<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000032985</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8256"
                        y3="-0.0272"
                        z3="-1.0413"/>
                  <atom elementType="N" id="a2" x3="2.6570" y3="0.5747" z3="0.0887"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.8306"
                        y3="-1.0939"
                        z3="-0.2031"/>
                  <atom elementType="C" id="a4" x3="1.3550" y3="0.1291" z3="0.5770"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5527"
                        y3="-1.5456"
                        z3="0.3181"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8075"
                        y3="-2.2746"
                        z3="-0.1094"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6137"
                        y3="-0.4760"
                        z3="0.2042"/>
                  <atom elementType="C" id="a8" x3="3.1437" y3="1.7041" z3="0.8816"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5768"
                        y3="0.9423"
                        z3="-1.3254"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3944"
                        y3="0.1176"
                        z3="1.1281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1839"
                        y3="1.0380"
                        z3="0.3983"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8003"
                        y3="0.9116"
                        z3="-0.9166"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6978"
                        y3="-0.8436"
                        z3="-1.2621"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6333"
                        y3="0.9537"
                        z3="0.5201"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.4389"
                        y3="-0.1456"
                        z3="1.6369"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4716"
                        y3="-1.8579"
                        z3="1.3671"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8945"
                        y3="-2.4222"
                        z3="-0.2471"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7747"
                        y3="-2.0386"
                        z3="-0.5635"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4082"
                        y3="-3.1485"
                        z3="-0.6358"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9821"
                        y3="-2.5615"
                        z3="0.9333"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4829"
                        y3="2.5758"
                        z3="0.8102"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.1455"
                        y3="2.0025"
                        z3="0.5530"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.2328"
                        y3="1.4239"
                        z3="1.9371"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4563"
                        y3="0.0687"
                        z3="-1.9729"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5161"
                        y3="1.4061"
                        z3="-1.6511"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.7684"
                        y3="1.6545"
                        z3="-1.5277"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4137"
                        y3="-0.0669"
                        z3="2.1923"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9379"
                        y3="1.7096"
                        z3="0.7824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1071"
                        y3="1.3916"
                        z3="-1.8344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/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-7589.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=000032985.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000032985</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 12 4 8 9 4 5 6 13 14 15 7 16 17 18 19 20 10 21 22 23 24 25 26 11 27 12 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3407 1.359 1.4602 1.4633 1.4633 1.5425 1.5457 1.5353 1.0963 1.0973 1.0981 1.5109 1.0975 1.0976 1.0942 1.0956 1.0955 1.3474 1.0962 1.0957 1.0957 1.0941 1.097 1.0962 1.4153 1.0802 1.3755 1.0803 1.0802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 4 4 8 4 4 4 5 5 6 2 2 2 3 3 14 3 3 3 7 7 16 3 3 3 18 18 19 1 1 5 2 2 2 21 21 22 2 2 2 24 24 25 7 7 11 10 10 12 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">12 8 9 9 5 6 13 6 13 13 3 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 5 10 10 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 11 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">105.0314 110.5429 110.5456 110.3644 111.4333 111.2575 110.4083 108.9125 106.5018 108.1572 112.0842 109.8637 109.328 110.2432 108.4073 106.7554 113.3384 109.8352 109.7822 108.9895 107.9323 106.7346 111.7913 110.6223 111.1565 107.1454 108.0959 107.8501 114.7079 113.4495 131.8426 112.2085 110.5971 110.5892 108.3638 108.3685 106.5103 112.1715 110.2545 112.4559 104.8436 109.1679 107.5751 104.8413 127.6344 127.5243 106.1169 127.6101 126.273 110.5608 115.6386 133.8006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 12 7 7 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 16 16 17 17 1 1 5 5 7 7 27 27 10 10 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">7 7 12 12 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">5 10 11 29 3 14 15 3 14 15 21 22 23 21 22 23 24 25 26 24 25 26 2 14 15 2 14 15 2 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 1 10 1 10 1 10 11 27 11 27 12 28 12 28 1 29 1 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-179.9905 -0.0033 0.0103 179.9804 -177.9799 59.0906 -57.7525 59.5192 -63.4104 179.7466 -62.0982 176.7729 59.0311 60.5086 -60.6203 -178.362 -71.4124 172.1486 52.097 165.9824 49.5434 -70.5083 -179.5353 -56.8205 59.7029 58.7058 -178.5794 -62.0559 -61.3943 61.3205 177.844 59.8561 -62.3101 -179.3772 -177.0355 60.7983 -56.2688 -60.6084 177.2254 60.1583 -62.751 177.9301 58.1402 174.0355 54.7165 -65.0734 58.6724 -60.6466 179.5635 58.5497 -121.4345 -178.8146 1.2013 -63.2568 116.759 -0.0046 -179.9507 179.9798 0.0336 0.0105 -179.9744 179.9567 -0.0282 -0.0131 -179.9758 179.972 0.0093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5671 NPrTT= 28269 LenC2= 5395 LenP2D= 18392.</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= 154 RedAO= T EigKep= 2.45D-03 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 10 out of a maximum of 158</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="81">0.00130 0.00248 0.00278 0.00386 0.00616 0.00864 0.00914 0.01593 0.02101 0.02279 0.02356 0.02379 0.02563 0.03525 0.03843 0.04234 0.04548 0.04648 0.05017 0.05318 0.05450 0.05489 0.05623 0.07060 0.07113 0.07452 0.07542 0.09549 0.09745 0.12723 0.12974 0.15055 0.15690 0.15879 0.16000 0.16000 0.16002 0.16004 0.16013 0.16029 0.16051 0.16127 0.16364 0.16605 0.16656 0.17712 0.19114 0.19941 0.21908 0.23021 0.23972 0.28146 0.29012 0.29639 0.29966 0.32264 0.33838 0.33907 0.33917 0.33970 0.33992 0.34046 0.34090 0.34118 0.34167 0.34181 0.34189 0.34325 0.34535 0.34748 0.35485 0.35965 0.35986 0.36104 0.36621 0.37758 0.40319 0.45439 0.47641 0.52189 0.56997</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90221603D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00223674 0.00000255 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000199 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.68024 2.66269 2.80462 2.79112 2.79217 2.92759 2.94803 2.91553 2.09318 2.11783 2.09595 2.83248 2.09264 2.09542 2.08547 2.09040 2.09389 2.62054 2.11765 2.08865 2.08773 2.08446 2.08787 2.11741 2.74230 2.05699 2.61279 2.05672 2.05284 1.86663 1.95914 1.97091 1.94620 1.92826 1.93830 1.90123 1.93180 1.86609 1.89622 1.97886 1.94321 1.87765 1.90824 1.88592 1.86538 2.00160 1.91227 1.88533 1.88749 1.91112 1.86111 1.91617 1.94524 1.93455 1.89966 1.88397 1.88270 2.03069 1.89825 2.35410 1.98126 1.91364 1.91549 1.88102 1.88503 1.88470 1.92851 1.91118 1.97084 1.88073 1.88212 1.88784 1.87945 2.19309 2.21065 1.86403 2.21530 2.20385 1.91641 2.01952 2.34725 3.12871 0.00236 -0.00224 3.14070 -2.78694 1.33574 -0.70268 1.27801 -0.88250 -2.92092 -1.10733 3.07123 1.00378 1.12408 -0.98054 -3.04800 -1.01575 -3.08471 1.09384 3.04236 0.97341 -1.13123 -3.01740 -0.83790 1.18627 1.11524 -2.98845 -0.96428 -0.97250 1.20699 -3.05202 1.15634 -0.96961 -2.99055 -2.97252 1.18471 -0.83623 -0.91013 -3.03608 1.22617 -0.90211 -3.00831 1.17769 -3.05062 1.12636 -0.97082 1.18862 -0.91757 -3.01476 1.04403 -2.11794 -3.09976 0.02146 -1.07825 2.04297 -0.00161 3.14081 -3.12392 0.01850 0.00023 -3.14130 3.14098 -0.00054 0.00126 3.14115 -3.14040 -0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">-0.00004 0.00013 0.00007 0.00004 0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00007 0.00000 -0.00005 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00007 0.00002 -0.00009 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00005 0.00002 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00005 0.00013 0.00009 0.00008 0.00009 0.00006 -0.00008 -0.00006 0.00004 0.00003 0.00001 -0.00008 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00005 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 0.00003 -0.00010 0.00000 -0.00003 0.00001 -0.00001 -0.00009 -0.00029 0.00005 -0.00004 0.00002 0.00020 0.00001 -0.00017 -0.00015 0.00007 0.00022 -0.00013 -0.00024 -0.00001 0.00015 0.00000 0.00015 -0.00004 -0.00019 -0.00002 0.00009 0.00000 0.00012 -0.00005 -0.00008 0.00023 -0.00029 0.00007 0.00015 0.00006 -0.00021 0.00003 -0.00003 -0.00009 0.00002 -0.00002 0.00010 -0.00001 -0.00014 0.00006 0.00010 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00003 -0.00003 -0.00001 0.00002 -0.00010 0.00008 0.00004 -0.00001 -0.00034 -0.00001 -0.00183 -0.00188 -0.00167 -0.00156 -0.00162 -0.00141 -0.00008 -0.00011 -0.00015 -0.00029 -0.00031 -0.00036 -0.00141 -0.00143 -0.00138 -0.00102 -0.00105 -0.00099 -0.00136 -0.00137 -0.00129 -0.00129 -0.00130 -0.00123 -0.00152 -0.00153 -0.00145 0.00023 0.00018 0.00030 0.00038 0.00033 0.00045 0.00029 0.00024 0.00036 -0.00010 -0.00044 -0.00044 -0.00014 -0.00048 -0.00048 0.00009 -0.00025 -0.00025 -0.00026 -0.00020 -0.00022 -0.00016 -0.00018 -0.00012 0.00034 -0.00003 0.00028 -0.00009 -0.00054 -0.00023 -0.00017 0.00014 0.00055 0.00013 0.00024 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">-0.00018 0.00024 0.00025 0.00012 0.00010 -0.00021 0.00013 0.00000 0.00003 -0.00005 -0.00003 -0.00008 0.00000 0.00003 0.00002 -0.00009 0.00005 -0.00003 -0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00010 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00006 -0.00015 -0.00027 -0.00001 -0.00001 -0.00023 0.00006 0.00020 0.00001 -0.00036 0.00015 0.00006 0.00005 0.00007 0.00006 0.00017 -0.00003 0.00000 -0.00022 0.00017 -0.00011 -0.00002 -0.00002 0.00004 0.00011 -0.00005 -0.00006 0.00034 0.00007 -0.00040 -0.00014 -0.00002 0.00003 -0.00003 0.00009 0.00008 -0.00007 0.00003 -0.00008 0.00019 -0.00007 0.00001 -0.00005 -0.00010 0.00015 0.00012 -0.00003 -0.00009 -0.00015 -0.00013 0.00028 0.00010 0.00007 -0.00036 -0.00008 0.00092 0.00102 0.00083 0.00136 0.00146 0.00127 -0.00107 -0.00092 -0.00103 -0.00145 -0.00130 -0.00140 0.00145 0.00124 0.00125 0.00172 0.00151 0.00152 -0.00046 -0.00050 -0.00036 -0.00052 -0.00055 -0.00042 -0.00037 -0.00040 -0.00027 -0.00069 -0.00050 -0.00036 -0.00068 -0.00049 -0.00035 -0.00052 -0.00034 -0.00019 0.00147 0.00135 0.00142 0.00145 0.00134 0.00141 0.00118 0.00106 0.00114 -0.00039 -0.00034 -0.00048 -0.00043 -0.00064 -0.00059 0.00022 -0.00006 0.00017 -0.00011 -0.00044 -0.00005 -0.00015 0.00023 0.00049 0.00014 0.00011 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00023 0.00036 0.00034 0.00021 0.00019 -0.00015 0.00005 -0.00006 0.00007 -0.00003 -0.00002 -0.00017 0.00001 0.00003 -0.00004 -0.00008 0.00006 0.00002 -0.00001 -0.00001 -0.00006 -0.00005 -0.00007 0.00002 -0.00020 0.00000 -0.00008 0.00000 -0.00001 -0.00008 -0.00023 -0.00010 -0.00031 0.00001 0.00019 -0.00022 -0.00012 0.00005 0.00008 -0.00014 0.00002 -0.00018 0.00003 0.00022 0.00006 0.00032 -0.00007 -0.00019 -0.00024 0.00026 -0.00011 0.00010 -0.00007 -0.00004 0.00034 -0.00034 0.00001 0.00048 0.00013 -0.00062 -0.00011 -0.00006 -0.00006 -0.00001 0.00007 0.00019 -0.00008 -0.00011 -0.00002 0.00029 -0.00008 0.00001 -0.00008 -0.00013 0.00020 0.00015 -0.00006 -0.00010 -0.00013 -0.00023 0.00036 0.00014 0.00006 -0.00070 -0.00010 -0.00091 -0.00086 -0.00084 -0.00020 -0.00016 -0.00014 -0.00115 -0.00103 -0.00118 -0.00173 -0.00161 -0.00176 0.00005 -0.00020 -0.00012 0.00070 0.00046 0.00053 -0.00182 -0.00187 -0.00166 -0.00181 -0.00185 -0.00164 -0.00189 -0.00193 -0.00172 -0.00046 -0.00033 -0.00006 -0.00030 -0.00016 0.00011 -0.00024 -0.00010 0.00017 0.00137 0.00092 0.00099 0.00131 0.00086 0.00093 0.00127 0.00082 0.00089 -0.00065 -0.00054 -0.00070 -0.00059 -0.00082 -0.00070 0.00056 -0.00009 0.00045 -0.00021 -0.00098 -0.00029 -0.00032 0.00037 0.00103 0.00027 0.00035 -0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.68001 2.66306 2.80496 2.79133 2.79235 2.92744 2.94808 2.91548 2.09326 2.11781 2.09593 2.83232 2.09264 2.09545 2.08543 2.09032 2.09395 2.62056 2.11764 2.08863 2.08767 2.08441 2.08780 2.11743 2.74210 2.05699 2.61271 2.05672 2.05283 1.86655 1.95891 1.97081 1.94589 1.92826 1.93849 1.90101 1.93168 1.86614 1.89630 1.97872 1.94324 1.87747 1.90827 1.88614 1.86544 2.00191 1.91221 1.88514 1.88725 1.91139 1.86100 1.91626 1.94517 1.93451 1.90001 1.88363 1.88271 2.03118 1.89839 2.35348 1.98116 1.91358 1.91542 1.88101 1.88511 1.88489 1.92843 1.91107 1.97082 1.88102 1.88204 1.88785 1.87937 2.19296 2.21086 1.86419 2.21524 2.20375 1.91628 2.01929 2.34761 3.12885 0.00243 -0.00294 3.14060 -2.78784 1.33488 -0.70352 1.27780 -0.88266 -2.92106 -1.10848 3.07021 1.00260 1.12235 -0.98215 -3.04976 -1.01570 -3.08490 1.09372 3.04307 0.97387 -1.13070 -3.01922 -0.83977 1.18461 1.11343 -2.99031 -0.96592 -0.97439 1.20506 -3.05374 1.15588 -0.96994 -2.99060 -2.97282 1.18454 -0.83612 -0.91037 -3.03619 1.22633 -0.90074 -3.00739 1.17868 -3.04931 1.12722 -0.96989 1.18989 -0.91675 -3.01387 1.04337 -2.11848 -3.10046 0.02087 -1.07907 2.04227 -0.00105 3.14072 -3.12347 0.01829 -0.00075 -3.14158 3.14066 -0.00017 0.00229 3.14142 -3.14006 -0.00092</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000024 0.007402 0.002237</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.261532e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 12 4 8 9 4 5 6 13 14 15 7 16 17 18 19 20 10 21 22 23 24 25 26 11 27 12 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4183 1.409 1.4841 1.477 1.4776 1.5492 1.56 1.5428 1.1077 1.1207 1.1091 1.4989 1.1074 1.1088 1.1036 1.1062 1.108 1.3867 1.1206 1.1053 1.1048 1.1031 1.1049 1.1205 1.4512 1.0885 1.3826 1.0884 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 4 4 8 4 4 4 5 5 6 2 2 2 3 3 14 3 3 3 7 7 16 3 3 3 18 18 19 1 1 5 2 2 2 21 21 22 2 2 2 24 24 25 7 7 11 10 10 12 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">12 8 9 9 5 6 13 6 13 13 3 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 5 10 10 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 11 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">106.9502 112.2507 112.925 111.509 110.481 111.0563 108.9323 110.6837 106.9188 108.6452 113.3804 111.338 107.5814 109.3338 108.0553 106.8785 114.683 109.5651 108.0217 108.145 109.4994 106.6337 109.7882 111.4543 110.8414 108.8426 107.9438 107.871 116.3501 108.762 134.88 113.5181 109.6433 109.7492 107.7745 108.0045 107.9853 110.4953 109.5024 112.9207 107.7579 107.8373 108.1655 107.6844 125.6547 126.661 106.8012 126.9274 126.2715 109.8022 115.7102 134.4876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">12 12 7 7 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 16 16 17 17 1 1 5 5 7 7 27 27 10 10 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">7 7 12 12 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">5 10 11 29 3 14 15 3 14 15 21 22 23 21 22 23 24 25 26 24 25 26 2 14 15 2 14 15 2 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 1 10 1 10 1 10 11 27 11 27 12 28 12 28 1 29 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">179.2617 0.1354 -0.1283 179.9487 -159.6797 76.5322 -40.2606 73.2244 -50.5637 -167.3565 -63.4451 175.9688 57.5123 64.4052 -56.1809 -174.6373 -58.1984 -176.7406 62.6724 174.3147 55.7724 -64.8146 -172.884 -48.0083 67.9684 63.8986 -171.2256 -55.2489 -55.7203 69.1554 -174.8678 66.2536 -55.5547 -171.3458 -170.3131 67.8787 -47.9124 -52.1465 -173.9548 70.2541 -51.6871 -172.3633 67.4768 -174.7879 64.5359 -55.624 68.103 -52.5731 -172.733 59.8184 -121.3491 -177.6031 1.2295 -61.779 117.0536 -0.0923 179.9551 -178.9874 1.0599 0.0131 -179.983 179.9652 -0.031 0.0721 179.9748 -179.9318</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.8256"
                                 y3="-0.0272"
                                 z3="-1.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="2.6570" y3="0.5747" z3="0.0887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.8306"
                                 y3="-1.0939"
                                 z3="-0.2031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.3550" y3="0.1291" z3="0.5770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5527"
                                 y3="-1.5456"
                                 z3="0.3181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8075"
                                 y3="-2.2746"
                                 z3="-0.1094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6137"
                                 y3="-0.4760"
                                 z3="0.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.1437" y3="1.7041" z3="0.8816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.5768"
                                 y3="0.9423"
                                 z3="-1.3254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3944"
                                 y3="0.1176"
                                 z3="1.1281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1839"
                                 y3="1.0380"
                                 z3="0.3983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8003"
                                 y3="0.9116"
                                 z3="-0.9166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.6978"
                                 y3="-0.8436"
                                 z3="-1.2621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6333"
                                 y3="0.9537"
                                 z3="0.5201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.4389"
                                 y3="-0.1456"
                                 z3="1.6369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.4716"
                                 y3="-1.8579"
                                 z3="1.3671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.8945"
                                 y3="-2.4222"
                                 z3="-0.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.7747"
                                 y3="-2.0386"
                                 z3="-0.5635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.4082"
                                 y3="-3.1485"
                                 z3="-0.6358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.9821"
                                 y3="-2.5615"
                                 z3="0.9333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.4829"
                                 y3="2.5758"
                                 z3="0.8102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.1455"
                                 y3="2.0025"
                                 z3="0.5530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2328"
                                 y3="1.4239"
                                 z3="1.9371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4563"
                                 y3="0.0687"
                                 z3="-1.9729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5161"
                                 y3="1.4061"
                                 z3="-1.6511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.7684"
                                 y3="1.6545"
                                 z3="-1.5277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.4137"
                                 y3="-0.0669"
                                 z3="2.1923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9379"
                                 y3="1.7096"
                                 z3="0.7824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1071"
                                 y3="1.3916"
                                 z3="-1.8344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/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">1.4540742 0.5290621 0.4685971</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  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="154">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="154">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</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">-0.4620 0.8378 0.4511</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0577</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.1483 -72.4299 -70.2294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1747 -1.5000 -1.1983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2125 0.5060 2.7065 0.1747 -1.5000 -1.1983</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.4841 -2.5311 3.5238 -12.8394 28.6210 -3.2421 -12.9328 1.3396 -3.2595 2.7790</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2389.4565 -786.2427 -378.3287 -22.9525 -9.1051 -6.1676 3.1526 9.6170 -10.2131 -494.3168 -421.6986 -191.5981 -1.6156 7.5532 -14.2384</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="-1.936819"
                                 y3="-0.229778"
                                 z3="-1.130444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.659213"
                                 y3="0.624678"
                                 z3="-0.044985">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.840505"
                                 y3="-1.139568"
                                 z3="-0.130624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.418634"
                                 y3="0.107324"
                                 z3="0.584288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.548874"
                                 y3="-1.517733"
                                 z3="0.469636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.815624"
                                 y3="-2.33181"
                                 z3="-0.040968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.631275"
                                 y3="-0.509923"
                                 z3="0.225947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.444308"
                                 y3="1.469181"
                                 z3="0.878033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.409813"
                                 y3="1.312241"
                                 z3="-1.328812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.466762"
                                 y3="0.24399"
                                 z3="1.036249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.328376"
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                                 z3="0.171848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.979426"
                                 y3="0.718037"
                                 z3="-1.129372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="0.674995"
                                 y3="-0.896987"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.629398"
                                 y3="0.900861"
                                 z3="0.64253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.665859"
                                 y3="-0.178129"
                                 z3="1.627151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.453149"
                                 y3="-1.663402"
                                 z3="1.563206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="2.818012"
                                 y3="-2.021124"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.474152"
                                 y3="-3.181352"
                                 z3="-0.661718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.906467"
                                 y3="-2.68908"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.909941"
                                 y3="2.401875"
                                 z3="1.194745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.390175"
                                 y3="1.770685"
                                 z3="0.392195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.695968"
                                 y3="0.894333"
                                 z3="1.78729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.91225"
                                 y3="0.632338"
                                 z3="-2.04077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.372248"
                                 y3="1.621489"
                                 z3="-1.774666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.767245"
                                 y3="2.223478"
                                 z3="-1.218193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.46726"
                                 y3="0.240585"
                                 z3="2.124758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.101929"
                                 y3="1.729378"
                                 z3="0.481191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.327241"
                                 y3="1.037131"
                                 z3="-2.107781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.799149 0.000000 3.088832 2.535271 0.000000 3.783253 1.484142 1.549216 0.000000 2.479007 3.891861 1.560030 2.554416 0.000000 4.436927 3.074489 1.542835 2.549102 2.552311 0.000000 1.418321 4.446236 2.575518 3.132307 1.498886 3.907894 0.000000 5.989739 1.476998 3.821355 2.458516 5.003393 4.236120 5.486676 0.000000 4.616317 1.477551 3.147975 2.468647 4.471800 3.910334 4.697654 2.442330 0.000000 2.280319 5.252582 3.770125 3.913981 2.665148 5.112140 1.386727 6.038781 5.524098 0.000000 2.284081 6.005144 4.708921 4.853224 3.781585 6.148282 2.291614 6.823612 5.937929 1.451164 0.000000 1.409037 5.742723 4.363492 4.759467 3.669207 5.786078 2.272066 6.771872 5.425564 2.275403 1.382629 0.000000 2.696551 2.753823 1.107666 2.177273 2.160177 2.167945 2.738281 4.192908 2.811979 4.020852 4.649177 3.995984 0.000000 3.317718 2.160812 2.192187 1.120708 2.695888 3.510622 2.697127 2.881349 2.687992 3.189467 3.987725 4.024508 2.573770 0.000000 4.537211 2.104113 2.166875 1.109128 2.835387 2.728258 3.597854 2.537260 3.392991 4.195939 5.340183 5.475418 3.079567 1.791075 0.000000 3.392979 4.184302 2.194767 2.756323 1.107375 2.857880 2.122912 5.047049 5.041306 2.823201 4.177568 4.393553 3.080254 2.931722 2.588497 0.000000 2.773842 4.698094 2.175678 3.496083 1.108846 2.673537 2.141439 5.905256 5.198557 3.331778 4.310167 4.029420 2.536212 3.753651 3.770281 1.777302 0.000000 5.135842 2.671956 2.179697 2.724532 3.509319 1.103584 4.738143 3.763405 3.489070 5.922179 6.883954 6.455325 2.553907 3.791906 2.960146 3.822816 3.724652 0.000000 4.534999 4.033683 2.202829 3.517244 2.853108 1.106190 4.191439 5.280134 4.638196 5.490617 6.441005 5.937869 2.478966 4.367968 3.780876 3.311941 2.525244 1.797247 0.000000 5.037325 3.556386 2.196479 2.869489 2.772407 1.108037 4.227248 4.435307 4.658938 5.265840 6.474598 6.327041 3.095088 3.827428 2.598297 2.632977 2.926495 1.788603 1.789882 0.000000 5.985247 2.181336 4.310567 2.803858 5.277548 5.013212 5.480856 1.120613 2.793881 5.795733 6.468971 6.551448 4.648208 2.785474 2.896746 5.288914 6.281840 4.696682 6.056433 5.192416 0.000000 6.808167 2.121482 4.619856 3.410825 5.934130 4.862757 6.441015 1.105264 2.663432 7.054303 7.757230 7.598306 4.842503 3.868166 3.569999 6.051612 6.767660 4.177265 5.842654 5.141260 1.798216 0.000000 6.442444 2.122453 3.996100 2.693111 5.056971 4.157670 5.726190 1.104777 3.396901 6.242295 7.208968 7.286898 4.609877 3.273282 2.301557 4.879282 5.933962 3.738762 5.248364 4.081272 1.800453 1.787794 0.000000 4.048119 2.131003 2.817258 2.722174 4.120931 3.576970 4.358823 3.401018 1.103051 5.366061 5.702387 4.976594 2.139813 2.986288 3.764467 4.884074 4.666163 3.257512 4.078964 4.505792 3.820368 3.654486 4.231352 0.000000 5.659364 2.119870 4.090969 3.416720 5.501527 4.588830 5.794878 2.658046 1.104854 6.625163 7.002734 6.447976 3.734928 3.726308 4.209839 6.046946 6.172779 3.938801 5.282869 5.333875 3.104857 2.398692 3.649806 1.783486 0.000000 4.443675 2.174440 3.654002 2.801532 4.712731 4.705194 4.594231 2.788489 1.120483 5.189190 5.415186 4.980474 3.306160 2.550746 3.724779 5.270120 5.543101 4.451884 5.441301 5.393563 2.675790 3.110971 3.810451 1.797049 1.802246 0.000000 3.331509 5.579968 4.234723 4.182221 3.084042 5.445244 2.206267 6.165258 6.071361 1.088514 2.275312 3.328609 4.713055 3.496033 4.183970 2.827923 3.798400 6.271791 5.916826 5.382251 5.869445 7.236532 6.206984 6.056831 7.156274 5.747888 0.000000 3.335170 6.870973 5.747418 5.754850 4.813321 7.196064 3.344211 7.561142 6.771476 2.277770 1.088368 2.208333 5.704267 4.806029 6.182166 5.098559 5.348872 7.918186 7.517592 7.476420 7.080094 8.492670 7.950496 6.613179 7.807935 6.130190 2.754988 0.000000 2.119793 6.345304 5.100713 5.534899 4.570529 6.486181 3.273525 7.413207 5.796229 3.354761 2.279644 1.086315 4.537094 4.820557 6.352765 5.387897 4.821266 7.077707 6.552868 7.138572 7.188299 8.145336 8.032275 5.255532 6.733171 5.305900 4.391861 2.789645 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4255635 0.4956307 0.4410299</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= 154 154 154 154 154 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5671 NPrTT= 28269 LenC2= 5368 LenP2D= 18194.</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= 154 RedAO= T EigKep= 2.56D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29.</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">-520.212859638455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.288574758063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075715119608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.445870936213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157296178150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.452014536147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006143599934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473162951845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021148415698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473769360994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606409149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473785875669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016514674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473790702393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004826724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711401319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000079301074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711551224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711558345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711591592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711595248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711595313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711595335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.473711595327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-520.473711595</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.187102514224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.669048149076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.009818623249e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181852.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91912 IEndB=       91912 NGot=  4160749568 MDV=  4089429577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4089429577 LenY=  4089405420</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=  11935 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">-1.81760200e-01 3.29598267e-01 1.77483434e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006272918 -0.000692700 -0.033657360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009238030 -0.002126749 -0.001926636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720886 -0.007697789 0.005593930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276643 -0.013950000 -0.002505700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008159030 0.010787707 0.002523547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947085 0.000065705 -0.004100644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060082569 -0.064288861 0.029513757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009147356 -0.004441188 0.003894762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014035726 -0.001814131 -0.006794943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011482101 0.005749205 0.026464960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019107232 0.019689095 -0.005667416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030993284 0.034921569 -0.018711528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000794404 0.003983472 -0.005356965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012853876 0.009718913 -0.001242246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001817098 -0.001925590 0.006557831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088925 -0.000869567 0.005636861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001166766 -0.006595598 -0.004192920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005865304 0.003237821 -0.000101943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003654447 -0.006321816 -0.003089256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001693806 -0.001265840 0.006814414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008100240 0.013086785 0.000499719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004924899 0.001688417 -0.003528910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001510217 -0.002489718 0.005947849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003963327 -0.005668085 -0.001661877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005372493 0.003671774 0.001111919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011426386 0.008676633 -0.004123497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176848 -0.001810848 0.003743966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003801648 0.003543902 0.000842591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002808252 0.003137480 -0.002484265</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064288861</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013665874</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490413522212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490457727848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044205636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490457615321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490294691214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000162924107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490294977486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490294910720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490295027941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490295031192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490295031582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490295031644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490295031649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-520.490295032</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.178142173218e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.636955478370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.855896444112e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181852.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91912 IEndB=       91912 NGot=  4160749568 MDV=  4089429577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4089429577 LenY=  4089405420</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=  11935 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">
                  <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="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.818496 -13.982599 -9.952133 -9.945257 -9.908704 -9.905032 -9.904861 -9.903843 -9.902481 -9.899703 -9.898082 -9.870813 -1.004623 -0.828059 -0.734516 -0.720408 -0.678043 -0.629095 -0.618754 -0.607045 -0.539225 -0.535197 -0.499796 -0.486152 -0.464787 -0.424239 -0.411935 -0.406276 -0.390101 -0.382495 -0.375717 -0.361809 -0.353982 -0.351320 -0.339664 -0.335582 -0.320233 -0.316392 -0.314591 -0.312480 -0.287701 -0.283662 -0.274067 -0.241521 -0.194757 -0.153230 -0.026610 0.029287 0.072607 0.079717 0.100708 0.103325 0.109939 0.114582 0.124823 0.126969 0.129109 0.133541 0.144558 0.148721 0.149945 0.153256 0.161558 0.170753 0.178406 0.181503 0.195832 0.200074 0.206390 0.211170 0.219523 0.229083 0.236720 0.246590 0.253919 0.257978 0.279998 0.281367 0.291726 0.300200 0.309432 0.315785 0.327325 0.332729 0.342400 0.346460 0.358959 0.362438 0.372355 0.376448 0.382234 0.388566 0.399207 0.414119 0.418466 0.441963 0.443593 0.460528 0.479461 0.500090 0.524248 0.535475 0.546658 0.584861 0.602816 0.635412 0.654336 0.663573 0.716331 0.756205 0.771489 0.806784 0.841038 0.855381 0.872299 0.883427 0.911658 0.930898 0.954759 0.970192 0.975388 0.994065 1.040759 1.057024 1.069478 1.100016 1.114831 1.129958 1.133978 1.143322 1.150611 1.166237 1.177449 1.211612 1.244323 1.282926 1.312655 1.373077 1.391120 1.420890 1.515658 1.744140 22.379169 22.444406 22.519026 22.560348 22.601316 22.602320 22.656342 22.674374 22.692299 22.727018 31.537825 41.518616</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">29.115976 22.050156 15.956264 15.956745 15.958167 15.956456 15.957806 15.956048 15.957702 15.955088 15.958813 15.956776 2.486268 1.739565 1.489724 1.743322 1.641303 1.417148 1.488383 1.485705 1.470798 1.602936 1.477713 1.439780 1.162458 1.107288 1.039767 1.171357 1.383952 1.373122 1.171805 1.236346 1.243175 1.266924 1.116597 1.185738 1.346456 1.173818 1.334104 1.899552 1.430061 1.304944 1.225411 1.572186 1.281669 1.661738 1.813597 1.477917 1.688952 1.150185 1.124242 1.136570 1.430954 1.250318 1.198022 1.461896 1.190583 1.164787 1.171154 1.437624 1.223679 1.051051 1.291363 1.147758 1.187826 1.139380 1.280704 1.196141 1.123500 1.351198 1.347775 1.355014 1.385116 1.360740 1.496074 1.242570 1.186535 1.699945 1.370716 1.398948 1.564819 1.660606 1.431541 1.226630 1.760453 1.620294 1.818870 1.647435 1.607900 1.896538 2.046184 2.299606 1.725521 1.949174 2.076442 1.684671 2.394589 2.314124 2.070993 2.032729 2.203773 1.907730 1.965345 2.054951 2.401381 2.330225 2.277124 2.838491 2.230498 2.666933 2.536511 2.652448 2.654788 2.955152 2.828720 2.818001 2.832723 2.825656 2.861459 2.818492 3.053873 2.731694 2.756355 2.773246 2.584358 2.623740 2.828386 2.658408 2.689833 2.671356 2.640585 2.697621 2.685378 2.667333 2.822325 2.662262 2.731537 2.955309 2.901617 2.939611 3.827586 5.365147 57.402606 57.402266 57.396658 57.402710 57.401374 57.399619 57.400936 57.394234 57.373891 57.386988 80.072155 105.844296</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.178142173218D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1235.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 23:57:11 2017</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.183823 -0.053641 -0.046936 -0.410703 -0.556691 -0.723239 0.371597 -0.634493 -0.661781 -0.444069 -0.283944 -0.224678 0.239662 0.213340 0.214030 0.222830 0.221641 0.246358 0.204871 0.206372 0.190720 0.226800 0.227479 0.238609 0.219962 0.200668 0.266381 0.256067 0.256610</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-9.90503 -9.90486 -9.90384 -9.90248 -9.89970 -9.89808 -9.87081 -1.00462 -0.82806 -0.73452 -0.72041 -0.67804 -0.62909 -0.61875 -0.60705 -0.53922 -0.53520 -0.49980 -0.48615 -0.46479 -0.42424 -0.41193 -0.40628 -0.39010 -0.38250 -0.37572 -0.36181 -0.35398 -0.35132 -0.33966 -0.33558 -0.32023 -0.31639 -0.31459 -0.31248 -0.28770 -0.28366 -0.27407 -0.24152 -0.19476 -0.15323</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.02661 0.02929 0.07261 0.07972 0.10071 0.10332 0.10994 0.11458 0.12482 0.12697 0.12911 0.13354 0.14456 0.14872 0.14995 0.15326 0.16156 0.17075 0.17841 0.18150 0.19583 0.20007 0.20639 0.21117 0.21952 0.22908 0.23672 0.24659 0.25392 0.25798 0.28000 0.28137 0.29173 0.30020 0.30943 0.31578 0.32733 0.33273 0.34240 0.34646 0.35896 0.36244 0.37235 0.37645 0.38223 0.38857 0.39921 0.41412 0.41847 0.44196 0.44359 0.46053 0.47946 0.50009 0.52425 0.53547 0.54666 0.58486 0.60282 0.63541 0.65434 0.66357 0.71633 0.75620 0.77149 0.80678 0.84104 0.85538 0.87230 0.88343 0.91166 0.93090 0.95476 0.97019 0.97539 0.99407 1.04076 1.05702 1.06948 1.10002 1.11483 1.12996 1.13398 1.14332 1.15061 1.16624 1.17745 1.21161 1.24432 1.28293 1.31265 1.37308 1.39112 1.42089 1.51566 1.74414 22.37917 22.44441 22.51903 22.56035 22.60132 22.60232 22.65634 22.67437 22.69230 22.72702 31.53782 41.51862</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="154">-18.81850 -13.98260 -9.95213 -9.94526 -9.90870 -9.90503 -9.90486 -9.90384 -9.90248 -9.89970 -9.89808 -9.87081 -1.00462 -0.82806 -0.73452 -0.72041 -0.67804 -0.62909 -0.61875 -0.60705 -0.53922 -0.53520 -0.49980 -0.48615 -0.46479 -0.42424 -0.41193 -0.40628 -0.39010 -0.38250 -0.37572 -0.36181 -0.35398 -0.35132 -0.33966 -0.33558 -0.32023 -0.31639 -0.31459 -0.31248 -0.28770 -0.28366 -0.27407 -0.24152 -0.19476 -0.15323 -0.02661 0.02929 0.07261 0.07972 0.10071 0.10332 0.10994 0.11458 0.12482 0.12697 0.12911 0.13354 0.14456 0.14872 0.14995 0.15326 0.16156 0.17075 0.17841 0.18150 0.19583 0.20007 0.20639 0.21117 0.21952 0.22908 0.23672 0.24659 0.25392 0.25798 0.28000 0.28137 0.29173 0.30020 0.30943 0.31578 0.32733 0.33273 0.34240 0.34646 0.35896 0.36244 0.37235 0.37645 0.38223 0.38857 0.39921 0.41412 0.41847 0.44196 0.44359 0.46053 0.47946 0.50009 0.52425 0.53547 0.54666 0.58486 0.60282 0.63541 0.65434 0.66357 0.71633 0.75620 0.77149 0.80678 0.84104 0.85538 0.87230 0.88343 0.91166 0.93090 0.95476 0.97019 0.97539 0.99407 1.04076 1.05702 1.06948 1.10002 1.11483 1.12996 1.13398 1.14332 1.15061 1.16624 1.17745 1.21161 1.24432 1.28293 1.31265 1.37308 1.39112 1.42089 1.51566 1.74414 22.37917 22.44441 22.51903 22.56035 22.60132 22.60232 22.65634 22.67437 22.69230 22.72702 31.53782 41.51862</array>
                        <matrix cols="154"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.246665 -0.094055 -0.039815 -0.361034 -0.536731 -0.728466 0.374067 -0.615643 -0.622043 -0.438803 -0.261598 -0.183007 0.225613 0.208939 0.191687 0.217185 0.223247 0.253477 0.208331 0.196292 0.186731 0.219392 0.225088 0.229352 0.218656 0.189313 0.256628 0.249253 0.254607</array>
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                            dictRef="x:d"
                            size="3">-1.01960558e-01 3.60897344e-01 3.35385484e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7867 0.4825 -1.8085</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7417 -0.5697 2.3114 -0.7867 0.4825 -1.8085</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.2585 -0.8200 6.0981 -11.2856 32.5608 -0.3923 -13.5109 3.5267 -0.4170 0.9721</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2506.9553 -793.0808 -392.4818 -55.7868 -18.7102 -18.4654 31.4480 -28.4681 12.4692 -530.8357 -448.6592 -200.0118 -3.8948 -14.0439 -22.4902</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">-520.490295</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.101E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.647E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2948944,-0.4235821,1.7184765,-0.5849239,0.358721,-1.3445822</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1019606 0.3608973 0.3353855</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="-1.93681874"
                        y3="-0.22977827"
                        z3="-1.13044405">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000074861 -0.000126026 0.000020526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000060700 -0.000050078 -0.000040649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000071635 -0.000015312 0.000015530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000103075 -0.000033437 0.000033284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000070638 0.000049250 0.000029561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028168 -0.000017209 -0.000067228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017873 -0.000013917 -0.000066901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000037432 0.000038338 0.000055541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007213 0.000024354 -0.000064744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020113 0.000088251 -0.000016962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019597 -0.000164222 -0.000005079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000109612 0.000221748 0.000064206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007324 0.000013258 -0.000002086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010868 -0.000012012 -0.000005535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007085 0.000015311 -0.000007265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000429 0.000006091 0.000004843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016699 -0.000016116 0.000013358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001952 0.000007298 0.000029153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001070 0.000025623 0.000024388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007724 -0.000004708 0.000014703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002294 -0.000006038 -0.000028886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006732 -0.000003616 -0.000006369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018064 0.000009932 -0.000011922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010570 0.000008127 0.000019204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012492 -0.000002813 0.000016831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001036 -0.000003687 -0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000018400 -0.000008662 -0.000002115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002945 -0.000005811 -0.000000209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000030522 -0.000023916 -0.000013055</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.65921344"
                        y3="0.62467824"
                        z3="-0.04498484"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.84050488"
                        y3="-1.1395677"
                        z3="-0.13062432"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.41863373"
                        y3="0.1073237"
                        z3="0.58428844"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54887361"
                        y3="-1.51773307"
                        z3="0.4696357"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.81562448"
                        y3="-2.33181018"
                        z3="-0.04096836"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6312752"
                        y3="-0.50992316"
                        z3="0.22594724"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.44430806"
                        y3="1.46918137"
                        z3="0.87803334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40981296"
                        y3="1.31224136"
                        z3="-1.32881192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46676211"
                        y3="0.24399004"
                        z3="1.0362493"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.32837648"
                        y3="1.029043"
                        z3="0.17184789"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.97942565"
                        y3="0.71803711"
                        z3="-1.12937191"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6749946"
                        y3="-0.89698735"
                        z3="-1.19865265"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.62939759"
                        y3="0.9008611"
                        z3="0.6425303"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6658589"
                        y3="-0.17812927"
                        z3="1.62715066"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4531486"
                        y3="-1.66340178"
                        z3="1.56320617"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8514969"
                        y3="-2.49606098"
                        z3="0.04439083"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.81801217"
                        y3="-2.02112375"
                        z3="-0.38242051"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.47415205"
                        y3="-3.18135242"
                        z3="-0.66171849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90646685"
                        y3="-2.68907977"
                        z3="1.00394876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.90994093"
                        y3="2.40187535"
                        z3="1.19474539"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.39017511"
                        y3="1.77068508"
                        z3="0.3921952"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69596807"
                        y3="0.89433274"
                        z3="1.78729022"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.9122503"
                        y3="0.63233786"
                        z3="-2.04077027"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.37224803"
                        y3="1.62148876"
                        z3="-1.77466642"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.76724453"
                        y3="2.22347801"
                        z3="-1.21819334"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.46725958"
                        y3="0.24058471"
                        z3="2.12475799"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.10192858"
                        y3="1.72937793"
                        z3="0.48119072"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.32724125"
                        y3="1.03713133"
                        z3="-2.1077811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000032985</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.93682"
                        y3="-0.22978"
                        z3="-1.13044"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.65921"
                        y3="0.62468"
                        z3="-0.04499"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.84051"
                        y3="-1.13957"
                        z3="-0.13062"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.41863"
                        y3="0.10732"
                        z3="0.58429"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54887"
                        y3="-1.51773"
                        z3="0.46964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.81562"
                        y3="-2.33181"
                        z3="-0.04097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63128"
                        y3="-0.50992"
                        z3="0.22595"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.44431"
                        y3="1.46918"
                        z3="0.87803"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40981"
                        y3="1.31224"
                        z3="-1.32881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46676"
                        y3="0.24399"
                        z3="1.03625"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.32838"
                        y3="1.02904"
                        z3="0.17185"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.97943"
                        y3="0.71804"
                        z3="-1.12937"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6750"
                        y3="-0.89699"
                        z3="-1.19865"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6294"
                        y3="0.90086"
                        z3="0.64253"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.66586"
                        y3="-0.17813"
                        z3="1.62715"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.45315"
                        y3="-1.6634"
                        z3="1.56321"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8515"
                        y3="-2.49606"
                        z3="0.04439"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.81801"
                        y3="-2.02112"
                        z3="-0.38242"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.47415"
                        y3="-3.18135"
                        z3="-0.66172"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90647"
                        y3="-2.68908"
                        z3="1.00395"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.90994"
                        y3="2.40187"
                        z3="1.19475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.39018"
                        y3="1.77069"
                        z3="0.3922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69597"
                        y3="0.89433"
                        z3="1.78729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.91225"
                        y3="0.63234"
                        z3="-2.04077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.37225"
                        y3="1.62149"
                        z3="-1.77467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.76725"
                        y3="2.22348"
                        z3="-1.21819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.46726"
                        y3="0.24059"
                        z3="2.12476"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.10193"
                        y3="1.72938"
                        z3="0.48119"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.32724"
                        y3="1.03713"
                        z3="-2.10778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/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-1558.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=000032985-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000032985</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000229 0.000071 0.106755 0.032059</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.764295e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">713.0613674103</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-1.936819"
                                 y3="-0.229778"
                                 z3="-1.130444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.659213"
                                 y3="0.624678"
                                 z3="-0.044985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.840505"
                                 y3="-1.139568"
                                 z3="-0.130624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.418634"
                                 y3="0.107324"
                                 z3="0.584288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.548874"
                                 y3="-1.517733"
                                 z3="0.469636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.815624"
                                 y3="-2.33181"
                                 z3="-0.040968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.631275"
                                 y3="-0.509923"
                                 z3="0.225947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.444308"
                                 y3="1.469181"
                                 z3="0.878033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.409813"
                                 y3="1.312241"
                                 z3="-1.328812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.466762"
                                 y3="0.24399"
                                 z3="1.036249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.328376"
                                 y3="1.029043"
                                 z3="0.171848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.979426"
                                 y3="0.718037"
                                 z3="-1.129372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.674995"
                                 y3="-0.896987"
                                 z3="-1.198653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.629398"
                                 y3="0.900861"
                                 z3="0.64253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.665859"
                                 y3="-0.178129"
                                 z3="1.627151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.453149"
                                 y3="-1.663402"
                                 z3="1.563206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.851497"
                                 y3="-2.496061"
                                 z3="0.044391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.818012"
                                 y3="-2.021124"
                                 z3="-0.382421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.474152"
                                 y3="-3.181352"
                                 z3="-0.661718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.906467"
                                 y3="-2.68908"
                                 z3="1.003949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.909941"
                                 y3="2.401875"
                                 z3="1.194745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.390175"
                                 y3="1.770685"
                                 z3="0.392195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.695968"
                                 y3="0.894333"
                                 z3="1.78729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.91225"
                                 y3="0.632338"
                                 z3="-2.04077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.372248"
                                 y3="1.621489"
                                 z3="-1.774666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.767245"
                                 y3="2.223478"
                                 z3="-1.218193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.46726"
                                 y3="0.240585"
                                 z3="2.124758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.101929"
                                 y3="1.729378"
                                 z3="0.481191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.327241"
                                 y3="1.037131"
                                 z3="-2.107781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.799149 0.000000 3.088833 2.535271 0.000000 3.783254 1.484141 1.549217 0.000000 2.479007 3.891861 1.560030 2.554416 0.000000 4.436927 3.074489 1.542834 2.549102 2.552310 0.000000 1.418321 4.446236 2.575518 3.132307 1.498885 3.907893 0.000000 5.989739 1.476998 3.821355 2.458515 5.003393 4.236119 5.486676 0.000000 4.616317 1.477550 3.147975 2.468646 4.471800 3.910334 4.697654 2.442330 0.000000 2.280319 5.252581 3.770125 3.913981 2.665148 5.112140 1.386727 6.038781 5.524098 0.000000 2.284081 6.005144 4.708920 4.853223 3.781584 6.148281 2.291614 6.823611 5.937928 1.451164 0.000000 1.409036 5.742722 4.363492 4.759468 3.669207 5.786078 2.272067 6.771872 5.425565 2.275403 1.382629 0.000000 2.696552 2.753822 1.107666 2.177273 2.160178 2.167945 2.738281 4.192907 2.811979 4.020852 4.649177 3.995985 0.000000 3.317718 2.160811 2.192187 1.120708 2.695888 3.510622 2.697127 2.881348 2.687992 3.189467 3.987725 4.024509 2.573770 0.000000 4.537211 2.104113 2.166875 1.109129 2.835387 2.728258 3.597854 2.537260 3.392991 4.195939 5.340183 5.475418 3.079568 1.791075 0.000000 3.392979 4.184302 2.194767 2.756324 1.107374 2.857879 2.122912 5.047050 5.041306 2.823201 4.177567 4.393552 3.080254 2.931723 2.588498 0.000000 2.773842 4.698094 2.175678 3.496083 1.108846 2.673537 2.141439 5.905256 5.198557 3.331778 4.310166 4.029420 2.536213 3.753651 3.770281 1.777302 0.000000 5.135842 2.671956 2.179696 2.724532 3.509320 1.103584 4.738143 3.763405 3.489069 5.922179 6.883954 6.455325 2.553907 3.791906 2.960146 3.822816 3.724652 0.000000 4.534999 4.033682 2.202828 3.517244 2.853108 1.106190 4.191439 5.280133 4.638195 5.490616 6.441004 5.937869 2.478966 4.367967 3.780876 3.311940 2.525244 1.797247 0.000000 5.037325 3.556386 2.196479 2.869490 2.772408 1.108037 4.227249 4.435307 4.658938 5.265840 6.474597 6.327042 3.095089 3.827428 2.598297 2.632978 2.926495 1.788603 1.789881 0.000000 5.985247 2.181335 4.310567 2.803858 5.277548 5.013212 5.480856 1.120613 2.793881 5.795733 6.468971 6.551448 4.648207 2.785473 2.896746 5.288914 6.281839 4.696682 6.056432 5.192416 0.000000 6.808167 2.121482 4.619856 3.410825 5.934130 4.862757 6.441015 1.105264 2.663432 7.054303 7.757230 7.598306 4.842503 3.868166 3.569999 6.051612 6.767659 4.177265 5.842653 5.141260 1.798216 0.000000 6.442444 2.122453 3.996100 2.693111 5.056971 4.157670 5.726189 1.104777 3.396901 6.242295 7.208967 7.286898 4.609876 3.273281 2.301556 4.879282 5.933962 3.738762 5.248363 4.081273 1.800453 1.787794 0.000000 4.048119 2.131002 2.817259 2.722173 4.120931 3.576971 4.358823 3.401017 1.103051 5.366061 5.702387 4.976594 2.139812 2.986287 3.764467 4.884074 4.666163 3.257512 4.078964 4.505792 3.820367 3.654486 4.231351 0.000000 5.659364 2.119870 4.090970 3.416719 5.501527 4.588830 5.794878 2.658045 1.104853 6.625163 7.002733 6.447976 3.734928 3.726307 4.209839 6.046946 6.172780 3.938801 5.282869 5.333875 3.104856 2.398692 3.649806 1.783487 0.000000 4.443676 2.174439 3.654002 2.801531 4.712731 4.705194 4.594231 2.788488 1.120483 5.189190 5.415186 4.980475 3.306160 2.550745 3.724779 5.270120 5.543102 4.451884 5.441301 5.393563 2.675789 3.110970 3.810450 1.797049 1.802245 0.000000 3.331509 5.579968 4.234723 4.182222 3.084042 5.445244 2.206268 6.165258 6.071362 1.088514 2.275312 3.328609 4.713056 3.496034 4.183970 2.827923 3.798401 6.271792 5.916826 5.382252 5.869445 7.236532 6.206984 6.056831 7.156274 5.747888 0.000000 3.335170 6.870973 5.747419 5.754850 4.813321 7.196064 3.344211 7.561143 6.771477 2.277770 1.088369 2.208333 5.704268 4.806030 6.182167 5.098559 5.348873 7.918186 7.517592 7.476421 7.080094 8.492671 7.950496 6.613179 7.807935 6.130191 2.754988 0.000000 2.119792 6.345303 5.100713 5.534899 4.570529 6.486181 3.273525 7.413206 5.796229 3.354761 2.279644 1.086315 4.537094 4.820557 6.352765 5.387897 4.821265 7.077706 6.552867 7.138572 7.188299 8.145336 8.032275 5.255532 6.733171 5.305900 4.391861 2.789646 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H17NO</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="2.128229"
                                 y3="0.008349"
                                 z3="-1.015432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.534529"
                                 y3="-0.563828"
                                 z3="-0.03404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.658385"
                                 y3="1.122808"
                                 z3="-0.284918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.30576"
                                 y3="0.006454"
                                 z3="0.572246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.715754"
                                 y3="1.547418"
                                 z3="0.319354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.597829"
                                 y3="2.34015"
                                 z3="-0.410851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.774733"
                                 y3="0.487722"
                                 z3="0.271765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.384519"
                                 y3="-1.246959"
                                 z3="0.962138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.253183"
                                 y3="-1.434442"
                                 z3="-1.194226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.550707"
                                 y3="-0.163408"
                                 z3="1.218816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.422564"
                                 y3="-1.086029"
                                 z3="0.5156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.139042"
                                 y3="-0.955894"
                                 z3="-0.831376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.455714"
                                 y3="0.725509"
                                 z3="-1.298823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.54545"
                                 y3="-0.790478"
                                 z3="0.779162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.587597"
                                 y3="0.444652"
                                 z3="1.551387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.578594"
                                 y3="1.850712"
                                 z3="1.375516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.067185"
                                 y3="2.446634"
                                 z3="-0.226032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.594303"
                                 y3="2.009489"
                                 z3="-0.75085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.203454"
                                 y3="3.082939"
                                 z3="-1.129452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.721296"
                                 y3="2.845693"
                                 z3="0.567377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.894091"
                                 y3="-2.1380"
                                 z3="1.432562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.318155"
                                 y3="-1.590675"
                                 z3="0.480692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.655891"
                                 y3="-0.541484"
                                 z3="1.767863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.704501"
                                 y3="-0.876551"
                                 z3="-1.971675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.205301"
                                 y3="-1.779666"
                                 z3="-1.635805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.645309"
                                 y3="-2.33656"
                                 z3="-0.925609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.505304"
                                 y3="-0.00405"
                                 z3="2.294645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.159578"
                                 y3="-1.754363"
                                 z3="0.956833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.517528"
                                 y3="-1.420712"
                                 z3="-1.737341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4255638 0.4956307 0.4410299</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= 5671 NPrTT= 28269 LenC2= 5368 LenP2D= 18194.</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= 154 RedAO= T EigKep= 2.56D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29.</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">-520.249801863176</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.339204804473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089402941297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.462255679985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123050875512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.465091151122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002835471138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.489374052404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024282901282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490162188076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000788135672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490187822714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025634638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490194507397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006684684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490259686802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065179405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490259765704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490259923892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490259993605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490260001448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490260001555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490260001572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-520.490260001582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-520.490260002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.178144223306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.636955839448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.855897897055e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=73181804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91864 IEndB=       91864 NGot=   402653184 MDV=   331333241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   331333241 LenY=   331309084</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=  11935 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652736 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=73098402.</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= 11935 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 5.52D-15 1.11D-09 XBig12= 1.42D+02 5.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 4.12D+01 1.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 1.25D-01 3.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 2.55D-05 6.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 2.28D-09 5.70D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 1.02D-13 2.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 390 with 90 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 114.28 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">127.642 -14.515 108.238 1.107 1.966 106.973</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">184.051 -35.109 172.895 6.136 2.764 205.677</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">PT1134.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 00:02:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.81850 -13.98257 -9.95213 -9.94526 -9.90869 -9.90503 -9.90486 -9.90385 -9.90248 -9.89971 -9.89808 -9.87081 -1.00462 -0.82805 -0.73451 -0.72041 -0.67804 -0.62909 -0.61875 -0.60705 -0.53923 -0.53520 -0.49979 -0.48615 -0.46479 -0.42423 -0.41193 -0.40627 -0.39010 -0.38249 -0.37572 -0.36181 -0.35398 -0.35132 -0.33967 -0.33558 -0.32024 -0.31639 -0.31459 -0.31248 -0.28770 -0.28366 -0.27407 -0.24152 -0.19476 -0.15322</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.02662 0.02929 0.07260 0.07972 0.10071 0.10332 0.10994 0.11459 0.12483 0.12696 0.12911 0.13354 0.14455 0.14872 0.14994 0.15327 0.16155 0.17076 0.17841 0.18149 0.19583 0.20007 0.20639 0.21117 0.21952 0.22908 0.23671 0.24659 0.25392 0.25797 0.27999 0.28136 0.29173 0.30020 0.30943 0.31578 0.32731 0.33273 0.34239 0.34645 0.35897 0.36246 0.37236 0.37644 0.38224 0.38857 0.39921 0.41412 0.41846 0.44199 0.44361 0.46055 0.47947 0.50010 0.52428 0.53548 0.54670 0.58486 0.60286 0.63545 0.65436 0.66358 0.71635 0.75621 0.77153 0.80677 0.84104 0.85538 0.87230 0.88345 0.91168 0.93091 0.95476 0.97019 0.97539 0.99406 1.04077 1.05702 1.06948 1.10001 1.11483 1.12995 1.13397 1.14332 1.15060 1.16623 1.17744 1.21162 1.24432 1.28293 1.31266 1.37309 1.39113 1.42089 1.51566 1.74415 22.37916 22.44440 22.51903 22.56035 22.60131 22.60232 22.65635 22.67437 22.69230 22.72701 31.53785 41.51862</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.246635 -0.093949 -0.039597 -0.361089 -0.536495 -0.728602 0.373975 -0.615652 -0.622140 -0.438837 -0.261558 -0.183076 0.225563 0.208919 0.191655 0.217121 0.223204 0.253481 0.208345 0.196312 0.186731 0.219400 0.225079 0.229352 0.218678 0.189317 0.256643 0.249243 0.254609</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.246635 -0.093949 0.185966 0.039486 -0.096170 -0.070463 0.373975 0.015558 0.015207 -0.182194 -0.012315 0.071534</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">7.60534337e-02 -3.11453350e-01 3.87701815e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.27642118e+02 -1.45145825e+01 1.08237943e+02 1.10692874e+00 1.96572271e+00 1.06973187e+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">-14.8847 -0.0009 -0.0006 -0.0004 3.5920 10.6234 14.7174 26.1734 51.2925</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">12.2114 26.1579 51.2028 80.8276 120.8833 165.9394 208.3833 215.2355 233.5034 236.4576 297.7531 324.1567 344.5515 386.3196 395.2864 436.9582 499.2223 593.0285 625.7588 714.9889 721.6527 792.9452 811.6889 844.1614 863.6469 871.1822 873.4915 903.0252 913.8836 941.6201 999.6323 1031.6350 1038.0407 1044.5241 1073.7755 1089.6185 1100.6122 1130.5892 1134.9418 1138.7043 1148.0503 1206.7432 1213.8110 1241.1354 1259.8667 1277.6746 1291.4443 1317.6721 1346.9855 1361.0623 1366.7099 1381.8125 1418.0869 1440.1020 1449.0536 1460.6109 1462.2312 1467.0545 1474.6424 1476.9435 1484.9804 1485.9194 1493.1152 1589.6014 2842.8576 2848.8011 2863.3237 2967.0665 2973.6852 2987.6588 3006.1940 3014.8331 3027.0353 3036.2768 3059.5826 3073.8902 3084.5856 3088.2291 3214.9339 3230.3039 3265.9918</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">2.6287 4.4282 3.8770 2.6532 3.1675 2.4858 1.1281 1.0909 3.3880 1.1441 2.6269 2.1752 3.1625 1.9088 2.7764 2.0503 3.1783 3.1962 3.8317 1.5536 2.5682 2.3772 1.5104 2.4593 3.2323 2.3963 2.1373 1.7899 1.5547 1.7688 1.7376 1.6327 1.9064 2.0808 1.9542 1.3002 1.9525 1.5663 1.6645 1.8202 1.8619 3.1377 1.7196 1.5399 2.5084 1.3057 1.3977 1.4133 1.4417 2.2489 1.4056 1.2381 1.1413 1.1561 1.0906 1.0488 1.0713 1.0533 1.0539 1.0792 1.0535 1.0659 4.8857 6.8889 1.0593 1.0633 1.0601 1.0388 1.0597 1.0844 1.0886 1.0718 1.0726 1.0985 1.0979 1.1009 1.1002 1.0987 1.0921 1.0985 1.1082</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0002 0.0018 0.0060 0.0102 0.0273 0.0403 0.0289 0.0298 0.1088 0.0377 0.1372 0.1347 0.2212 0.1678 0.2556 0.2306 0.4667 0.6623 0.8840 0.4679 0.7880 0.8806 0.5863 1.0326 1.4205 1.0715 0.9608 0.8600 0.7650 0.9240 1.0230 1.0238 1.2103 1.3376 1.3275 0.9095 1.3935 1.1796 1.2632 1.3906 1.4459 2.6921 1.4927 1.3976 2.3458 1.2559 1.3734 1.4458 1.5412 2.4545 1.5469 1.3928 1.3522 1.4127 1.3493 1.3183 1.3496 1.3356 1.3502 1.3870 1.3688 1.3866 6.4174 10.2560 5.0440 5.0843 5.1208 5.3880 5.5211 5.7029 5.7962 5.7396 5.7907 5.9668 6.0552 6.1288 6.1678 6.1740 6.6502 6.7539 6.9647</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.3424 0.4140 0.0942 0.5720 1.1161 1.6873 0.4309 0.6713 2.1468 0.1685 5.4427 2.4603 4.5384 1.0327 2.7391 0.6356 6.7626 5.7874 0.6961 49.1155 36.9378 8.1503 44.8498 3.0689 15.5220 0.5835 2.7934 1.9108 1.1501 6.6297 20.3103 29.7508 34.8046 9.5706 9.2009 5.6368 10.4467 23.7944 8.7908 5.6942 2.3546 1.0409 0.9038 6.8359 8.0637 1.6011 4.8255 0.4443 0.8548 0.8517 3.5817 23.3506 2.7827 1.2968 6.4151 13.8032 17.8134 1.6962 18.6842 21.8478 13.2855 10.3338 15.4293 16.9127 76.1077 49.5645 217.1135 22.4406 42.4723 6.5848 30.3320 48.4462 39.8843 15.5812 58.7145 38.2538 48.2927 15.9614 6.0065 0.7792 0.8454</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17NO/c1-9(8-11(2)3)7-10-5-4-6-12-10/h4-6,9H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,9,11,10,12,5,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,10.3/rA:29ONCCCCC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s1s5;s2;s2;s7;s10;s1s11;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
