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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
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        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"
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2023</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">
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/gen</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                  <bond atomRefs2="a78 a90" order="S"/>
                  <bond atomRefs2="a80 a91" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a92" order="S"/>
                  <bond atomRefs2="a85 a94" order="S"/>
                  <bond atomRefs2="a85 a93" order="S"/>
                  <bond atomRefs2="a86 a96" order="S"/>
                  <bond atomRefs2="a86 a95" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a100 a103" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a102" order="S"/>
               </bondArray>
               <formula concise="C39H56BCuF4N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">646.7813127999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C27H36N2.C12H20BF4.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;14-12(15,16)8-3-9-13(17)10-4-1-5-11(13)7-2-6-10;/h9-16,18-21H,1-8H3;10-11H,1-9H2;/rC39H56BCuF4N2/c1-26(2)32-18-11-19-33(27(3)4)36(32)46-24-25-47(37-34(28(5)6)20-12-21-35(37)29(7)8)38(46)41-45-40(23-13-22-39(42,43)44)30-14-9-15-31(40)17-10-16-30/h11-12,18-21,24-31H,9-10,13-17,22-23H2,1-8H3">
                  <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;85,86,72,76,78,77,80,97,69,70,71,100,68,101,102,103,67;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)(4,5,6,7)(10,11)(14,15,16);/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;13.4;/rA:103nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHF2B4CCCCHHHCCCHCHHHHCCHHHHHHHHHHCHHCFFF/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;s68;s68;s68;s69;s69;s69;s70;s70;s70;s71;s71;s71;s72;s72;s76;s76;s76s78;s77s80;s77;s77;s78;s78;s80;s80;s85;s85;s86;s86;s72;s97;s97;s97;s100;s100;s100;/rC:3.7389,.4017,5.5502;4.7994,2.7142,7.0177;5.9456,.9463,7.4003;5.0902,-.8463,9.4856;5.1909,.2338,9.6029;4.8654,1.3942,6.7109;5.8167,3.0843,7.8839;5.9236,4.0937,8.2393;6.5442,1.9689,8.1216;7.4161,1.803,8.7289;6.4169,-.4139,7.3501;6.0347,-1.2896,8.3784;5.4067,-1.4747,10.8471;4.7778,-1.0227,11.6175;6.4509,-1.3208,11.1288;5.2072,-2.5482,10.8593;6.4898,-2.605,8.2987;6.2133,-3.3161,9.0654;7.2844,-3.0226,7.2382;7.6242,-4.0505,7.1934;7.6374,-2.1356,6.2328;8.247,-2.4794,5.4069;7.2097,-.8067,6.264;7.5779,.1399,5.1315;7.1949,1.1311,5.3753;6.9127,-.2975,3.818;7.27,-1.2801,3.5016;7.1352,.4139,3.02;5.827,-.3588,3.9212;9.0984,.2688,4.9661;9.5533,-.6787,4.6685;9.5737,.5915,5.8954;9.3323,1.0043,4.1925;3.8174,3.6059,6.4553;4.1474,4.2965,5.2799;3.1595,5.1022,4.7157;3.3643,5.6374,3.7979;1.9043,5.2067,5.2998;1.1453,5.8246,4.8355;1.6115,4.5165,6.4668;.6248,4.6014,6.9034;2.5658,3.7009,7.0765;2.2241,2.9201,8.336;3.1443,2.4777,8.7197;1.66,3.8213,9.4423;2.3409,4.6438,9.6736;1.5056,3.2411,10.3553;.6961,4.2518,9.1624;1.2624,1.7682,8.0128;.3118,2.1442,7.6284;1.0552,1.1736,8.9043;1.6856,1.1069,7.2568;5.501,4.1335,4.6026;6.1895,3.6899,5.3229;6.1085,5.4736,4.1696;5.5324,5.9431,3.3696;7.1222,5.3196,3.7921;6.1606,6.1769,5.0038;5.3993,3.166,3.4132;5.0338,2.1871,3.7257;6.3786,3.0303,2.9476;4.7134,3.5507,2.656;3.6354,-1.1302,9.0769;3.3886,-.6505,8.1284;2.942,-.7598,9.8338;3.4677,-2.2031,8.9606;2.7243,-.6683,4.3569;1.2182,-.5401,3.7708;.4027,-1.6123,4.6684;1.3319,-.8703,2.1948;.7815,1.0154,3.888;.318,-1.2669,6.1569;.8741,-2.5988,4.5544;-.6155,-1.7286,4.2772;1.645,-1.9117,2.0329;-.0769,-.7229,1.5699;2.403,.0298,1.5426;-.6457,1.1306,3.3056;.7264,1.3498,4.9332;1.8063,1.9362,3.1913;-.1671,-.2964,6.283;1.3269,-1.1661,6.5674;-.6987,-1.5396,1.9519;-.0328,-.8665,.4817;-.7949,.6136,1.8597;2.1946,1.5412,1.7542;2.4746,-.1671,.4641;3.3726,-.2506,1.9681;-.9941,2.1718,3.3428;-1.324,.5644,3.9539;2.7172,1.9419,3.8009;1.4579,2.9767,3.196;-1.8604,.5019,1.629;-.43,1.3765,1.1709;3.1125,2.0714,1.475;1.433,1.9008,1.0608;-.4489,-2.3083,6.9759;.0437,-3.2822,6.9325;-1.463,-2.433,6.5893;-.5827,-1.9507,8.4297;-1.2736,-2.8904,9.1289;.6203,-1.823,9.0493;-1.2359,-.7752,8.6218;/R:/0/N:13,63,26,30,45,49,55,59,85,86,19,38,72,76,78,77,80,17,21,40,36,97,69,9,7,4,24,43,53,70,71,12,23,42,35,11,34,6,100,68,1,101,102,103,67,3,2/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19,20,21)(24,25)(26,27,28,29)(30,31)(32,33,34,35)(36,37)(42,43,44)(46,47)/CRV:11.3,12.3,18.3,19.3,20.3,21.3,24.3,25.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,40.4,45.2</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_iqtc09/g16/l1.exe "/scratch/2836342.1.iqtc09bis.q/Gau-32476.inp" -scrdir="/scratch/2836342.1.iqtc09bis.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=15000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=7</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp/gen scf=(conver=5) scrf=(smd,solvent=1,4-dioxane) nosymm cphf</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=5,38=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</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="103">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="103">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 19 11 12 12 12 12 1 1 1 12 12 12 1 12 1 1 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 12 19 19 19</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="103">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 18.9984033 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="103">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 1 3 0 0 0 0 1 1 1 0 0 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="103">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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_iqtc09/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="8">NBasis= 2733 RedAO= T EigKep= 1.03D-06 NBF= 2733</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 2693 1.00D-06 EigRej= 9.51D-07 NBFU= 2693</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="56">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 73 74 75 79 81 82 83 84 87 88 89 90 91 92 93 94 95 96 98 99</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="1">68</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">8.5648660687e+03 1.2841516263e+03 2.9227871604e+02 8.2775469176e+01 2.7017939269e+01 9.8149619660e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.2837198155e-04 1.7682576447e-03 9.1407080516e-03 3.6342638989e-02 1.1063458441e-01 2.3367344321e-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">3.9318559059e+00 1.6595599712e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.1818777978e-01 2.2325473798e-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">3.5762965239e-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">1.4246277496e-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">6.0560594768e-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">3.1334737069e-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">2.2453875803e+01 5.1045058330e+00 1.4986081344e+00 5.0927831315e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.0265575179e-03 3.2801738965e-02 1.3151230768e-01 3.3197167769e-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">1.8147077798e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.7314319570e-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">6.4621893904e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.5802783943e-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">6.6100000000e-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">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">1.9900000000e-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">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">5.9549085820e-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">4.9000000000e-01</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="39">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 69 70 71 72 76 77 78 80 85 86 97 100</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>
                        <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">3.1800000000e-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">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">9.0985336424e-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>
                           <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">7.6100000000e-01</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="2">2 3</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">1.9730800647e+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>
                        </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">8.9791477428e+00 3.6863002370e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.0623896148e-01 2.4338217176e-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">8.4660076805e-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">3.3647133771e-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">1.3647653675e-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">6.8441605847e-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">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>
                        <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">4.1642204972e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.5843153697e-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">1.4260826011e-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>
                           <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">1.6540000000e+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">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">4.6900000000e-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">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">1.2829642058e-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">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">1.0930000000e+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="4">67 101 102 103</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">3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-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">1.6039678111e+01 6.5038186740e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">3.9422966880e-01 2.4998238551e-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">1.5440477509e+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">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">6.1223452862e-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">2.4027979698e-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">9.0918446478e-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">8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-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">6.6970211298e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.4202901491e-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">2.1651300410e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4319875730e-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">5.9613282472e-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">3.1070000000e+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">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">8.5500000000e-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">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">1.8608388111e-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">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">1.9170000000e+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="1">1</array>
                        <list cmlx:templateRef="shell">
                           <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>
                        </list>
                        <list cmlx:templateRef="shell">
                           <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>
                        <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">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>
                           <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">8.9370549079e-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">1.0836699534e-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">3.8806178058e-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">6</scalar>
                           <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>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</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">3.7596171210e+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>
                        <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">7.3860686002e-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">2.7110000000e-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">9.9540000000e-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">1</scalar>
                           <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>
                        <list cmlx:templateRef="shell">
                           <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">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">103</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">-0.1684116226</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="3.738948"
                                 y3="0.401645"
                                 z3="5.550233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.799357"
                                 y3="2.714213"
                                 z3="7.017666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.945624"
                                 y3="0.946317"
                                 z3="7.400308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.090164"
                                 y3="-0.846325"
                                 z3="9.485612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="5.190925"
                                 y3="0.233762"
                                 z3="9.602846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.865407"
                                 y3="1.394205"
                                 z3="6.710909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.81672"
                                 y3="3.084341"
                                 z3="7.883856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="5.923572"
                                 y3="4.093656"
                                 z3="8.239253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.544228"
                                 y3="1.968925"
                                 z3="8.12161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="7.416057"
                                 y3="1.802991"
                                 z3="8.72886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.416915"
                                 y3="-0.413944"
                                 z3="7.35012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.034718"
                                 y3="-1.289643"
                                 z3="8.378406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.406667"
                                 y3="-1.47467"
                                 z3="10.847061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.777849"
                                 y3="-1.022743"
                                 z3="11.61746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.450867"
                                 y3="-1.320764"
                                 z3="11.128829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.207153"
                                 y3="-2.548194"
                                 z3="10.859331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.489763"
                                 y3="-2.605053"
                                 z3="8.29866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.213322"
                                 y3="-3.316108"
                                 z3="9.065413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.284433"
                                 y3="-3.022633"
                                 z3="7.238179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="7.6242"
                                 y3="-4.05046"
                                 z3="7.193384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.637391"
                                 y3="-2.135573"
                                 z3="6.23276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="8.247009"
                                 y3="-2.479451"
                                 z3="5.406915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.209666"
                                 y3="-0.806735"
                                 z3="6.263961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.577885"
                                 y3="0.139944"
                                 z3="5.131545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.194905"
                                 y3="1.131112"
                                 z3="5.375246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.91272"
                                 y3="-0.297506"
                                 z3="3.818017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.270027"
                                 y3="-1.28009"
                                 z3="3.501638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
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                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" 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 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" 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 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" 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 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a69 a73" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a74" order="S"/>
                           <bond atomRefs2="a70 a75" order="S"/>
                           <bond atomRefs2="a70 a77" order="S"/>
                           <bond atomRefs2="a70 a76" order="S"/>
                           <bond atomRefs2="a71 a79" order="S"/>
                           <bond atomRefs2="a71 a78" order="S"/>
                           <bond atomRefs2="a71 a80" order="S"/>
                           <bond atomRefs2="a72 a82" order="S"/>
                           <bond atomRefs2="a72 a81" order="S"/>
                           <bond atomRefs2="a72 a97" order="S"/>
                           <bond atomRefs2="a76 a85" order="S"/>
                           <bond atomRefs2="a76 a83" order="S"/>
                           <bond atomRefs2="a76 a84" order="S"/>
                           <bond atomRefs2="a77 a87" order="S"/>
                           <bond atomRefs2="a77 a86" order="S"/>
                           <bond atomRefs2="a77 a88" order="S"/>
                           <bond atomRefs2="a78 a85" order="S"/>
                           <bond atomRefs2="a78 a89" order="S"/>
                           <bond atomRefs2="a78 a90" order="S"/>
                           <bond atomRefs2="a80 a91" order="S"/>
                           <bond atomRefs2="a80 a86" order="S"/>
                           <bond atomRefs2="a80 a92" order="S"/>
                           <bond atomRefs2="a85 a94" order="S"/>
                           <bond atomRefs2="a85 a93" order="S"/>
                           <bond atomRefs2="a86 a96" order="S"/>
                           <bond atomRefs2="a86 a95" order="S"/>
                           <bond atomRefs2="a97 a98" order="S"/>
                           <bond atomRefs2="a97 a100" order="S"/>
                           <bond atomRefs2="a97 a99" order="S"/>
                           <bond atomRefs2="a100 a103" order="S"/>
                           <bond atomRefs2="a100 a101" order="S"/>
                           <bond atomRefs2="a100 a102" order="S"/>
                        </bondArray>
                        <formula concise="C39H56BCuF4N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">646.7813127999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C27H36N2.C12H20BF4.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;14-12(15,16)8-3-9-13(17)10-4-1-5-11(13)7-2-6-10;/h9-16,18-21H,1-8H3;10-11H,1-9H2;/rC39H56BCuF4N2/c1-26(2)32-18-11-19-33(27(3)4)36(32)46-24-25-47(37-34(28(5)6)20-12-21-35(37)29(7)8)38(46)41-45-40(23-13-22-39(42,43)44)30-14-9-15-31(40)17-10-16-30/h11-12,18-21,24-31H,9-10,13-17,22-23H2,1-8H3">
                           <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;85,86,72,76,78,77,80,97,69,70,71,100,68,101,102,103,67;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)(4,5,6,7)(10,11)(14,15,16);/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;13.4;/rA:103nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHF2B4CCCCHHHCCCHCHHHHCCHHHHHHHHHHCHHCFFF/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;s68;s68;s68;s69;s69;s69;s70;s70;s70;s71;s71;s71;s72;s72;s76;s76;s76s78;s77s80;s77;s77;s78;s78;s80;s80;s85;s85;s86;s86;s72;s97;s97;s97;s100;s100;s100;/rC:3.7389,.4016,5.5502;4.7994,2.7142,7.0177;5.9456,.9463,7.4003;5.0902,-.8463,9.4856;5.1909,.2338,9.6028;4.8654,1.3942,6.7109;5.8167,3.0843,7.8839;5.9236,4.0937,8.2393;6.5442,1.9689,8.1216;7.4161,1.803,8.7289;6.4169,-.4139,7.3501;6.0347,-1.2896,8.3784;5.4067,-1.4747,10.8471;4.7778,-1.0227,11.6175;6.4509,-1.3208,11.1288;5.2072,-2.5482,10.8593;6.4898,-2.6051,8.2987;6.2133,-3.3161,9.0654;7.2844,-3.0226,7.2382;7.6242,-4.0505,7.1934;7.6374,-2.1356,6.2328;8.247,-2.4795,5.4069;7.2097,-.8067,6.264;7.5779,.1399,5.1315;7.1949,1.1311,5.3752;6.9127,-.2975,3.818;7.27,-1.2801,3.5016;7.1352,.4139,3.02;5.827,-.3588,3.9212;9.0984,.2688,4.9661;9.5532,-.6787,4.6685;9.5737,.5915,5.8954;9.3322,1.0043,4.1925;3.8174,3.6059,6.4553;4.1474,4.2965,5.2799;3.1595,5.1022,4.7157;3.3643,5.6374,3.7979;1.9043,5.2067,5.2998;1.1453,5.8246,4.8355;1.6115,4.5165,6.4668;.6248,4.6014,6.9034;2.5658,3.7009,7.0765;2.2241,2.9201,8.336;3.1443,2.4777,8.7197;1.6599,3.8213,9.4423;2.3409,4.6438,9.6735;1.5057,3.2411,10.3553;.6961,4.2518,9.1624;1.2624,1.7682,8.0128;.3118,2.1442,7.6284;1.0552,1.1735,8.9043;1.6856,1.1069,7.2568;5.501,4.1335,4.6026;6.1895,3.6899,5.3229;6.1085,5.4736,4.1696;5.5324,5.9431,3.3696;7.1222,5.3196,3.7921;6.1606,6.1769,5.0038;5.3993,3.166,3.4132;5.0338,2.1871,3.7257;6.3786,3.0303,2.9476;4.7134,3.5507,2.656;3.6354,-1.1302,9.0768;3.3886,-.6505,8.1284;2.942,-.7598,9.8338;3.4677,-2.2031,8.9606;2.7243,-.6683,4.3569;1.2182,-.5401,3.7709;.4027,-1.6123,4.6684;1.3319,-.8703,2.1948;.7816,1.0154,3.8879;.318,-1.2669,6.1569;.8741,-2.5988,4.5544;-.6155,-1.7286,4.2772;1.645,-1.9117,2.0329;-.0769,-.7229,1.5699;2.403,.0298,1.5426;-.6457,1.1306,3.3056;.7264,1.3498,4.9332;1.8063,1.9362,3.1913;-.1671,-.2964,6.283;1.3269,-1.1661,6.5674;-.6987,-1.5396,1.9519;-.0328,-.8665,.4816;-.7949,.6136,1.8597;2.1945,1.5412,1.7542;2.4746,-.1671,.4641;3.3726,-.2506,1.9681;-.9942,2.1718,3.3428;-1.3241,.5644,3.9539;2.7172,1.9419,3.8009;1.4579,2.9767,3.196;-1.8604,.5019,1.629;-.43,1.3765,1.1709;3.1125,2.0714,1.475;1.433,1.9008,1.0607;-.4489,-2.3083,6.9758;.0437,-3.2822,6.9325;-1.463,-2.433,6.5893;-.5827,-1.9507,8.4297;-1.2736,-2.8904,9.1289;.6203,-1.823,9.0493;-1.2359,-.7752,8.6218;/R:/0/N:13,63,26,30,45,49,55,59,85,86,19,38,72,76,78,77,80,17,21,40,36,97,69,9,7,4,24,43,53,70,71,12,23,42,35,11,34,6,100,68,1,101,102,103,67,3,2/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19,20,21)(24,25)(26,27,28,29)(30,31)(32,33,34,35)(36,37)(42,43,44)(46,47)/CRV:11.3,12.3,18.3,19.3,20.3,21.3,24.3,25.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,40.4,45.2</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0675575 0.0606693 0.0498460</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= 2816 2800 2807 2815 2816 MxSgAt= 103 MxSgA2= 103.</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">-3692.47768854055</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3692.02368426378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.454004276769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3694.64211822105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.618433957268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.21284224050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.570724019452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.27729243734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064450196845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29576588632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018473448978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29724643992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001480553603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29745442863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207988704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29748168579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027257158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29748292993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001244141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29748335805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29748325391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29748327681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29748337023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.29748339010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019872</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">-3695.29748339</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.681799042439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.406622588117e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.012771527900e+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=  1966080000 LenX=  1947054547 LenY=  1937558905</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-05 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-03.</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">PT368474.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jul 13 04:10:06 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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3.80784 3.81200 3.81250 3.81571 3.82009 3.82260 3.82654 3.82742 3.82950 3.83283 3.83704 3.83831 3.84145 3.84282 3.84490 3.84631 3.85435 3.85442 3.86092 3.86262 3.86352 3.86578 3.86964 3.87334 3.87439 3.87696 3.88039 3.88209 3.88655 3.88749 3.89294 3.89431 3.89910 3.90265 3.90359 3.90441 3.90556 3.91316 3.91504 3.91740 3.91895 3.91970 3.92300 3.92513 3.92835 3.92993 3.93607 3.93935 3.94282 3.94721 3.95054 3.95187 3.95428 3.95908 3.96270 3.96471 3.96908 3.97181 3.97458 3.97484 3.97839 3.98130 3.98446 3.99088 3.99271 3.99379 3.99645 4.00243 4.00331 4.00435 4.00927 4.01136 4.01823 4.02574 4.02845 4.03017 4.03439 4.03521 4.03751 4.04249 4.04469 4.04607 4.04863 4.05399 4.05724 4.06196 4.06493 4.06698 4.06896 4.07077 4.07452 4.07687 4.08028 4.08296 4.08401 4.08922 4.09214 4.09722 4.09887 4.10022 4.10536 4.10706 4.10830 4.11154 4.11363 4.11575 4.12060 4.12267 4.12359 4.12869 4.12942 4.13151 4.13488 4.13674 4.13929 4.14151 4.14410 4.14805 4.15050 4.15165 4.15384 4.15799 4.16182 4.16451 4.16573 4.16919 4.17313 4.17519 4.18100 4.18241 4.18521 4.18740 4.18870 4.19168 4.19304 4.19448 4.19744 4.20189 4.20321 4.20514 4.20812 4.21222 4.21333 4.21811 4.21958 4.22081 4.22442 4.22711 4.23197 4.23376 4.23518 4.23795 4.24095 4.24316 4.24714 4.25007 4.25209 4.25528 4.25739 4.26144 4.26361 4.26501 4.26712 4.26863 4.27014 4.27245 4.27418 4.27704 4.27755 4.27937 4.28249 4.28446 4.28592 4.29021 4.29225 4.29344 4.29567 4.29910 4.30015 4.30072 4.30620 4.30671 4.30715 4.31194 4.31500 4.31585 4.31751 4.31837 4.32223 4.32308 4.32745 4.33022 4.33103 4.33287 4.33510 4.33612 4.33781 4.33928 4.34176 4.34451 4.34848 4.35079 4.35296 4.35485 4.35982 4.36130 4.36396 4.36525 4.36698 4.36910 4.37061 4.37392 4.37774 4.38167 4.38411 4.38646 4.38756 4.39042 4.39172 4.39557 4.39610 4.39798 4.40115 4.40309 4.40818 4.41026 4.41203 4.41429 4.41684 4.42048 4.42295 4.42513 4.42813 4.43107 4.43241 4.43621 4.43917 4.44328 4.44396 4.45009 4.45288 4.45363 4.45763 4.45967 4.46267 4.46399 4.46536 4.47027 4.47214 4.47637 4.47719 4.48402 4.48454 4.48668 4.48899 4.49169 4.49387 4.49945 4.50262 4.50548 4.50683 4.51101 4.51296 4.51542 4.51794 4.52218 4.52294 4.52635 4.52942 4.53059 4.53656 4.53777 4.54144 4.54347 4.54829 4.54881 4.55108 4.55357 4.55368 4.55901 4.56369 4.56801 4.56966 4.57263 4.57571 4.57974 4.58502 4.58830 4.59184 4.59805 4.59822 4.60072 4.60352 4.60453 4.61064 4.61341 4.61843 4.62668 4.62890 4.63307 4.63706 4.64382 4.64587 4.64885 4.65232 4.65522 4.65954 4.66188 4.66478 4.66740 4.66913 4.67399 4.67614 4.67772 4.67826 4.68581 4.68720 4.69391 4.69424 4.70131 4.70564 4.70701 4.71009 4.71039 4.71470 4.71701 4.72035 4.72208 4.72534 4.72940 4.73375 4.73485 4.73836 4.74215 4.74449 4.74743 4.74921 4.75364 4.75862 4.75889 4.76071 4.76592 4.76624 4.76713 4.76897 4.77271 4.77353 4.77605 4.77902 4.78604 4.78900 4.79176 4.79818 4.79891 4.80129 4.80320 4.80757 4.81081 4.81366 4.81768 4.81982 4.82234 4.82722 4.83243 4.83291 4.83501 4.83901 4.83947 4.84372 4.84929 4.85127 4.85639 4.86048 4.86232 4.86544 4.86758 4.87451 4.87828 4.88000 4.88874 4.89023 4.89776 4.89969 4.90738 4.90885 4.91524 4.92112 4.92452 4.92614 4.93170 4.93335 4.93653 4.93731 4.94322 4.94428 4.94880 4.95221 4.95551 4.95981 4.96051 4.96411 4.97023 4.97435 4.97493 4.97842 4.98559 4.99203 4.99346 4.99724 4.99769 5.00391 5.01015 5.01275 5.01469 5.01870 5.02653 5.02978 5.03227 5.03454 5.04066 5.04331 5.04553 5.04646 5.05029 5.05252 5.05733 5.06053 5.06787 5.07523 5.07827 5.08237 5.08935 5.09447 5.10095 5.10227 5.10869 5.11222 5.11653 5.12041 5.12221 5.12505 5.13405 5.13564 5.14263 5.14389 5.15074 5.15338 5.15654 5.15783 5.16275 5.16851 5.17000 5.17687 5.17846 5.18156 5.18633 5.19581 5.20222 5.20778 5.21350 5.21821 5.21968 5.22235 5.22928 5.23171 5.23343 5.24105 5.25038 5.25191 5.25706 5.26432 5.26496 5.26921 5.27650 5.28260 5.28753 5.29083 5.29811 5.30489 5.31038 5.31563 5.32267 5.32644 5.32731 5.33087 5.33403 5.33994 5.34490 5.34672 5.34915 5.35293 5.35784 5.36357 5.37499 5.37812 5.38782 5.38949 5.39143 5.39455 5.39769 5.39911 5.40280 5.40556 5.40915 5.41143 5.41313 5.42449 5.42533 5.42694 5.43101 5.43479 5.43525 5.43779 5.44013 5.44453 5.44626 5.44813 5.45331 5.45667 5.46216 5.46346 5.46790 5.47047 5.47418 5.47712 5.48126 5.48333 5.48841 5.49013 5.49655 5.49957 5.50352 5.50622 5.51020 5.51184 5.52592 5.52819 5.53288 5.53976 5.54106 5.54587 5.54780 5.55562 5.56027 5.56802 5.57209 5.57292 5.57464 5.58049 5.58553 5.59020 5.59218 5.59927 5.60225 5.60403 5.61019 5.61175 5.62078 5.62444 5.62587 5.63343 5.63589 5.63883 5.64651 5.65128 5.65622 5.66014 5.66119 5.67029 5.67539 5.67804 5.68263 5.68496 5.69123 5.69572 5.70036 5.70551 5.70964 5.71454 5.72310 5.72405 5.72676 5.73135 5.73505 5.74040 5.74063 5.74417 5.75328 5.75343 5.75578 5.75718 5.76607 5.77004 5.77221 5.77503 5.77626 5.77930 5.78276 5.78661 5.79360 5.79459 5.79821 5.79994 5.80247 5.80573 5.81133 5.81709 5.82104 5.82210 5.82770 5.83444 5.84004 5.84248 5.84854 5.85147 5.85321 5.86643 5.87025 5.88434 5.88681 5.89607 5.90557 5.91606 5.91918 5.92526 5.93868 5.94766 5.95182 5.96485 5.96820 5.97963 5.98354 5.99124 6.00228 6.00490 6.01499 6.02049 6.02695 6.03000 6.03701 6.04671 6.05114 6.05320 6.05831 6.06467 6.08297 6.09059 6.13205 6.15801 6.20138 6.21153 6.36315 6.39323 6.54065 6.55526 6.56004 6.61492 6.82850 6.85278 6.86891 6.87384 6.88333 6.88601 6.89254 6.89560 6.92299 6.93036 6.97414 7.01742 7.06482 7.06820 7.09622 7.10912 7.15748 7.17248 7.19663 7.21521 7.24617 7.33310 7.34491 7.41994 7.43161 7.46684 7.53138 7.65026 7.69289 8.53274 8.54305 8.55233 8.65513 8.66980 8.70158 8.77818 8.80214 8.81675 8.83680 8.83909 8.95502 8.98754 9.03201 9.17826 9.19925 9.26536 9.32427 9.41280 9.48157 12.97821 12.97924 12.97970 12.98003 12.98199 12.98317 12.98387 12.99303 13.01647 13.18974 13.20622 13.21113 13.21999 13.25343 13.32313 13.50977 15.64110 22.97880 23.24055 23.27546 23.30669 23.33130 23.34321 23.36586 23.39029 23.40343 23.42145 23.46800 23.50720 23.56037 23.57389 23.57796 23.59269 23.60984 23.66821 23.67165 23.67994 23.73885 23.79289 23.80770 23.83152 23.85843 23.88524 23.89592 23.90683 23.91827 23.92582 23.95589 23.97792 24.00167 24.02949 24.03706 24.06380 24.08334 24.11698 24.12897 33.47698 33.64709 57.73706 57.80183 57.84476 58.11642</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="103">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="103">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 F B C C C C H H H C C C H C H H H H C C H H H H H H H H H H C H H C F F F</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="103">-0.540079 0.496283 0.526466 1.579289 0.053284 1.891465 -0.163440 -0.001818 -0.157873 0.023389 -0.467888 0.030525 -1.421008 0.239518 0.256191 0.177834 -0.220302 0.005901 -0.194828 0.098099 -0.273052 -0.012746 0.102713 1.524710 0.185928 -0.894039 0.227953 0.154811 -0.160552 -1.348667 0.211532 0.211260 0.221348 -0.437688 0.158574 -0.205437 -0.054432 -0.172791 0.060949 -0.249313 -0.047409 0.049274 1.564627 0.090159 -1.377476 0.248366 0.220792 0.205790 -1.125889 0.235109 0.254406 -0.130653 1.380014 -0.016266 -1.350661 0.184560 0.222687 0.243860 -1.025449 -0.111038 0.198245 0.261566 -0.883890 -0.161789 0.155159 0.238288 -0.472675 -0.582998 -0.472527 0.586906 0.588114 0.507243 0.160170 0.234074 0.054040 -0.690216 -0.488317 -0.679918 0.094202 -0.179041 0.206476 -0.387791 0.166874 0.217354 -0.421751 -0.333541 0.234088 -0.080461 0.177782 0.202984 0.117503 0.074370 0.189527 0.102581 0.043451 0.184729 -0.481845 0.147123 0.120902 0.904314 -0.364244 -0.305526 -0.358408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.4085 5.2109 5.5800</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.9084</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-225.7102 -276.7596 -246.5925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.0732 82.8320 33.7052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.9772 -27.0721 3.0949 15.0732 82.8320 33.7052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2506.9272 -635.5484 -4894.0711 -889.2462 -146.0291 -1269.4046 -323.1368 39.7267 -1641.3553 88.6170</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31393.3185 -11015.0931 -70885.8295 -2237.9004 -15513.8411 -2674.0835 -2965.3488 -12950.1387 -784.3795 -6937.7583 -14404.4358 -13411.6277 -400.1169 -5468.9757 -264.6049</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-G1NODER28</scalar>
                           <formula concise="C 39.0 H 56.0 B 1.0 Cu 1.0 F 4.0 N 2.0" formalCharge="0">
                              <atomArray count="39.0 56.0 1.0 1.0 4.0 2.0" elementType="C H B Cu F N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">G1FRANK</scalar>
                           <scalar dataType="xsd:string">13-Jul-2023</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Title</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevB.01</scalar>
                           <scalar dataType="xsd:string">HF=-3695.2974834</scalar>
                           <scalar dataType="xsd:string">RMSD=4.754e-06</scalar>
                           <scalar dataType="xsd:string">Dipole=4.0950184,2.0501226,2.1953394</scalar>
                           <scalar dataType="xsd:string">Quadrupole=17.8264605,-20.127456,2.3009955,11.2065788,61.5835572,25.0589925</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C39H56B1Cu1F4N2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cu" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.738948</scalar>
                           <scalar dataType="xsd:string">0.401645</scalar>
                           <scalar dataType="xsd:string">5.550233</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.799357</scalar>
                           <scalar dataType="xsd:string">2.714213</scalar>
                           <scalar dataType="xsd:string">7.017666</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.945624</scalar>
                           <scalar dataType="xsd:string">0.946317</scalar>
                           <scalar dataType="xsd:string">7.400308</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.090164</scalar>
                           <scalar dataType="xsd:string">-0.846325</scalar>
                           <scalar dataType="xsd:string">9.485612</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.190925</scalar>
                           <scalar dataType="xsd:string">0.233762</scalar>
                           <scalar dataType="xsd:string">9.602846</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.865407</scalar>
                           <scalar dataType="xsd:string">1.394205</scalar>
                           <scalar dataType="xsd:string">6.710909</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.81672</scalar>
                           <scalar dataType="xsd:string">3.084341</scalar>
                           <scalar dataType="xsd:string">7.883856</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.923572</scalar>
                           <scalar dataType="xsd:string">4.093656</scalar>
                           <scalar dataType="xsd:string">8.239253</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.544228</scalar>
                           <scalar dataType="xsd:string">1.968925</scalar>
                           <scalar dataType="xsd:string">8.12161</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.416057</scalar>
                           <scalar dataType="xsd:string">1.802991</scalar>
                           <scalar dataType="xsd:string">8.72886</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.416915</scalar>
                           <scalar dataType="xsd:string">-0.413944</scalar>
                           <scalar dataType="xsd:string">7.35012</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.034718</scalar>
                           <scalar dataType="xsd:string">-1.289643</scalar>
                           <scalar dataType="xsd:string">8.378406</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.406667</scalar>
                           <scalar dataType="xsd:string">-1.47467</scalar>
                           <scalar dataType="xsd:string">10.847061</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.777849</scalar>
                           <scalar dataType="xsd:string">-1.022743</scalar>
                           <scalar dataType="xsd:string">11.61746</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.450867</scalar>
                           <scalar dataType="xsd:string">-1.320764</scalar>
                           <scalar dataType="xsd:string">11.128829</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.207153</scalar>
                           <scalar dataType="xsd:string">-2.548194</scalar>
                           <scalar dataType="xsd:string">10.859331</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.489763</scalar>
                           <scalar dataType="xsd:string">-2.605053</scalar>
                           <scalar dataType="xsd:string">8.29866</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a18"/>
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