3s9;s1s6;s8;s12;s13;s14;s14;s4s16;s16;s4s17;s18;s2s19;s21s22;s2;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s1;s15;s15;s17;s19;s20;s21;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">0.3149460 0.1739038 0.1251950</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= 18528 NPrTT= 94104 LenC2= 16199 LenP2D= 50774.</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= 288 RedAO= T EigKep= 4.19D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 283 283 284 284 284 MxSgAt= 48 MxSgA2= 48.</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">-1034.72930329329</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.83267677866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103373485373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.03553113562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202854356957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.04569982590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010168690286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05416620137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008466375465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05543491875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001268717386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05555957053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124651781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05557437484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014804310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547822879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096146057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547844274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547867347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547902033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547904878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547905186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547905214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1035.05547905219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1035.05547905</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">1.029862421729e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.553108498113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.416234754902e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878307166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271990 IEndB=      271990 NGot=  2818572288 MDV=  1952333763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952333763 LenY=  1952250378</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 2818571516 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878049260.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.83D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.81D+02 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.18D+00 9.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.33D-04 1.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 7.27D-08 2.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.91D-12 3.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.10D-15 3.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 672 with 147 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 238.90 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">265.690 9.064 301.261 18.695 -8.076 149.762</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.759 22.156 602.345 65.494 -20.734 264.633</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">PT4506.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:16:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.79767 -18.73704 -14.01206 -13.98922 -9.97107 -9.95633 -9.95303 -9.93833 -9.93470 -9.93115 -9.92901 -9.92633 -9.92493 -9.92246 -9.91529 -9.91413 -9.91321 -9.90919 -9.90909 -9.90585 -9.90332 -9.90151 -9.90062 -9.89674 -0.97286 -0.91791 -0.86329 -0.85691 -0.77326 -0.74301 -0.74153 -0.71044 -0.69710 -0.68909 -0.67764 -0.66724 -0.63839 -0.62107 -0.57907 -0.57623 -0.57107 -0.55927 -0.55310 -0.51887 -0.50960 -0.48573 -0.47625 -0.47060 -0.45891 -0.45592 -0.44509 -0.44237 -0.43026 -0.41794 -0.40530 -0.40193 -0.39950 -0.38916 -0.38480 -0.38014 -0.37194 -0.36889 -0.36518 -0.36196 -0.36128 -0.35388 -0.34912 -0.34231 -0.33389 -0.32755 -0.32340 -0.32198 -0.31834 -0.31140 -0.29992 -0.28509 -0.27731 -0.27597 -0.27026 -0.26537 -0.25824 -0.23301 -0.21933 -0.20693 -0.19660 -0.19164 -0.18625</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.07998 -0.03963 -0.03027 -0.01890 0.03795 0.04264 0.05149 0.06049 0.07803 0.08575 0.08785 0.08999 0.09943 0.10217 0.10483 0.10851 0.11397 0.11797 0.12563 0.12977 0.13137 0.13804 0.14451 0.15039 0.15263 0.15666 0.16022 0.16374 0.16402 0.16843 0.17108 0.17359 0.17576 0.18113 0.18874 0.19047 0.19279 0.19536 0.20329 0.21216 0.21284 0.22238 0.22620 0.23109 0.23511 0.24213 0.25035 0.25297 0.26170 0.26802 0.27036 0.27307 0.27698 0.28436 0.28781 0.29347 0.29688 0.30215 0.30654 0.30818 0.31063 0.31641 0.31746 0.33037 0.33539 0.34113 0.34524 0.35079 0.35777 0.36373 0.36716 0.37679 0.38113 0.38530 0.38599 0.38943 0.39904 0.40172 0.40708 0.41229 0.41469 0.42099 0.42523 0.42961 0.43401 0.43673 0.44335 0.45680 0.46301 0.46624 0.47144 0.47538 0.47949 0.49390 0.50467 0.51113 0.53124 0.53692 0.54672 0.55632 0.56129 0.56722 0.58190 0.58793 0.59005 0.60478 0.62067 0.62909 0.63435 0.64537 0.66536 0.66921 0.68333 0.69073 0.69336 0.72148 0.73160 0.75638 0.77438 0.78212 0.79092 0.80152 0.82858 0.83280 0.83790 0.85422 0.86005 0.86964 0.88093 0.90035 0.91387 0.92435 0.94829 0.95197 0.96779 0.97777 0.98632 0.99374 1.00287 1.01409 1.02028 1.02814 1.03693 1.04057 1.04777 1.07821 1.08051 1.08971 1.09871 1.10286 1.11201 1.12366 1.15226 1.16219 1.16332 1.18028 1.19291 1.19571 1.21011 1.23689 1.24222 1.25799 1.28575 1.30832 1.31507 1.32893 1.36986 1.38190 1.40281 1.42774 1.47468 1.49429 1.49960 1.52096 1.75858 1.78871 1.80970 22.31700 22.41069 22.47803 22.49661 22.50804 22.56062 22.56647 22.59842 22.60702 22.61860 22.64300 22.66630 22.67456 22.68871 22.69127 22.69859 22.71144 22.73479 22.76228 22.79862 31.55710 31.56595 41.55510 41.57579</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N N C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.465475 -0.270012 -0.120223 -0.017525 -0.130601 -0.140074 -0.543364 -0.114796 -0.480696 -0.518368 -0.449264 -0.273937 -0.066735 0.448633 -0.626900 0.251948 -0.329321 -0.072614 -0.542956 -0.389179 -0.314313 0.296659 -0.361425 -0.536654 0.233277 0.281966 0.236385 0.227275 0.211328 0.221273 0.219574 0.235003 0.251018 0.235434 0.239185 0.219141 0.227676 0.362816 0.218557 0.217242 0.266395 0.234152 0.233893 0.259046 0.245737 0.221642 0.245599 0.223575</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">O O N N C 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">-0.102659 -0.270012 -0.120223 -0.017525 0.102677 0.141892 -0.079703 0.096532 -0.039849 -0.032347 0.025355 -0.054797 0.160941 0.448633 -0.191102 0.251948 -0.062926 -0.072614 -0.308804 -0.155285 -0.055267 0.296659 -0.115688 0.154163</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">-1.03009351e+00 1.51730387e+00 9.78822687e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.65689895e+02 9.06371731e+00 3.01261383e+02 1.86953743e+01 -8.07586794e+00 1.49762097e+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">-14.5866 -7.2816 -0.0007 -0.0007 0.0004 5.2841 10.9624 25.6815 40.3468</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">4.9347 25.5646 40.3144 53.5776 75.0961 77.7868 111.0158 137.2745 163.7385 175.7627 186.7807 210.4667 222.7973 232.4543 241.3703 260.5634 288.9307 316.9331 328.1150 335.5238 360.7973 369.2935 402.0762 414.8660 424.3213 452.7228 501.7204 533.1246 537.6907 551.3047 553.2910 573.4644 589.6916 616.1906 630.7975 660.3434 675.2046 692.4111 728.3136 736.2607 765.9438 779.1856 797.1180 811.7618 827.5461 836.1738 851.7235 859.9134 872.9371 876.5326 881.3863 914.7099 922.8929 941.4154 947.4014 964.0490 966.8561 972.8892 975.7266 1000.5504 1004.6069 1005.7253 1023.6044 1031.1955 1035.2236 1046.6271 1071.3056 1078.4438 1082.3232 1111.1536 1121.2022 1134.0404 1149.0721 1158.1088 1163.5022 1185.5619 1195.6097 1202.1158 1227.8069 1230.5872 1246.2149 1250.7681 1256.7488 1263.6925 1285.6862 1290.7443 1294.8922 1302.3559 1306.7234 1310.9990 1315.6247 1324.4724 1339.5338 1340.4478 1345.7576 1351.2637 1360.6005 1382.0682 1398.8729 1426.5692 1429.2754 1436.5294 1459.8657 1465.3513 1468.1377 1469.9796 1473.7847 1475.6833 1482.6644 1508.0265 1548.3598 1582.4270 1630.4949 1652.3466 2942.0302 2961.6361 2982.9778 2987.1416 2999.5839 3005.8977 3007.7731 3009.6266 3039.7748 3044.3144 3050.8246 3061.5912 3065.5490 3070.7086 3074.5652 3087.5072 3123.4410 3124.7219 3150.5998 3156.8193 3168.2698 3172.6497 3192.8696 3195.5388</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.2496 4.4985 4.4089 4.8016 3.2184 2.8237 4.1627 5.5231 3.2313 4.3285 3.3280 2.8387 1.6724 3.4802 1.8866 1.9472 5.0782 2.9968 3.4903 2.1468 3.9813 3.8421 2.7410 2.8812 4.8630 3.1456 5.3597 3.9902 4.1977 4.6447 4.1740 3.2183 3.6331 5.3918 5.9721 1.8123 3.6410 5.9604 1.1878 3.6552 2.1534 2.2205 2.1243 2.6181 1.8298 2.4065 2.6756 2.8940 1.8414 1.3761 5.0285 2.8530 2.3728 1.3317 1.9016 1.5913 1.4935 1.6550 5.8085 2.0986 3.2784 1.2017 2.8011 3.0179 3.0242 2.5387 2.6730 2.5588 2.8962 1.2562 2.1759 1.3825 1.1309 1.3307 1.8563 1.9891 1.2845 1.4106 2.2382 1.4742 1.6571 1.4177 2.3196 1.3765 1.2860 1.2638 1.2534 1.5933 1.3518 1.4130 1.4382 1.2794 1.5666 1.4696 1.4063 1.2821 2.0628 3.4257 1.6511 2.3353 1.2058 1.4514 2.5812 1.0843 1.0505 1.0856 1.0965 1.0920 1.0883 3.9425 6.7980 6.9217 6.9993 4.6969 1.0822 1.0329 1.0841 1.0598 1.0830 1.0610 1.0627 1.0620 1.0932 1.0973 1.1042 1.0995 1.0933 1.0954 1.1048 1.0716 1.0899 1.0994 1.0872 1.0904 1.0940 1.0972 1.1130 1.0649</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0001 0.0017 0.0042 0.0081 0.0107 0.0101 0.0302 0.0613 0.0510 0.0788 0.0684 0.0741 0.0489 0.1108 0.0648 0.0779 0.2498 0.1774 0.2214 0.1424 0.3054 0.3087 0.2611 0.2922 0.5159 0.3799 0.7949 0.6682 0.7150 0.8317 0.7529 0.6236 0.7444 1.2062 1.4001 0.4656 0.9780 1.6837 0.3712 1.1674 0.7443 0.7943 0.7953 1.0165 0.7383 0.9913 1.1436 1.2608 0.8267 0.6229 2.3016 1.4064 1.1907 0.6954 1.0057 0.8713 0.8226 0.9230 3.2581 1.2378 1.9494 0.7162 1.7292 1.8908 1.9095 1.6385 1.8075 1.7534 1.9989 0.9138 1.6116 1.0475 0.8798 1.0515 1.4806 1.6472 1.0819 1.2010 1.9880 1.3153 1.5163 1.3067 2.1586 1.2951 1.2524 1.2406 1.2383 1.5923 1.3600 1.4309 1.4667 1.3224 1.6562 1.5558 1.5006 1.3793 2.2499 3.8553 1.9036 2.8001 1.4512 1.7647 3.2411 1.3718 1.3341 1.3821 1.4033 1.4010 1.4095 5.2825 9.6022 10.2120 10.9633 7.5556 5.5191 5.3379 5.6838 5.5715 5.7413 5.6480 5.6644 5.6678 5.9516 5.9919 6.0552 6.0721 6.0537 6.0854 6.1534 6.0186 6.2646 6.3243 6.3582 6.4024 6.4698 6.5068 6.6852 6.4068</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.2301 0.3159 0.4922 0.7768 4.2746 0.6216 3.5705 1.5081 1.7445 1.3797 1.3838 3.0424 0.4495 5.7698 0.5332 0.5656 13.0600 1.6450 1.4452 0.1655 0.1681 1.4310 0.5352 1.9831 1.6853 3.3079 1.6002 1.9133 6.9488 8.0316 7.2930 3.0236 3.3975 5.7560 16.3336 10.4199 1.5576 12.7212 62.4160 19.4098 5.9173 3.4206 4.1990 25.9574 20.6200 11.5708 3.9649 11.6293 21.3600 40.6288 2.4300 1.5141 11.7104 66.6152 9.4669 9.2862 2.4926 11.2391 43.5640 1.9587 48.7347 14.5245 22.0122 34.8066 25.4411 6.6687 25.4605 3.7021 3.3425 0.1606 10.1649 4.6910 2.2138 10.5774 3.0785 155.5425 26.0809 5.4436 17.0717 0.7489 45.5027 41.6935 19.0524 8.5892 3.1360 9.2753 2.6288 16.0892 10.3225 8.2642 13.1390 10.0240 9.3324 28.0417 2.6167 11.7960 21.8414 23.7911 80.6645 4.3356 7.0037 10.2288 47.5345 4.3629 12.8129 23.9775 29.3630 17.1832 2.0977 89.8398 26.8096 16.8149 88.4079 24.0142 27.3632 85.5033 23.8732 27.3499 14.3625 68.1644 43.3071 18.5175 19.8203 25.8051 46.5270 16.6430 2.3465 38.7383 79.7106 5.6116 33.3482 19.8881 3.8635 12.1638 6.6262 13.6835 11.7853 259.6438</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 7 7 6 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 1</array>
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   </module>
</module>
