<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=1,4-dioxane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(conver=7)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">int=(acc2e=11,grid=ultrafine)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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               <formula concise="C35H50CuN3O"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C27H36N2.C5H8N.C3H6O.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3-4-5-6;1-3(2)4;/h9-16,18-21H,1-8H3;1-4H2;1-2H3;/rC32H44CuN3.C3H6O/c1-22(2)26-14-12-15-27(23(3)4)30(26)35-20-21-36(32(35)33-18-10-9-11-19-34)31-28(24(5)6)16-13-17-29(31)25(7)8;1-3(2)4/h12-17,20-25H,9-11,18H2,1-8H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,89,90;79,80,78,69;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);;(1,2);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;1.3,5.2,6.1;3.3,4.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHHHHHHHC2N1/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s77;s77;s79;s79;s79;s80;s80;s80;s77;s89;/rC:2.2145,-1.0382,4.3247;3.4853,.8671,6.1808;4.5487,-.9902,6.1631;3.3408,-3.1608,7.6566;3.3154,-2.0938,7.8809;3.4649,-.3744,5.632;4.5673,1.0256,7.0344;4.7509,1.9451,7.561;5.237,-.1503,7.0263;6.1264,-.4657,7.5421;4.935,-2.3391,5.8331;4.3765,-3.3932,6.5677;3.6821,-3.89,8.9621;2.9571,-3.6322,9.7379;4.6757,-3.6157,9.3239;3.6576,-4.975,8.8404;4.7525,-4.6888,6.2122;4.3352,-5.5323,6.7467;5.6345,-4.9137,5.165;5.9025,-5.9281,4.8956;6.1564,-3.8489,4.4444;6.8188,-4.044,3.6112;5.8165,-2.534,4.761;6.3241,-1.3776,3.9131;6.1062,-.4476,4.4399;5.5705,-1.3332,2.5744;5.7553,-2.2353,1.9876;5.8872,-.4698,1.9838;4.4918,-1.2684,2.7286;7.8416,-1.4248,3.6956;8.1416,-2.2923,3.104;8.3796,-1.4649,4.6456;8.1716,-.5332,3.1568;2.5046,1.8777,5.8764;2.652,2.6187,4.6967;1.6639,3.5622,4.4062;1.7412,4.1519,3.5015;.5841,3.7496,5.2555;-.1777,4.4797,5.0101;.4623,2.996,6.4162;-.4034,3.137,7.047;1.4183,2.0388,6.7513;1.2361,1.1399,7.9654;2.2186,.7692,8.2622;.6429,1.8668,9.1772;1.2127,2.7645,9.4277;.6544,1.2065,10.0474;-.3952,2.1599,9.0091;.3773,-.0796,7.5876;-.631,.2329,7.3075;.2981,-.7678,8.4325;.8099,-.6244,6.7469;3.8153,2.4152,3.7379;4.462,1.6375,4.1441;4.6621,3.6883,3.6012;4.0876,4.5076,3.1629;5.5232,3.5036,2.9542;5.0341,4.0233,4.5722;3.321,1.9235,2.37;2.7314,1.0096,2.4709;4.1643,1.7063,1.7111;2.6961,2.6722,1.8775;1.9454,-3.5566,7.1483;1.6921,-3.0181,6.2325;1.1827,-3.3331,7.8978;1.8994,-4.6246,6.9232;.8281,-1.5925,2.7967;.7358,-2.2973,3.627;2.0031,-3.7512,1.8876;1.8228,-1.336,2.4222;-.2667,-.5555,2.6418;.0621,.2167,1.9393;-1.1436,-1.0266,2.1775;-.7299,.1148,3.942;-1.0016,-.6551,4.6681;.0885,.6905,4.382;-1.9348,1.0493,3.7178;.9329,-3.1426,1.5724;-.3919,-3.8574,1.8814;.9005,-2.4333,.2087;-1.6598,1.8676,3.0467;-2.7552,.5045,3.2422;-1.2713,-3.2126,1.799;-.3515,-4.287,2.884;-.5151,-4.6836,1.1719;.0323,-1.7817,.077;1.8127,-1.8485,.0749;.8761,-3.195,-.5792;-2.4324,1.6247,4.9598;-2.7938,2.0607,5.9629;/R:/0/N:13,63,26,30,45,49,55,59,74,71,77,19,38,17,21,40,36,67,89,9,7,4,24,43,53,12,23,42,35,11,34,6,1,90,3,2;79,80,78,69/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(35,36);(1,2)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.3,21.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,34.1;3.3,4.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/aplic/Gaussian/g16b01_iqtc06/g16/l1.exe "/scratch/3220355.1.iqtc06.q/Gau-24119.inp" -scrdir="/scratch/3220355.1.iqtc06.q/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp/gen scrf=(smd,solvent=1,4-dioxane) nosymm scf=(conver=7) empi</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=7,38=5,53=31,87=11/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,87=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="90">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="90">63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 16 1 12 1 1 12 1 1 12 12 12 12 1 1 1 1 1 1 1 1 12 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="90">62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="90">3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 0 0 0 1 1 1 1 1 1 1 1 0 2</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="90">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /aplic/Gaussian/g16b01_iqtc06/g16/l101.exe)</scalar>
                  </list>
               </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="11">PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 2363 RedAO= T EigKep= 1.06D-06 NBF= 2363</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 2330 1.00D-06 EigRej= 9.68D-07 NBFU= 2330</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="50">5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 68 70 72 73 75 76 81 82 83 84 85 86 87 88</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">3.4061341000e+01 5.1235746000e+00 1.1646626000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">6.0251978000e-03 4.5021094000e-02 2.0189726000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2723041000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0307241000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4070000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5774129632e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0570000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="35">4 6 7 9 11 12 13 17 19 21 23 24 26 30 34 35 36 38 40 42 43 45 49 53 55 59 63 67 71 74 77 78 79 80 89</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">6.2067138508e+00 2.5764896527e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.1440263448e-01 2.3744968655e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.7696339419e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2972831358e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5164440028e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.8475401370e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.8887547253e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.6445822433e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0056823671e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4955789874e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0970000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.1800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.0985336424e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.6100000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
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                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">2 3 90</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">8.9791477428e+00 3.6863002370e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.0623896148e-01 2.4338217176e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.4660076805e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3647133771e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3647653675e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.8441605847e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.1642204972e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.5843153697e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4260826011e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4428771672e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6540000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.6900000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2829642058e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0930000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
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                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">69</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.2260860728e+01 4.9987076005e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">3.9768730901e-01 2.4627849430e-01</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1703108158e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.6474740994e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8504536357e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.0288026270e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.2935117943e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.4794207502e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.7478421270e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4446069663e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.1112745706e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.3140000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4500000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4696477366e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4280000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
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                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">8</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="8">3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="8">2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">-2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.3741372006e+01 2.2431246833e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-2.2736061821e-01 7.1761210873e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.9370549079e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0836699534e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8806178058e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01</array>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
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                           <array dataType="xsd:double" dictRef="x:exponent" size="3">3.7596171210e+01 5.1240690810e+00 2.0119996085e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">-2.8991094530e-02 5.4919083831e-01 9.3793330488e-01</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.3860686002e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.7110000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.9540000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
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                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.4015997020e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
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                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5362061236e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">3.9427042447e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.8420862520e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.3091146816e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.5000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.9360000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2090000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2450000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">90</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">90</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">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1407654395</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">1,4-Dioxane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.209900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.023222</scalar>
                  </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="Cu"
                                 id="a1"
                                 x3="2.214529"
                                 y3="-1.038242"
                                 z3="4.324661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.485293"
                                 y3="0.867129"
                                 z3="6.180793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.54869"
                                 y3="-0.990244"
                                 z3="6.163142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.340796"
                                 y3="-3.160751"
                                 z3="7.656576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="3.315373"
                                 y3="-2.093813"
                                 z3="7.880897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.464913"
                                 y3="-0.374423"
                                 z3="5.632038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.567257"
                                 y3="1.025613"
                                 z3="7.034393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.750933"
                                 y3="1.945131"
                                 z3="7.561051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.236996"
                                 y3="-0.150287"
                                 z3="7.026277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="6.12635"
                                 y3="-0.465713"
                                 z3="7.542138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.934959"
                                 y3="-2.339141"
                                 z3="5.833057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.376471"
                                 y3="-3.393196"
                                 z3="6.567671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.682125"
                                 y3="-3.890033"
                                 z3="8.962148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.95706"
                                 y3="-3.632196"
                                 z3="9.737914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.67574"
                                 y3="-3.615738"
                                 z3="9.323873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.657647"
                                 y3="-4.974958"
                                 z3="8.840373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.752514"
                                 y3="-4.688779"
                                 z3="6.212235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.335217"
                                 y3="-5.532343"
                                 z3="6.74672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.634471"
                                 y3="-4.913675"
                                 z3="5.164984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.902544"
                                 y3="-5.928098"
                                 z3="4.895642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.156427"
                                 y3="-3.848881"
                                 z3="4.444386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.818777"
                                 y3="-4.044023"
                                 z3="3.611162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.816463"
                                 y3="-2.533972"
                                 z3="4.761004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.3241"
                                 y3="-1.377638"
                                 z3="3.913088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.106153"
                                 y3="-0.447548"
                                 z3="4.439906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.57046"
                                 y3="-1.333219"
                                 z3="2.574399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.755318"
                                 y3="-2.2353"
                                 z3="1.987558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.887208"
                                 y3="-0.469835"
                                 z3="1.983814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.491842"
                                 y3="-1.268416"
                                 z3="2.728556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.841592"
                                 y3="-1.424835"
                                 z3="3.695573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.141644"
                                 y3="-2.292274"
                                 z3="3.10402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.379647"
                                 y3="-1.464911"
                                 z3="4.645594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.171557"
                                 y3="-0.533239"
                                 z3="3.156802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.504649"
                                 y3="1.877666"
                                 z3="5.876401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.652022"
                                 y3="2.618704"
                                 z3="4.696714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.663907"
                                 y3="3.562233"
                                 z3="4.406168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.741218"
                                 y3="4.15188"
                                 z3="3.501521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.58411"
                                 y3="3.74956"
                                 z3="5.255491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.177725"
                                 y3="4.479665"
                                 z3="5.010125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="0.462289"
                                 y3="2.995957"
                                 z3="6.416152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.403438"
                                 y3="3.137038"
                                 z3="7.0470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.418334"
                                 y3="2.038811"
                                 z3="6.751327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.236137"
                                 y3="1.13989"
                                 z3="7.965373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.2186"
                                 y3="0.769252"
                                 z3="8.262163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.642859"
                                 y3="1.866847"
                                 z3="9.177192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.212724"
                                 y3="2.764477"
                                 z3="9.427689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.654391"
                                 y3="1.206521"
                                 z3="10.047443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.395157"
                                 y3="2.159918"
                                 z3="9.009106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="0.377321"
                                 y3="-0.079631"
                                 z3="7.587571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.6310"
                                 y3="0.23285"
                                 z3="7.307498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.298085"
                                 y3="-0.767822"
                                 z3="8.432543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.809932"
                                 y3="-0.624436"
                                 z3="6.746925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="3.81532"
                                 y3="2.415194"
                                 z3="3.737943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.462037"
                                 y3="1.637517"
                                 z3="4.144102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="4.662137"
                                 y3="3.688271"
                                 z3="3.601147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.087548"
                                 y3="4.507578"
                                 z3="3.162921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.523234"
                                 y3="3.503587"
                                 z3="2.954202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.034075"
                                 y3="4.023301"
                                 z3="4.572194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="3.321001"
                                 y3="1.923515"
                                 z3="2.369957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="2.731438"
                                 y3="1.009635"
                                 z3="2.470934">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="4.164336"
                                 y3="1.706282"
                                 z3="1.711111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.696135"
                                 y3="2.672228"
                                 z3="1.877515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="1.945396"
                                 y3="-3.556631"
                                 z3="7.148339">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.692046"
                                 y3="-3.018096"
                                 z3="6.2325">
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                           </atom>
                           <atom elementType="H"
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                                 y3="-3.333087"
                                 z3="7.897758">
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                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="1.899431"
                                 y3="-4.624559"
                                 z3="6.923223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a67"
                                 x3="0.828108"
                                 y3="-1.592513"
                                 z3="2.796673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="0.735824"
                                 y3="-2.297283"
                                 z3="3.626979">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a69"
                                 x3="2.003137"
                                 y3="-3.751179"
                                 z3="1.887632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.822786"
                                 y3="-1.335964"
                                 z3="2.422242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="-0.266739"
                                 y3="-0.555517"
                                 z3="2.641849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="0.06207"
                                 y3="0.216649"
                                 z3="1.939271">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="-1.143638"
                                 y3="-1.026572"
                                 z3="2.177514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.729921"
                                 y3="0.114804"
                                 z3="3.94203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.001583"
                                 y3="-0.655121"
                                 z3="4.668093">
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                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.088493"
                                 y3="0.690529"
                                 z3="4.382005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a77"
                                 x3="-1.934837"
                                 y3="1.049343"
                                 z3="3.717768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a78"
                                 x3="0.93286"
                                 y3="-3.142602"
                                 z3="1.572365">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a79"
                                 x3="-0.391876"
                                 y3="-3.857389"
                                 z3="1.881371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a80"
                                 x3="0.90051"
                                 y3="-2.433313"
                                 z3="0.208666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a81"
                                 x3="-1.659778"
                                 y3="1.867568"
                                 z3="3.046658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a82"
                                 x3="-2.755162"
                                 y3="0.504465"
                                 z3="3.242189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a83"
                                 x3="-1.271289"
                                 y3="-3.212643"
                                 z3="1.798962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a84"
                                 x3="-0.351554"
                                 y3="-4.286976"
                                 z3="2.884035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a85"
                                 x3="-0.515149"
                                 y3="-4.683601"
                                 z3="1.171871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a86"
                                 x3="0.032275"
                                 y3="-1.781704"
                                 z3="0.076957">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a87"
                                 x3="1.812698"
                                 y3="-1.848554"
                                 z3="0.074915">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a88"
                                 x3="0.876081"
                                 y3="-3.195027"
                                 z3="-0.579161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a89"
                                 x3="-2.432398"
                                 y3="1.624731"
                                 z3="4.959759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a90"
                                 x3="-2.793787"
                                 y3="2.060745"
                                 z3="5.962873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a67" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a63" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a67 a71" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a69 a78" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a77 a89" order="S"/>
                           <bond atomRefs2="a77 a81" order="S"/>
                           <bond atomRefs2="a77 a82" order="S"/>
                           <bond atomRefs2="a78 a80" order="S"/>
                           <bond atomRefs2="a78 a79" order="S"/>
                           <bond atomRefs2="a79 a83" order="S"/>
                           <bond atomRefs2="a79 a85" order="S"/>
                           <bond atomRefs2="a79 a84" order="S"/>
                           <bond atomRefs2="a80 a88" order="S"/>
                           <bond atomRefs2="a80 a87" order="S"/>
                           <bond atomRefs2="a80 a86" order="S"/>
                           <bond atomRefs2="a89 a90" order="S"/>
                        </bondArray>
                        <formula concise="C35H50CuN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">541.9399999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C27H36N2.C5H8N.C3H6O.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3-4-5-6;1-3(2)4;/h9-16,18-21H,1-8H3;1-4H2;1-2H3;/rC32H44CuN3.C3H6O/c1-22(2)26-14-12-15-27(23(3)4)30(26)35-20-21-36(32(35)33-18-10-9-11-19-34)31-28(24(5)6)16-13-17-29(31)25(7)8;1-3(2)4/h12-17,20-25H,9-11,18H2,1-8H3;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;67,71,74,77,89,90;79,80,78,69;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);;(1,2);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;1.3,5.2,6.1;3.3,4.1;/rA:90nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHCHO1HCHHCHHCC3CCHHHHHHHHC2N1/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;s1;s67;;s67;s67;s71;s71;s71;s74;s74;s74;s69;s78;s78;s77;s77;s79;s79;s79;s80;s80;s80;s77;s89;/rC:2.2145,-1.0382,4.3247;3.4853,.8671,6.1808;4.5487,-.9902,6.1631;3.3408,-3.1608,7.6566;3.3154,-2.0938,7.8809;3.4649,-.3744,5.632;4.5673,1.0256,7.0344;4.7509,1.9451,7.5611;5.237,-.1503,7.0263;6.1264,-.4657,7.5421;4.935,-2.3391,5.8331;4.3765,-3.3932,6.5677;3.6821,-3.89,8.9621;2.9571,-3.6322,9.7379;4.6757,-3.6157,9.3239;3.6576,-4.975,8.8404;4.7525,-4.6888,6.2122;4.3352,-5.5323,6.7467;5.6345,-4.9137,5.165;5.9025,-5.9281,4.8956;6.1564,-3.8489,4.4444;6.8188,-4.044,3.6112;5.8165,-2.534,4.761;6.3241,-1.3776,3.9131;6.1062,-.4475,4.4399;5.5705,-1.3332,2.5744;5.7553,-2.2353,1.9876;5.8872,-.4698,1.9838;4.4918,-1.2684,2.7286;7.8416,-1.4248,3.6956;8.1416,-2.2923,3.104;8.3796,-1.4649,4.6456;8.1716,-.5332,3.1568;2.5046,1.8777,5.8764;2.652,2.6187,4.6967;1.6639,3.5622,4.4062;1.7412,4.1519,3.5015;.5841,3.7496,5.2555;-.1777,4.4797,5.0101;.4623,2.996,6.4162;-.4034,3.137,7.047;1.4183,2.0388,6.7513;1.2361,1.1399,7.9654;2.2186,.7693,8.2622;.6429,1.8668,9.1772;1.2127,2.7645,9.4277;.6544,1.2065,10.0474;-.3952,2.1599,9.0091;.3773,-.0796,7.5876;-.631,.2329,7.3075;.2981,-.7678,8.4325;.8099,-.6244,6.7469;3.8153,2.4152,3.7379;4.462,1.6375,4.1441;4.6621,3.6883,3.6011;4.0875,4.5076,3.1629;5.5232,3.5036,2.9542;5.0341,4.0233,4.5722;3.321,1.9235,2.37;2.7314,1.0096,2.4709;4.1643,1.7063,1.7111;2.6961,2.6722,1.8775;1.9454,-3.5566,7.1483;1.692,-3.0181,6.2325;1.1827,-3.3331,7.8978;1.8994,-4.6246,6.9232;.8281,-1.5925,2.7967;.7358,-2.2973,3.627;2.0031,-3.7512,1.8876;1.8228,-1.336,2.4222;-.2667,-.5555,2.6418;.0621,.2166,1.9393;-1.1436,-1.0266,2.1775;-.7299,.1148,3.942;-1.0016,-.6551,4.6681;.0885,.6905,4.382;-1.9348,1.0493,3.7178;.9329,-3.1426,1.5724;-.3919,-3.8574,1.8814;.9005,-2.4333,.2087;-1.6598,1.8676,3.0467;-2.7552,.5045,3.2422;-1.2713,-3.2126,1.799;-.3516,-4.287,2.884;-.5151,-4.6836,1.1719;.0323,-1.7817,.077;1.8127,-1.8486,.0749;.8761,-3.195,-.5792;-2.4324,1.6247,4.9598;-2.7938,2.0607,5.9629;/R:/0/N:13,63,26,30,45,49,55,59,74,71,77,19,38,17,21,40,36,67,89,9,7,4,24,43,53,12,23,42,35,11,34,6,1,90,3,2;79,80,78,69/E:(1,2,3,4,5,6,7,8)(12,13)(14,15,16,17)(20,21)(22,23,24,25)(26,27,28,29)(30,31)(35,36);(1,2)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.3,21.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,34.1;3.3,4.1</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1025224 0.0751919 0.0673495</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11.</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= 2528 2501 2506 2519 2528 MxSgAt= 90 MxSgA2= 90.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3242.19510859997</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3241.70726028709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.487848312880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3243.65437322148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.947112934393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.55354583175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.899172610269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.61164086790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058095036147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.62763272078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015991852883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63018568243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002552961652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63065781687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472134430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63069277890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034962030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070085301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008074117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070161841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000765402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070180572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070183970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070169509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000144611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070159571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070163283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070163820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070165451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070165875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070165374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070165284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3244.63070164484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</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">-3244.63070164</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.233055114366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.931732871121e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.002913225409e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=   402653184 LenX=   388411167 LenY=   381316935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-07 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT920165.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul 31 09:00:05 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="154">-19.00511 -14.39565 -14.39462 -14.31107 -10.23792 -10.22746 -10.22746 -10.22647 -10.22191 -10.21226 -10.20959 -10.19863 -10.19646 -10.19505 -10.19052 -10.19013 -10.18761 -10.18589 -10.18383 -10.18271 -10.18239 -10.18039 -10.17669 -10.17653 -10.17608 -10.17353 -10.17295 -10.16515 -10.16280 -10.16267 -10.16145 -10.16046 -10.16040 -10.15950 -10.15811 -10.15456 -10.13865 -10.12540 -10.12514 -4.27800 -2.77460 -2.77004 -2.76813 -1.06148 -0.95766 -0.92848 -0.91090 -0.88090 -0.86280 -0.82468 -0.82045 -0.81232 -0.79957 -0.79345 -0.78997 -0.76067 -0.74693 -0.73893 -0.73478 -0.72986 -0.70725 -0.69035 -0.68771 -0.68524 -0.68378 -0.66760 -0.65731 -0.64923 -0.64763 -0.64162 -0.63805 -0.60779 -0.60082 -0.58994 -0.58586 -0.58257 -0.55776 -0.55044 -0.54603 -0.52282 -0.51627 -0.50759 -0.49950 -0.49496 -0.48911 -0.47996 -0.47460 -0.46870 -0.46174 -0.45722 -0.45186 -0.44856 -0.44711 -0.44380 -0.44290 -0.43988 -0.43859 -0.43537 -0.43266 -0.43002 -0.42353 -0.41988 -0.41368 -0.41005 -0.40604 -0.40095 -0.39634 -0.39428 -0.39324 -0.39041 -0.38998 -0.38823 -0.38530 -0.38262 -0.38104 -0.37978 -0.37730 -0.37075 -0.36669 -0.36419 -0.35986 -0.35508 -0.35283 -0.35266 -0.34993 -0.34805 -0.34742 -0.34528 -0.34156 -0.33766 -0.33736 -0.33558 -0.33301 -0.32976 -0.32834 -0.32701 -0.32577 -0.32525 -0.32279 -0.32158 -0.30716 -0.28112 -0.27559 -0.26859 -0.26303 -0.26030 -0.26007 -0.25845 -0.25388 -0.24803 -0.24391 -0.23109 -0.17378 -0.16479</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="2171">-0.03070 -0.02656 -0.02457 -0.01793 -0.01507 -0.00512 0.00088 0.00285 0.00678 0.00942 0.01541 0.01829 0.02016 0.02238 0.02416 0.02483 0.02727 0.03328 0.03349 0.03872 0.03969 0.04141 0.04303 0.04547 0.04727 0.04988 0.05091 0.05735 0.06004 0.06205 0.06409 0.06730 0.06816 0.06947 0.07368 0.07598 0.07915 0.08122 0.08200 0.08489 0.08724 0.08878 0.09008 0.09135 0.09213 0.09371 0.09574 0.09798 0.10348 0.10626 0.10822 0.10994 0.11023 0.11411 0.11542 0.11599 0.11961 0.11997 0.12112 0.12245 0.12509 0.12654 0.12771 0.13056 0.13265 0.13456 0.13499 0.13832 0.14114 0.14240 0.14269 0.14469 0.14892 0.14977 0.15272 0.15419 0.15513 0.15703 0.15870 0.16185 0.16280 0.16444 0.16876 0.17159 0.17331 0.17476 0.17578 0.17716 0.17843 0.18090 0.18192 0.18626 0.18828 0.18897 0.19001 0.19287 0.19385 0.19582 0.19694 0.19892 0.19949 0.20016 0.20233 0.20348 0.20494 0.20653 0.20888 0.20924 0.21222 0.21318 0.21354 0.21513 0.21652 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0.38800 0.38894 0.39038 0.39172 0.39343 0.39461 0.39737 0.39765 0.39874 0.40089 0.40275 0.40552 0.40662 0.40730 0.40859 0.41045 0.41281 0.41298 0.41490 0.41569 0.41647 0.41872 0.42088 0.42302 0.42424 0.42516 0.42618 0.42726 0.42774 0.43119 0.43272 0.43497 0.43688 0.43759 0.43860 0.44129 0.44311 0.44342 0.44513 0.44718 0.44884 0.45140 0.45171 0.45288 0.45566 0.45638 0.45811 0.45846 0.46107 0.46246 0.46382 0.46433 0.46763 0.46915 0.47035 0.47116 0.47303 0.47535 0.47859 0.48067 0.48178 0.48211 0.48354 0.48460 0.48719 0.48866 0.48952 0.49259 0.49317 0.49390 0.49631 0.49775 0.49993 0.50107 0.50285 0.50325 0.50711 0.50863 0.50974 0.51059 0.51211 0.51343 0.51522 0.51606 0.51688 0.51880 0.51989 0.52178 0.52349 0.52471 0.52521 0.52722 0.52868 0.52948 0.53255 0.53414 0.53442 0.53704 0.53909 0.54081 0.54190 0.54290 0.54438 0.54582 0.54674 0.54840 0.54944 0.55213 0.55319 0.55455 0.55637 0.55774 0.55992 0.56122 0.56253 0.56399 0.56600 0.56795 0.56873 0.57041 0.57165 0.57389 0.57615 0.57731 0.57828 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0.99595 0.99994 1.00048 1.00269 1.00764 1.01056 1.01202 1.01328 1.01716 1.01916 1.02157 1.02217 1.02541 1.02910 1.03023 1.03403 1.03441 1.03598 1.03869 1.04282 1.04588 1.04672 1.04902 1.05150 1.05442 1.05583 1.06041 1.06198 1.06244 1.06542 1.06743 1.06795 1.07195 1.07332 1.07400 1.07850 1.08064 1.08354 1.08510 1.08727 1.08745 1.09078 1.09510 1.09673 1.09884 1.10097 1.10487 1.10890 1.11031 1.11418 1.11490 1.11841 1.12083 1.12211 1.12353 1.12554 1.12772 1.13092 1.13540 1.13699 1.14115 1.14226 1.14277 1.15227 1.15246 1.15588 1.15775 1.15926 1.16518 1.16714 1.16878 1.17035 1.17409 1.17558 1.17716 1.18283 1.18392 1.18825 1.18989 1.19070 1.19227 1.19603 1.19815 1.19927 1.20163 1.20575 1.21156 1.21266 1.21443 1.21739 1.21845 1.21969 1.22253 1.22715 1.23058 1.23431 1.23446 1.23691 1.23858 1.24121 1.24313 1.24728 1.24888 1.24993 1.25387 1.25770 1.25910 1.26290 1.26411 1.26738 1.26973 1.27068 1.27360 1.27503 1.27986 1.28084 1.28123 1.28477 1.28869 1.29312 1.29421 1.29703 1.29928 1.30119 1.30412 1.30886 1.30950 1.31185 1.31374 1.31454 1.31687 1.32032 1.32105 1.32181 1.32385 1.32765 1.32966 1.33076 1.33260 1.33588 1.33928 1.34010 1.34341 1.34399 1.34745 1.34805 1.35498 1.35711 1.35908 1.35951 1.36182 1.36452 1.36468 1.36810 1.36965 1.37319 1.37548 1.37808 1.37905 1.38130 1.38507 1.38594 1.38740 1.39042 1.39419 1.39632 1.39719 1.40089 1.40543 1.40680 1.40803 1.40965 1.41153 1.41721 1.41817 1.41935 1.42076 1.42468 1.42763 1.42891 1.43035 1.43352 1.43610 1.43734 1.43955 1.44012 1.44349 1.44915 1.44998 1.45052 1.45183 1.45401 1.45622 1.45904 1.45977 1.46230 1.46539 1.47003 1.47114 1.47324 1.47740 1.48009 1.48196 1.48378 1.48544 1.48652 1.48889 1.49076 1.49537 1.49688 1.49856 1.50161 1.50239 1.50327 1.50627 1.51306 1.51544 1.51616 1.51731 1.52022 1.52174 1.52242 1.52770 1.52868 1.53183 1.53407 1.53695 1.53749 1.53868 1.54315 1.54648 1.54901 1.55087 1.55278 1.55535 1.55753 1.55914 1.56147 1.56458 1.56651 1.57046 1.57227 1.57656 1.57912 1.58043 1.58457 1.58570 1.58853 1.59151 1.59360 1.59620 1.59989 1.60163 1.60632 1.60717 1.60793 1.61278 1.61585 1.61879 1.62200 1.62508 1.62709 1.62830 1.62881 1.63238 1.63578 1.63784 1.63998 1.64339 1.64463 1.64792 1.65213 1.65572 1.65816 1.65992 1.66314 1.66720 1.66868 1.67119 1.67544 1.67628 1.68089 1.68385 1.68507 1.68811 1.69082 1.69293 1.69384 1.69596 1.69846 1.70111 1.70406 1.70596 1.70813 1.71217 1.71482 1.71587 1.71845 1.72127 1.72439 1.72684 1.72894 1.73468 1.73744 1.74000 1.74181 1.74570 1.74668 1.75106 1.75288 1.75536 1.75844 1.76169 1.76446 1.76670 1.76777 1.76986 1.77317 1.77548 1.77734 1.78104 1.78537 1.78822 1.79251 1.79363 1.79773 1.79904 1.80157 1.80256 1.80426 1.80692 1.81049 1.81383 1.81859 1.81993 1.82330 1.82467 1.82628 1.83082 1.83165 1.83918 1.84233 1.84349 1.84536 1.84881 1.85040 1.85220 1.85787 1.86024 1.86164 1.86455 1.86985 1.87177 1.87210 1.87510 1.87883 1.88007 1.88458 1.88767 1.89329 1.89469 1.89808 1.90099 1.90564 1.90743 1.91247 1.91466 1.91796 1.92417 1.92643 1.92886 1.92996 1.93575 1.93786 1.93870 1.94134 1.94254 1.94875 1.95298 1.95589 1.96200 1.96340 1.97106 1.97450 1.97580 1.97997 1.98699 1.99057 1.99488 1.99631 2.00150 2.00989 2.01385 2.01495 2.02013 2.02458 2.03206 2.03547 2.03641 2.04085 2.04468 2.04601 2.04720 2.05218 2.06421 2.06679 2.06800 2.07094 2.07383 2.07846 2.08209 2.08702 2.09188 2.09811 2.09889 2.10231 2.10785 2.11323 2.11668 2.12043 2.12722 2.12956 2.13422 2.13471 2.14092 2.14427 2.14808 2.15276 2.15607 2.15630 2.15922 2.16499 2.16574 2.17549 2.17603 2.18092 2.19188 2.19342 2.19780 2.19963 2.20356 2.21034 2.21530 2.21857 2.22190 2.22911 2.23399 2.23848 2.24556 2.25457 2.25860 2.25981 2.26638 2.26734 2.27540 2.27858 2.28484 2.28687 2.29239 2.29651 2.30486 2.31043 2.31145 2.31718 2.31926 2.32632 2.32805 2.33214 2.33722 2.33836 2.34480 2.34688 2.34920 2.35400 2.35524 2.36107 2.36830 2.37560 2.38069 2.38756 2.39054 2.39415 2.39839 2.40108 2.40684 2.41172 2.41279 2.41657 2.41874 2.42469 2.43307 2.43609 2.44072 2.44561 2.45373 2.45464 2.46181 2.46523 2.47128 2.47279 2.47997 2.48556 2.48710 2.49109 2.49742 2.50794 2.51502 2.51619 2.52097 2.52890 2.54156 2.54380 2.55913 2.56430 2.57665 2.57753 2.58294 2.59334 2.60556 2.61379 2.61612 2.61900 2.62499 2.62989 2.63306 2.63844 2.64376 2.64551 2.65270 2.66310 2.66396 2.67487 2.67627 2.67833 2.68527 2.68737 2.69124 2.69355 2.70319 2.71075 2.71682 2.71987 2.72486 2.73209 2.74121 2.74678 2.75259 2.75570 2.75657 2.76325 2.76404 2.77323 2.77650 2.78111 2.78541 2.78707 2.79130 2.79555 2.80203 2.80922 2.81540 2.81993 2.82228 2.82271 2.83011 2.83162 2.83826 2.84191 2.84502 2.84612 2.84951 2.85277 2.85724 2.85830 2.86298 2.86497 2.86797 2.87193 2.87350 2.87763 2.88133 2.88271 2.88716 2.88907 2.89276 2.89506 2.90076 2.90310 2.90588 2.90890 2.91085 2.91507 2.91632 2.91852 2.92495 2.92619 2.92853 2.93255 2.93544 2.94014 2.94429 2.94815 2.95037 2.95392 2.95484 2.96108 2.96330 2.96559 2.96757 2.96979 2.97174 2.97615 2.97864 2.98412 2.98802 2.99145 2.99545 2.99673 2.99987 3.00463 3.00542 3.00585 3.01429 3.01671 3.01782 3.02175 3.02838 3.03018 3.03260 3.03493 3.03882 3.04079 3.04216 3.04729 3.05183 3.05453 3.05882 3.06013 3.06430 3.06841 3.06939 3.07201 3.07995 3.08133 3.08858 3.09014 3.09266 3.09379 3.09856 3.10377 3.10755 3.10936 3.11133 3.11339 3.11968 3.12244 3.12604 3.12852 3.13121 3.13302 3.13582 3.13924 3.14133 3.14285 3.14538 3.14852 3.15039 3.15222 3.15423 3.15571 3.15982 3.16092 3.16400 3.16535 3.16703 3.16958 3.17155 3.17335 3.17835 3.18049 3.18381 3.18529 3.18596 3.18679 3.19245 3.19376 3.19935 3.20010 3.20495 3.20654 3.20741 3.20957 3.21375 3.21937 3.21997 3.22443 3.22672 3.22790 3.23070 3.23304 3.23596 3.23745 3.23908 3.24311 3.24595 3.24678 3.24833 3.25052 3.25343 3.25630 3.25943 3.26366 3.26599 3.26953 3.27194 3.27654 3.27738 3.28035 3.28133 3.28288 3.28633 3.29103 3.29487 3.29513 3.29888 3.30230 3.30472 3.30787 3.31055 3.31400 3.31523 3.31991 3.32166 3.32778 3.32916 3.33177 3.33332 3.33630 3.33896 3.34165 3.34388 3.34566 3.34900 3.35300 3.35473 3.35780 3.35947 3.36194 3.36509 3.36613 3.36696 3.37217 3.37404 3.37706 3.38202 3.38405 3.38761 3.38827 3.38928 3.39223 3.39573 3.39728 3.40337 3.40613 3.40951 3.40993 3.41303 3.41656 3.41816 3.42013 3.42161 3.42728 3.42927 3.43267 3.43416 3.43452 3.43797 3.44071 3.44198 3.44402 3.44698 3.44820 3.45133 3.45467 3.45640 3.46071 3.46284 3.46488 3.46694 3.47101 3.47423 3.47651 3.47912 3.47963 3.48416 3.48529 3.48964 3.49262 3.49649 3.49871 3.50072 3.50291 3.50539 3.50840 3.50962 3.51047 3.51457 3.51749 3.52076 3.52419 3.52638 3.52799 3.52932 3.53114 3.53536 3.53734 3.53919 3.54260 3.54355 3.54623 3.54848 3.55029 3.55300 3.55620 3.55787 3.56142 3.56348 3.56627 3.56814 3.57134 3.57256 3.57320 3.57580 3.57784 3.58210 3.58234 3.58538 3.58778 3.59048 3.59169 3.59665 3.59811 3.59925 3.60030 3.60393 3.60492 3.60682 3.60990 3.61336 3.61624 3.61817 3.62231 3.62320 3.62917 3.62982 3.63444 3.63773 3.63865 3.64121 3.64584 3.64627 3.65024 3.65428 3.65570 3.65762 3.66213 3.66283 3.66605 3.66949 3.67007 3.67346 3.67520 3.67840 3.68123 3.68139 3.68415 3.68726 3.68858 3.69153 3.69755 3.69931 3.69993 3.70309 3.70667 3.70747 3.71024 3.71373 3.71525 3.71686 3.72298 3.72499 3.72747 3.72898 3.73398 3.74045 3.74266 3.74420 3.74740 3.74954 3.75499 3.76012 3.76108 3.76758 3.76868 3.77195 3.77376 3.78169 3.78423 3.78681 3.79324 3.79517 3.79896 3.80435 3.80589 3.80712 3.81093 3.81189 3.81839 3.82216 3.82486 3.82747 3.83315 3.83630 3.83857 3.84256 3.84578 3.84813 3.84838 3.85094 3.85767 3.85906 3.86431 3.86731 3.87149 3.87504 3.87682 3.87830 3.88681 3.88842 3.89027 3.89341 3.90036 3.90134 3.90243 3.90583 3.90696 3.91513 3.91532 3.91916 3.92058 3.92820 3.92971 3.93246 3.93465 3.93660 3.94188 3.94612 3.94875 3.95232 3.95512 3.95950 3.96504 3.97058 3.97414 3.97871 3.98081 3.98288 3.98726 3.99411 3.99603 4.00019 4.00478 4.00745 4.01040 4.01183 4.01566 4.01850 4.02351 4.02772 4.02985 4.03164 4.03468 4.03996 4.04200 4.04833 4.05198 4.05242 4.05784 4.05908 4.06462 4.06982 4.07393 4.07633 4.07980 4.08068 4.08205 4.09012 4.09420 4.09445 4.09770 4.10021 4.10390 4.10714 4.11199 4.11278 4.11683 4.11917 4.12245 4.12443 4.12707 4.12873 4.13088 4.13277 4.13518 4.13918 4.14208 4.14588 4.14787 4.15046 4.15284 4.15842 4.16074 4.16331 4.16705 4.16939 4.17220 4.17344 4.17620 4.18010 4.18510 4.18743 4.19146 4.19300 4.19501 4.19682 4.20078 4.20573 4.20813 4.20896 4.21224 4.22260 4.22450 4.22571 4.22912 4.23146 4.23695 4.23957 4.24211 4.24554 4.24638 4.24968 4.25344 4.25429 4.25758 4.26004 4.26226 4.26667 4.26802 4.26942 4.27077 4.27198 4.27536 4.27929 4.28154 4.28426 4.28626 4.28810 4.28924 4.29153 4.29242 4.29468 4.29735 4.29846 4.29953 4.30209 4.30259 4.30684 4.30923 4.31062 4.31362 4.31715 4.32197 4.32316 4.32648 4.33059 4.33240 4.33490 4.33625 4.34023 4.34199 4.34340 4.34443 4.34790 4.34937 4.35210 4.35390 4.35666 4.36183 4.36550 4.36717 4.37005 4.37327 4.37563 4.37812 4.38135 4.38613 4.38893 4.39044 4.39200 4.39461 4.39952 4.40682 4.41021 4.41159 4.41601 4.41794 4.42157 4.42608 4.42709 4.43574 4.43645 4.43920 4.44096 4.44527 4.44844 4.45029 4.45487 4.45807 4.45990 4.46247 4.46668 4.47004 4.47274 4.47433 4.47696 4.47741 4.48327 4.49199 4.49363 4.49468 4.49609 4.50090 4.50497 4.51092 4.51533 4.51831 4.52133 4.52262 4.52959 4.53175 4.53247 4.53614 4.53972 4.54205 4.54612 4.54760 4.55228 4.55965 4.56137 4.57037 4.57306 4.57597 4.57894 4.58729 4.58907 4.59386 4.59548 4.59813 4.60569 4.61120 4.61387 4.61890 4.62384 4.62865 4.62962 4.63416 4.63975 4.64317 4.64732 4.65169 4.65561 4.65941 4.66124 4.66420 4.66682 4.66949 4.67518 4.67607 4.68138 4.68875 4.68963 4.69379 4.69644 4.70218 4.70274 4.70925 4.71118 4.72021 4.72306 4.72876 4.73344 4.73399 4.73660 4.74180 4.74427 4.74825 4.75338 4.75599 4.75995 4.76410 4.76477 4.76998 4.77078 4.77354 4.77492 4.78170 4.78832 4.78898 4.79037 4.79442 4.79973 4.80423 4.80625 4.80715 4.81145 4.81778 4.81891 4.82518 4.82946 4.83259 4.83386 4.83838 4.83997 4.84360 4.84504 4.84827 4.85183 4.85476 4.85795 4.86098 4.87045 4.87693 4.88076 4.88298 4.88815 4.89379 4.89746 4.90273 4.90837 4.91197 4.91454 4.92043 4.92325 4.92820 4.92953 4.93522 4.93892 4.94083 4.94433 4.94636 4.95024 4.95539 4.95700 4.96560 4.96773 4.96924 4.97590 4.97808 4.98462 4.98774 4.99184 4.99863 5.00054 5.00497 5.01333 5.01682 5.01825 5.02482 5.02775 5.02931 5.03572 5.03963 5.04229 5.05121 5.05344 5.06323 5.06788 5.07370 5.07850 5.08294 5.08917 5.09817 5.09918 5.10136 5.11015 5.12250 5.12743 5.13763 5.13968 5.14681 5.15156 5.15225 5.15498 5.15574 5.16089 5.16481 5.16761 5.17181 5.17478 5.18083 5.19435 5.20046 5.20653 5.21260 5.22091 5.22323 5.22500 5.23848 5.24439 5.24743 5.25061 5.25544 5.26283 5.26469 5.26820 5.27835 5.28293 5.28897 5.29873 5.30111 5.30816 5.31308 5.31674 5.32324 5.32717 5.33008 5.33423 5.33868 5.34143 5.34629 5.34958 5.35534 5.36078 5.36551 5.36701 5.37104 5.37187 5.37769 5.38089 5.38683 5.39118 5.39306 5.39871 5.40079 5.40362 5.40445 5.40978 5.41158 5.41789 5.42138 5.42449 5.42737 5.43011 5.43335 5.43626 5.44090 5.44302 5.44794 5.44939 5.45081 5.45428 5.46027 5.46166 5.46462 5.46712 5.47045 5.47217 5.48104 5.48983 5.49490 5.49644 5.49888 5.50191 5.51336 5.51859 5.52390 5.52961 5.53437 5.54187 5.54681 5.54772 5.55256 5.55456 5.55851 5.56984 5.57256 5.57543 5.57998 5.58273 5.58746 5.59184 5.59570 5.59977 5.60581 5.60972 5.61483 5.62119 5.62881 5.63828 5.64086 5.65066 5.65632 5.65740 5.66071 5.66669 5.67509 5.68524 5.69328 5.69594 5.69755 5.70312 5.70830 5.71774 5.71918 5.72598 5.72793 5.73090 5.73834 5.74040 5.74434 5.74637 5.74851 5.75213 5.76229 5.76642 5.76733 5.76784 5.77109 5.77698 5.77762 5.78276 5.78825 5.79260 5.79553 5.79726 5.80147 5.80876 5.81773 5.82463 5.82934 5.83271 5.84022 5.84340 5.85024 5.85442 5.86187 5.86255 5.86846 5.87374 5.87834 5.88946 5.90479 5.91681 5.92488 5.93767 5.94412 5.95399 5.96412 5.97664 5.98192 5.98586 5.99297 6.00144 6.00875 6.01538 6.02897 6.03026 6.04358 6.04450 6.05106 6.05391 6.06126 6.07712 6.08305 6.09498 6.15348 6.21514 6.26507 6.33080 6.35803 6.39574 6.43181 6.48129 6.54423 6.55480 6.55922 6.60896 6.82205 6.83167 6.86096 7.18440 7.21890 7.39902 12.98117 12.98200 12.98324 12.98406 12.98457 12.98657 12.99051 12.99526 13.02398 13.18009 13.21044 13.22111 13.23041 13.27492 13.31507 13.49937 23.26200 23.26604 23.30459 23.32715 23.34687 23.36561 23.38976 23.39145 23.41593 23.41895 23.45245 23.49824 23.54377 23.56009 23.56176 23.58579 23.60641 23.65851 23.70238 23.74729 23.79173 23.84097 23.86096 23.87890 23.88540 23.88967 23.90457 23.97102 23.98012 23.99407 23.99823 24.00733 24.04552 24.12141 24.12651 32.73127 33.46784 33.65417 44.70579</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="90">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="90">Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H C H O H C H H C H H C C C C H H H H H H H H C N</array>
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                           <formula concise="C 35.0 H 50.0 Cu 1.0 N 3.0 O 1.0" formalCharge="0">
                              <atomArray count="35.0 50.0 1.0 3.0 1.0" elementType="C H Cu N O"/>
                           </formula>
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                           <scalar dataType="xsd:string">31-Jul-2024</scalar>
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                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
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                           <scalar dataType="xsd:string">RMSD=7.828e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=2.3994059,2.5165393,2.3164823</scalar>
                           <scalar dataType="xsd:string">Quadrupole=6.7048032,-29.1085651,22.4037619,13.1272077,43.1004754,-3.124748</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C35H50Cu1N3O1)]</scalar>
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                           <scalar dataType="xsd:string">1.945131</scalar>
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