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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2223</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">AKSHARMA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">306</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C36H53ClK3N2NiO7P)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C36H53ClK3N2NiO7P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UB3LYP/GenECP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">OPT=(TS,CalcFC,NoEigen,MaxCycle=100)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(SMD,Solvent=THF)</scalar>
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               <parameter dictRef="g:keyword">
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                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a72" order="S"/>
                  <bond atomRefs2="a74 a59" order="S"/>
                  <bond atomRefs2="a74 a58" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a57" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a58" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a61" order="S"/>
                  <bond atomRefs2="a75 a57" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a75 a20" order="S"/>
                  <bond atomRefs2="a77 a59" order="S"/>
                  <bond atomRefs2="a77 a76" order="S"/>
                  <bond atomRefs2="a77 a61" order="S"/>
                  <bond atomRefs2="a77 a57" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a84" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a82 a88" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a92 a94" order="S"/>
                  <bond atomRefs2="a93 a95" order="S"/>
                  <bond atomRefs2="a93 a97" order="S"/>
                  <bond atomRefs2="a93 a96" order="S"/>
                  <bond atomRefs2="a94 a100" order="S"/>
                  <bond atomRefs2="a94 a99" order="S"/>
                  <bond atomRefs2="a94 a98" order="S"/>
                  <bond atomRefs2="a95 a102" order="S"/>
                  <bond atomRefs2="a95 a98" order="S"/>
                  <bond atomRefs2="a95 a101" order="S"/>
                  <bond atomRefs2="a98 a104" order="S"/>
                  <bond atomRefs2="a98 a103" order="S"/>
               </bondArray>
               <formula concise="C36H53ClN2NiO7PK3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">814.8094610000002</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24N2.C6H5.2C4H8O.C4H7O.Cl.3K.Ni.HO4P/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;;;;;;1-5(2,3)4/h7-12H,1-6H3;1-5H;2*1-4H2;3H,1-2,4H2;;;;;;1H/q-1;;;;;;;;;+1;/rC32H46ClK3N2NiO6P.C4H7O/c1-31(2,3)25-15-17-37-28(23-25)29-24-26(32(4,5)6)16-18-38(29)39-30-14-8-7-13-27(30)34(41-19-9-10-20-41)33-35-36(33,44(35)21-11-12-22-44)43(35)46(34,35,36,40,42(34)35)45(34,36)39;1-2-4-5-3-1/h7-8,13-18,23-24,27,40H,9-12,19-22H2,1-6H3;3H,1-2,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,41,45,49,53,5,15,3,14,4,11,7,12,2,10,31,32,26,27;23,21,22,19,20,18;82,85,80,81,79;95,98,93,94,92;65,64,66,63,62;76;74;75;77;1;60,58,59,61,57/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5);2*(1,2)(3,4);;;;;;;(2,3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20-1;1.3,2.3,3.3,4.3,5.3,6.2;;;3.3;;;;;;2.1,3.1,4.1,5.4/rA:104nNiC3C3C3C3HC3HHC3C3C3HC3C3HHC3C3CC3C3C3HHN2NHHHCCCHHHCHHHCHHHCHHHCHHHCHHHP7O3O3OO4OCCCC3HHHHHHHK6K6ClK6HO4CCCHHCHHHHHHO3CCCHHCHHHHHH/rB:;;s2;s3;s3;s4s5;s4;s5;s2;s10;s11;s11;;s12s14;s14;s15;s1;s18;s18;s19;s20;s21s22;s21;s22;s2s3;s1s10s14;s20;s23;s19;s7;s12;s31;s33;s33;s33;s31;s37;s37;s37;s31;s41;s41;s41;s32;s45;s45;s45;s32;s49;s49;s49;s32;s53;s53;s53;;s57;s57;s57;s1s57;;s62;s63;s64;s62s65;s63;s64;s64;s65;s65;s66;s60;s57s58s59;s20s57s58s61;s74s75;s57s59s61s74s76;s63;s74s77;s79;s79;s80;s80;s80;s81s82;s81;s81;s82;s82;s85;s85;s75;s92;s92;s93;s93;s93;s94s95;s94;s94;s95;s95;s98;s98;/rC:-.7758,1.6105,.4918;1.9653,.8951,1.6042;.3962,-.1143,2.9666;2.9589,.0092,2.0473;1.3316,-1.016,3.4643;-.6373,-.1409,3.292;2.6541,-.9853,2.9851;3.9581,.0849,1.6418;1.0181,-1.7464,4.2018;2.2294,1.9791,.6258;3.5196,2.3765,.2812;3.7248,3.4389,-.6104;4.3704,1.8708,.7194;1.3201,3.616,-.7139;2.5789,4.074,-1.0953;.42,4.0878,-1.0833;2.6402,4.9146,-1.7748;-2.4074,1.0467,1.5623;-3.3017,1.9345,2.1985;-2.6609,-.3217,1.8093;-4.3685,1.5023,2.9981;-3.7239,-.7815,2.5979;-4.5906,.1366,3.1979;-5.0283,2.2316,3.4656;-3.8706,-1.8503,2.7473;.6926,.8044,2.0369;1.137,2.5871,.1163;-1.9839,-1.0651,1.3867;-5.419,-.2051,3.8137;-3.1633,3.005,2.0694;3.6693,-2.0334,3.4492;5.1466,3.8536,-.993;5.0705,-1.7903,2.8677;5.0749,-1.8469,1.7732;5.4693,-.8139,3.165;5.7561,-2.5587,3.2405;3.7625,-2.0114,4.9895;4.0948,-1.03,5.3466;2.8014,-2.2379,5.4618;4.4868,-2.761,5.3274;3.1774,-3.4225,2.9817;2.1785,-3.6541,3.3664;3.1511,-3.4775,1.8865;3.8639,-4.202,3.3316;5.8617,2.6471,-1.6395;5.9291,1.797,-.9523;5.3315,2.315,-2.5393;6.8818,2.9281,-1.9266;5.906,4.2823,.2809;5.4127,5.1337,.7638;5.9687,3.4682,1.0107;6.9286,4.5816,.023;5.1583,5.0222,-1.9901;4.6427,4.7651,-2.9221;4.6872,5.9186,-1.5715;6.1937,5.2772,-2.2408;-.1198,-.0225,-2.121;-1.2319,-.6933,-2.9733;1.2209,-.7851,-2.2696;.008,1.5229,-2.4628;-.5531,-.0871,-.5789;-1.754,3.8208,-.0268;-2.9371,4.6271,-.0545;-4.0498,3.7583,-.678;-3.2719,2.5954,-1.3553;-1.7964,2.9892,-1.2321;-3.1516,4.9595,.9661;-4.6404,4.3383,-1.3947;-4.7313,3.3794,.0902;-3.5607,2.4468,-2.402;-3.4738,1.6676,-.8145;-1.5752,3.6779,-2.0747;-.7505,2.0915,-1.7505;.0284,-2.9449,-3.4022;-2.9878,-1.1909,-1.1456;-1.4971,-3.9742,-.8209;.898,-2.2088,.0145;-2.747,5.5164,-.6771;2.2069,-3.8072,-1.9316;3.396,-3.0523,-2.2448;2.6509,-5.0743,-1.4082;4.3187,-3.3289,-1.0602;3.8344,-3.4284,-3.1819;3.0817,-2.0147,-2.368;4.0151,-4.8088,-.7257;1.8743,-5.434,-.7282;2.7517,-5.7917,-2.2332;4.0552,-2.6749,-.2192;5.3719,-3.1533,-1.2972;3.9712,-4.9814,.353;4.7824,-5.4702,-1.138;-5.6427,-.8428,-.9517;-6.041,.349,-.2285;-6.474,-1.9496,-.5547;-7.2462,-.0476,.6306;-5.1984,.6741,.3896;-6.2702,1.1376,-.9528;-7.0471,-1.5601,.8041;-7.2714,-2.0953,-1.2979;-5.8537,-2.8523,-.531;-8.1833,.153,.0987;-7.2639,.4953,1.5795;-7.9713,-2.0961,1.0393;-6.3131,-1.7582,1.5923;/R:/0/N:33,37,41,45,49,53,23,21,95,98,82,85,22,19,5,15,3,14,93,94,80,81,4,11,7,12,20,2,10,18,31,32,76,75,74,77,26,27,1,60,92,58,59,79,61,57;65,64,66,63,62/E:(1,2,3)(4,5,6)(9,10)(11,12)(19,20)(21,22);/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3,26.3,28.3,29.3,30.3,34.6,35.6,36.6,37.2,41.3,42.3,43.3,44.4,45.4,46.7;3.3</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">/mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-388463.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=28</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF3-TS1-C2-2e-t2.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCR</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=100,10=4,11=1,18=20,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=20,74=-5,116=2,124=41,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,18=20,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=100,10=4,11=1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=20,74=-5,82=7,116=2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,6=100,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Ni(II)(dtbbpy)(Ph)(Cl)(THF)3(K3PO4)</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">58 12 12 12 12 1 12 1 1 12 12 12 1 12 12 1 1 12 12 12 12 12 12 1 1 14 14 1 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 31 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 39 39 35 39 1 16 12 12 12 1 1 12 1 1 1 1 1 1 16 12 12 12 1 1 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="104">57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 38.9637079 38.9637079 34.9688527 38.9637079 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">0 0 0 0 0 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 2 2 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 3 3 3 3 1 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="104">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 10 10 11 11 12 12 14 14 14 15 16 18 18 19 19 20 20 20 21 21 22 22 23 28 31 31 31 32 32 32 33 33 33 37 37 37 41 41 41 43 45 45 45 49 49 49 53 53 53 57 57 57 57 57 57 57 58 58 59 59 60 61 61 62 62 63 63 63 64 64 64 65 65 65 66 66 74 74 74 74 75 75 75 76 77 79 79 80 80 80 81 81 81 82 82 82 85 85 92 92 93 93 93 94 94 94 95 95 95 98 98</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">18 26 27 61 4 10 26 5 6 26 7 8 7 9 31 11 27 12 13 15 32 15 16 27 17 72 19 20 21 30 22 28 75 23 24 23 25 29 75 33 37 41 45 49 53 34 35 36 38 39 40 42 43 44 90 46 47 48 50 51 52 54 55 56 58 59 60 61 74 75 77 74 75 74 77 73 75 77 63 66 64 67 78 65 68 69 66 70 71 72 73 75 76 77 79 76 77 92 77 79 80 81 82 83 84 85 86 87 85 88 89 90 91 93 94 95 96 97 98 99 100 98 101 102 103 104</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="126">2.0312 2.2789 2.1802 2.0193 1.403 1.484 1.3473 1.3913 1.0838 1.3402 1.4005 1.081 1.407 1.0843 1.5312 1.3933 1.35 1.402 1.0824 1.3971 1.5296 1.3928 1.0813 1.3347 1.0826 2.2652 1.4117 1.4135 1.4015 1.087 1.4012 1.0906 3.0974 1.3979 1.089 1.3979 1.0891 1.0873 2.727 1.5364 1.5433 1.546 1.5443 1.5438 1.5362 1.096 1.0958 1.0952 1.0959 1.0946 1.0958 1.0951 1.0969 1.0961 2.2992 1.0953 1.096 1.0963 1.0961 1.0951 1.0963 1.0957 1.0958 1.0954 1.5535 1.5496 1.5878 1.6031 3.1944 3.2468 3.2212 2.6158 2.5828 2.7147 2.7107 1.1858 2.7326 2.6381 1.432 1.465 1.5432 1.0946 1.1021 1.5544 1.095 1.0946 1.5321 1.096 1.0928 1.1105 1.4726 4.1553 3.1701 3.6017 2.7662 3.174 4.1811 2.6846 3.0905 2.8382 1.4428 1.4411 1.5268 1.1008 1.0911 1.5483 1.0931 1.0979 1.5474 1.0975 1.0937 1.0933 1.0937 1.4499 1.44 1.5323 1.0943 1.095 1.5252 1.0997 1.0955 1.5354 1.096 1.0934 1.094 1.0951</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="260">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="260">18 18 18 26 26 27 4 4 10 5 5 6 2 2 7 3 3 7 4 4 5 2 2 11 10 10 12 11 11 15 15 15 16 12 12 14 14 1 1 19 18 18 21 18 18 18 22 22 19 19 23 20 20 23 21 21 22 1 1 2 1 1 10 7 7 7 33 33 37 12 12 12 45 45 49 31 31 31 34 34 35 31 31 31 38 38 39 31 31 31 42 42 43 41 32 32 32 46 46 47 32 32 32 50 50 51 32 32 32 54 54 55 58 58 58 58 59 59 59 60 60 60 60 61 57 1 1 1 63 62 62 62 64 64 67 63 63 63 65 65 68 64 64 64 66 66 70 62 62 62 65 65 72 16 60 57 57 58 58 58 58 59 59 59 75 76 20 20 20 20 20 20 20 28 28 28 28 28 28 28 57 57 58 58 58 58 61 61 61 74 76 77 57 57 59 59 59 59 61 61 61 75 76 74 74 77 77 80 79 79 79 82 82 83 79 79 79 85 85 86 80 80 80 85 85 88 81 81 81 82 82 90 43 75 75 93 92 92 92 95 95 96 92 92 92 98 98 99 93 93 93 98 98 101 94 94 94 95 95 103</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="260">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 20 20 21 21 21 22 22 22 23 23 23 26 26 26 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 43 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 57 57 57 57 57 57 60 61 61 61 62 63 63 63 63 63 63 64 64 64 64 64 64 65 65 65 65 65 65 66 66 66 66 66 66 72 73 74 74 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 77 77 77 77 77 77 77 77 77 77 77 79 79 79 79 79 80 80 80 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 85 85 85 85 85 85 90 92 92 92 93 93 93 93 93 93 94 94 94 94 94 94 95 95 95 95 95 95 98 98 98 98 98 98</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="260">26 27 61 27 61 61 10 26 26 6 26 26 7 8 8 7 9 9 5 31 31 11 27 27 12 13 13 15 32 32 16 27 27 14 17 17 72 19 20 20 21 30 30 22 28 75 28 75 23 24 24 23 25 25 22 29 29 2 3 3 10 14 14 33 37 41 37 41 41 45 49 53 49 53 53 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 90 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 59 60 61 77 60 61 75 61 74 75 77 74 73 57 75 77 66 64 67 78 67 78 78 65 68 69 68 69 69 66 70 71 70 71 71 65 72 73 72 73 73 66 66 76 79 59 76 77 79 75 76 79 79 79 57 58 61 74 76 77 92 57 58 61 74 76 77 92 76 92 61 76 77 92 74 76 92 92 92 92 76 79 61 75 76 79 74 76 79 79 79 80 81 80 81 81 82 83 84 83 84 84 85 86 87 86 87 87 85 88 89 88 89 89 82 90 91 90 91 91 85 93 94 94 95 96 97 96 97 97 98 99 100 99 100 100 98 101 102 101 102 102 95 103 104 103 104 104</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="260">93.5573 156.8948 97.7402 73.1352 89.4861 100.8653 122.9186 121.6701 115.4081 121.1856 122.9313 115.8509 120.379 119.4641 120.1418 119.7362 119.0431 121.2064 116.6243 123.0064 120.3331 122.4262 115.7066 121.8395 120.5933 119.6352 119.7633 116.432 120.0354 123.5301 121.0151 123.2174 115.7674 119.7899 121.6237 118.5831 143.4813 124.8784 120.3237 114.6137 123.049 119.0217 117.9292 123.5119 118.7391 97.1179 117.7325 111.3928 120.253 119.9716 119.7755 119.7631 120.0912 120.1447 118.7987 120.6035 120.5968 111.5387 124.7692 118.5494 116.3106 124.9412 118.0928 112.4344 109.4375 108.206 108.6853 108.5371 109.5042 108.8645 109.0319 112.0639 109.5501 108.6052 108.6983 111.9251 111.7274 109.3387 108.3911 107.5279 107.7575 110.8749 112.001 109.7509 108.1189 108.1609 107.8048 111.9655 110.7678 110.0675 108.5581 107.9831 107.3446 133.6469 111.854 110.8788 109.8959 108.0388 107.8203 108.2274 110.97 111.8145 109.9075 108.0396 108.1463 107.8332 111.7155 111.7822 109.4424 108.3358 107.7445 107.656 110.7449 111.0875 108.4759 107.2672 112.8711 107.8343 128.0206 105.5515 143.1551 119.0811 141.0637 111.1924 106.61 120.3942 110.5667 128.1356 106.2499 106.6458 108.3515 108.8248 113.9808 110.5172 108.3901 103.677 110.7986 111.1136 112.3993 111.0063 107.8687 104.7515 112.6929 109.0899 111.4351 110.8786 107.9877 103.8819 105.451 127.9603 106.8739 119.9357 88.2527 87.4583 163.3583 87.0252 96.2275 57.2071 85.0713 77.5753 124.0965 75.9027 97.4676 71.3518 114.4889 81.0774 95.2993 123.3163 66.0931 124.0509 95.6764 72.8738 89.9461 86.3972 113.4505 57.3681 104.866 76.8539 53.9443 106.9169 86.07 148.0571 57.5374 85.5293 67.1346 134.3018 68.6799 85.0989 144.4621 144.2725 124.8029 158.5288 87.915 94.2098 56.8796 75.4654 99.4709 70.3114 79.5256 88.4136 123.5311 112.0522 81.3939 111.7493 135.218 103.5478 112.8441 106.5578 103.584 109.5255 106.5408 110.9694 115.7155 110.0907 106.3069 107.2418 109.2579 114.0918 111.2482 108.5215 102.8507 109.97 112.6303 110.9245 112.9111 107.5531 103.9784 111.8678 110.3848 111.8493 111.0512 107.7365 124.6892 114.4758 119.4177 109.6139 106.4389 108.3191 108.6319 111.4596 113.1188 108.717 105.4392 109.5159 108.1987 111.3095 113.8236 108.4281 102.4907 110.6713 111.7655 110.2399 113.1555 108.4508 101.519 112.5725 110.0727 113.4105 110.2656 108.8375</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="260">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="413">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="413">26 26 27 27 61 61 18 18 27 27 61 61 18 18 26 26 61 61 18 18 18 26 26 26 27 27 27 10 10 26 26 4 4 26 26 4 4 10 10 6 6 26 26 5 5 6 6 2 2 8 8 3 3 9 9 4 4 4 5 5 5 2 2 27 27 2 2 11 11 10 10 13 13 11 11 32 32 11 11 11 15 15 15 16 16 27 27 15 27 15 15 16 16 14 1 1 20 20 1 1 1 19 19 19 18 18 30 30 18 18 28 28 75 75 18 18 18 18 18 18 18 22 22 22 22 22 22 22 19 19 24 24 20 20 25 25 7 7 7 37 37 37 41 41 41 7 7 7 33 33 33 41 41 41 7 7 7 33 33 33 37 37 37 12 12 12 49 49 49 53 53 53 12 12 12 45 45 45 53 53 53 12 12 12 45 45 45 49 49 49 31 42 44 41 58 59 61 74 75 77 58 59 60 74 60 60 61 61 59 59 59 59 60 60 60 60 58 58 60 60 57 57 57 1 1 1 1 1 1 1 1 1 1 66 66 66 63 63 63 62 62 62 67 67 67 78 78 78 63 63 63 68 68 68 69 69 69 64 64 64 70 70 70 71 71 71 62 65 73 62 65 72 59 59 59 59 79 79 79 79 58 57 57 58 58 59 59 75 75 76 76 77 20 20 28 28 58 58 92 92 20 20 28 28 57 57 58 58 61 61 74 74 76 76 77 77 57 57 59 59 61 61 75 75 76 76 74 74 74 77 77 77 81 81 81 74 74 74 77 77 77 80 80 80 79 79 79 83 83 83 84 84 84 79 79 79 86 86 86 87 87 87 80 80 80 88 88 88 89 89 89 81 82 91 75 75 75 94 94 94 75 75 75 93 93 93 92 92 92 96 96 96 97 97 97 92 92 92 99 99 99 100 100 100 93 93 93 101 101 101 102 102 102</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="413">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 41 41 41 43 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 59 60 61 61 61 61 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 63 63 63 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 77 77 77 77 77 77 77 77 77 77 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 85 85 85 92 92 92 92 92 92 92 92 92 92 92 92 93 93 93 93 93 93 93 93 93 94 94 94 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="413">18 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 27 27 61 61 61 61 61 61 61 61 61 4 4 4 4 10 10 10 10 26 26 26 26 5 5 5 5 26 26 26 26 7 7 7 7 7 7 7 7 31 31 31 31 31 31 11 11 11 11 27 27 27 27 12 12 12 12 15 15 15 15 32 32 32 32 32 32 15 15 15 15 16 16 27 27 27 27 72 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 75 75 75 75 75 75 75 75 75 75 75 75 75 75 23 23 23 23 23 23 23 23 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 53 53 53 53 53 53 53 53 53 43 43 43 90 60 60 60 60 60 60 61 61 61 61 74 74 74 74 75 75 75 75 75 75 75 75 77 77 77 77 74 74 73 75 75 75 75 75 75 77 77 77 77 63 63 63 66 66 66 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 66 72 72 72 73 73 73 75 75 75 75 75 75 75 75 77 79 79 79 79 79 79 79 79 79 79 76 77 77 77 77 77 77 77 77 92 92 92 92 92 92 92 92 92 92 92 92 92 92 92 92 79 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 90 90 90 93 93 93 93 93 93 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="413">19 20 19 20 19 20 2 3 2 3 2 3 10 14 10 14 10 14 57 75 77 57 75 77 57 75 77 7 8 7 8 11 27 11 27 1 3 1 3 7 9 7 9 1 2 1 2 5 31 5 31 4 31 4 31 33 37 41 33 37 41 12 13 12 13 1 14 1 14 15 32 15 32 14 17 14 17 45 49 53 45 49 53 12 17 12 17 72 72 1 10 1 10 66 21 30 21 30 22 28 75 22 28 75 23 24 23 24 23 25 23 25 23 25 57 58 61 74 76 77 92 57 58 61 74 76 77 92 22 29 22 29 21 29 21 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 54 55 56 54 55 56 54 55 56 90 90 90 85 73 73 73 73 73 73 1 1 1 1 76 79 76 79 20 28 76 92 20 28 76 92 76 79 76 79 75 77 66 20 28 58 74 76 92 59 74 76 79 64 67 78 65 72 73 65 68 69 65 68 69 65 68 69 66 70 71 66 70 71 66 70 71 62 72 73 62 72 73 62 72 73 16 16 16 60 60 60 20 28 61 92 20 28 61 92 61 80 81 80 81 80 81 80 81 80 81 74 59 79 59 79 59 79 59 79 93 94 93 94 93 94 93 94 93 94 93 94 93 94 93 94 80 81 80 81 80 81 80 81 80 81 82 83 84 82 83 84 82 83 84 85 86 87 85 86 87 85 86 87 85 88 89 85 88 89 85 88 89 82 90 91 82 90 91 82 90 91 81 90 91 81 90 91 81 90 91 43 43 43 95 96 97 95 96 97 98 99 100 98 99 100 98 101 102 98 101 102 98 101 102 95 103 104 95 103 104 95 103 104 94 103 104 94 103 104 94 103 104</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="413">110.7212 -64.0718 57.2345 -117.5585 -159.3143 25.8927 174.3905 20.3017 -24.8521 -178.9409 76.6672 -77.4216 76.5872 -112.9051 19.6346 -169.8578 -66.4818 104.0259 141.3085 34.3688 -91.2419 -125.1713 127.889 2.2784 -52.4574 -159.397 74.9923 179.2257 -2.1886 -1.4542 177.1314 -13.5008 168.3822 167.1398 -10.9772 -152.317 3.5631 27.0511 -177.0688 177.7111 -0.9278 -0.1365 -178.7755 149.6493 -2.7874 -28.3047 179.2587 -1.4499 176.3635 179.9741 -2.2126 2.2101 -175.6654 -179.1811 2.9434 5.0262 125.9067 -114.8329 -177.2387 -56.3581 62.9022 -177.6073 1.3408 0.3955 179.3437 -12.3059 176.509 169.565 -1.6201 1.2827 -179.2626 -177.6641 1.7906 -1.7316 178.9433 178.8347 -0.4904 59.1729 -60.2951 179.3246 -121.4128 119.1192 -1.2612 -179.521 -0.1754 0.5601 179.9056 129.0964 -50.9789 -169.2019 1.1513 10.8752 -178.7716 56.4736 -175.8543 4.0228 -0.7975 179.0796 176.472 -2.0145 -61.9561 1.1694 -177.317 122.7414 -0.0645 179.9886 -179.9428 0.1102 -0.6721 179.68 177.8286 -1.8193 -115.4451 64.907 54.712 52.9027 59.2057 97.9845 141.2749 99.3438 -93.7322 -175.0106 -176.8199 -170.5169 -131.7381 -88.4477 -130.3788 36.5452 0.6228 -179.7389 -179.4302 0.2081 -0.2707 -179.909 179.377 -0.2613 -61.6481 60.1218 179.3181 177.0404 -61.1897 58.0066 58.0187 179.7886 -61.0151 -60.6589 60.2094 179.9108 62.472 -176.6597 -56.9583 -179.1148 -58.2465 61.4549 -57.7331 63.5975 -177.8494 179.9905 -58.6789 59.8741 61.4852 -177.1842 -58.6311 -60.6451 60.0233 179.6317 58.4999 179.1682 -61.2234 177.0872 -62.2444 57.364 -60.5034 60.2022 179.9238 -179.545 -58.8395 60.8822 61.9254 -177.369 -57.6474 -60.2474 61.3403 -179.4878 60.0551 -178.3571 -59.1852 179.1785 -59.2338 59.9381 129.5925 -107.0887 9.4011 -168.6884 88.4588 -146.4636 -28.9202 146.7591 31.7913 -81.1172 -120.4549 119.5578 -1.3279 -178.5506 -162.6445 116.6729 12.8908 -67.7918 95.9572 77.6599 0.6097 -165.5906 -82.0016 -100.2989 -177.3491 16.4505 -10.2736 70.9358 159.544 -119.2466 102.9645 -93.9613 -132.7884 -46.6356 -67.5485 127.1221 167.2164 -145.0656 4.8756 -122.6892 -169.4774 134.9181 -146.4981 35.0488 158.1497 -84.188 -39.4541 72.788 172.8969 -16.1908 -136.9846 103.1136 -135.7062 103.4999 -16.4019 101.9401 -18.8537 -138.7555 -7.43 -128.7433 111.3279 112.2772 -9.0361 -128.965 -126.8078 111.8789 -8.0499 27.8825 -83.3246 178.7489 150.0205 38.8133 -59.1132 -89.6596 159.1332 61.2067 60.3431 170.4613 -68.7103 -134.6287 82.2018 -26.3126 -48.6147 -56.0607 -10.6886 151.7362 12.9176 5.4715 50.8437 -146.7316 -2.245 -64.7736 148.3424 -72.9598 140.1561 -49.7012 163.4147 -113.84 99.276 -150.7609 62.3551 -70.8489 -128.036 170.6848 -136.3953 162.3256 10.8764 -50.4027 -166.2133 132.5075 41.9264 -90.9255 53.2865 -79.5653 -58.0393 169.1089 -98.1196 129.0286 -3.7641 -136.6159 -154.8202 72.3279 138.8071 5.9553 78.1324 -54.7194 74.7036 -170.4873 58.5996 173.4088 79.6441 -165.5468 122.971 -122.2199 161.9503 -83.2406 161.837 -79.7177 39.3288 77.3912 -164.1635 -45.117 -41.8345 76.6107 -164.3428 177.6046 -59.9758 57.4596 -83.4124 39.0072 156.4426 29.5693 151.9889 -90.5757 36.5571 -81.6488 158.4083 -80.884 160.91 40.9671 152.754 34.5481 -85.3948 -5.6047 115.2703 -124.7741 -123.5813 -2.7064 117.2492 113.242 -125.8831 -5.9275 -18.5107 -139.3981 100.2029 99.0222 -21.8651 -142.2641 -140.1714 98.9413 -21.4577 -80.9449 35.2455 157.5598 -139.8811 -19.9148 98.0124 -2.5628 117.4035 -124.6693 113.7592 -126.3811 -8.375 -21.1412 98.7185 -143.2754 24.7684 -92.7673 146.2434 -93.1427 149.3217 28.3324 143.9878 26.4522 -94.5371 35.7471 157.3373 -81.0493 -82.9214 38.6688 160.2822 154.18 -84.2297 37.3836 -36.1901 -157.1954 80.4657 81.6523 -39.3531 -161.692 -156.7086 82.286 -40.0529</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="413">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 2 out of a maximum of 100</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="306">-0.04078 0.00017 0.00038 0.00054 0.00069 0.00081 0.00093 0.00102 0.00107 0.00138 0.00158 0.00241 0.00254 0.00256 0.00257 0.00287 0.00305 0.00335 0.00366 0.00374 0.00382 0.00391 0.00397 0.00438 0.00444 0.00467 0.00507 0.00544 0.00568 0.00584 0.00619 0.00650 0.00658 0.00682 0.00731 0.00781 0.00804 0.00849 0.00887 0.00915 0.00950 0.00972 0.01018 0.01095 0.01160 0.01190 0.01246 0.01257 0.01378 0.01409 0.01426 0.01584 0.01640 0.01670 0.01677 0.01781 0.01794 0.01861 0.01895 0.01979 0.02041 0.02044 0.02082 0.02110 0.02132 0.02173 0.02209 0.02273 0.02310 0.02338 0.02349 0.02363 0.02389 0.02450 0.02479 0.02510 0.02542 0.02617 0.02707 0.02782 0.02830 0.02878 0.03086 0.03147 0.03239 0.03451 0.03781 0.03890 0.04021 0.04052 0.04066 0.04135 0.04159 0.04210 0.04251 0.04322 0.04334 0.04389 0.04504 0.04569 0.04572 0.04645 0.04655 0.04677 0.04682 0.04707 0.04718 0.04739 0.04748 0.04766 0.04785 0.04794 0.04816 0.04884 0.04899 0.04910 0.04925 0.05040 0.05206 0.05225 0.05294 0.05438 0.05471 0.05498 0.05641 0.05762 0.05893 0.05974 0.05986 0.06026 0.06114 0.06170 0.06427 0.06460 0.06749 0.06904 0.07125 0.07143 0.07243 0.07443 0.07542 0.07836 0.08190 0.08347 0.08378 0.08490 0.08757 0.09065 0.09149 0.09228 0.09549 0.09652 0.09760 0.09837 0.10101 0.10418 0.10549 0.10669 0.10768 0.10984 0.11511 0.11670 0.11994 0.12057 0.12257 0.12356 0.12404 0.12411 0.12421 0.12733 0.12794 0.12876 0.12975 0.13061 0.13223 0.13384 0.13536 0.14001 0.14193 0.14528 0.14899 0.14916 0.14979 0.15098 0.15269 0.15434 0.15765 0.16942 0.17310 0.17794 0.17986 0.18028 0.18074 0.18224 0.19417 0.19519 0.19600 0.19879 0.19965 0.20109 0.20446 0.20645 0.20949 0.21208 0.22307 0.22357 0.23018 0.23136 0.23794 0.23956 0.24025 0.24793 0.25316 0.25708 0.26142 0.26353 0.26716 0.27017 0.27432 0.27520 0.27632 0.27846 0.27965 0.28035 0.28442 0.28787 0.28814 0.29136 0.29820 0.30058 0.30299 0.30458 0.30536 0.30650 0.30967 0.32022 0.32221 0.32519 0.32804 0.32817 0.32984 0.33038 0.33141 0.33354 0.33401 0.33441 0.33484 0.33607 0.33672 0.33728 0.33732 0.33746 0.33780 0.33788 0.33797 0.33886 0.33890 0.33916 0.33929 0.33945 0.33948 0.33975 0.34051 0.34149 0.34429 0.34434 0.34517 0.34583 0.34635 0.34638 0.34653 0.34704 0.34722 0.34795 0.34813 0.34822 0.34890 0.35075 0.35139 0.35293 0.35431 0.35512 0.35881 0.36063 0.36444 0.36510 0.36919 0.37245 0.37567 0.37803 0.38210 0.38734 0.39219 0.39878 0.41415 0.44024 0.44977 0.45633 0.46396 0.47630 0.48718 0.48996 0.49799 0.53297 0.54299 1.37066</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">2.726985304e-15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00004094 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="799">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.824399e-11</scalar>
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                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="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="103">6 8 9 13 16 17 24 25 28 29 30 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 67 68 69 70 71 72 73 78 83 84 86 87 88 89 90 91 96 97 99 100 101 102 103 104 2 3 4 5 7 10 11 12 14 15 18 19 20 21 22 23 31 32 33 37 41 45 49 53 63 64 65 66 80 81 82 85 93 94 95 98 26 27 58 59 60 61 62 79 92 57 76 74 75 77</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">18</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">26.7400000 11.8600000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">317.68227200 58.25539100</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">28.8000000 11.7900000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">252.47436600 36.08150300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">33.7000000 11.6600000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-18.52295500 -4.55766800</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">68</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">69</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">70</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">71</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">72</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">73</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">19</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">75</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">19</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">76</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">77</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">19</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">78</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">80</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">81</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">82</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">83</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">84</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">85</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">86</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">87</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">88</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">89</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">90</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">91</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">92</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">93</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">94</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">95</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">96</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">97</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">98</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">99</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">101</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">102</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">103</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </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=141</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">104</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(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2933388276</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">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C36H53ClK3N2NiO7P(3)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="Ni"
                                 id="a1"
                                 x3="-0.7758"
                                 y3="1.610518"
                                 z3="0.491779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.965327"
                                 y3="0.89513"
                                 z3="1.604254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.396178"
                                 y3="-0.114262"
                                 z3="2.966637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.958906"
                                 y3="0.009152"
                                 z3="2.047269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.331601"
                                 y3="-1.015956"
                                 z3="3.464298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.637336"
                                 y3="-0.140893"
                                 z3="3.291998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.654099"
                                 y3="-0.985281"
                                 z3="2.985088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.958057"
                                 y3="0.084891"
                                 z3="1.641749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.01808"
                                 y3="-1.7464"
                                 z3="4.201773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.229424"
                                 y3="1.979127"
                                 z3="0.625799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.519634"
                                 y3="2.376497"
                                 z3="0.281171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.724853"
                                 y3="3.438882"
                                 z3="-0.610432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.370435"
                                 y3="1.870804"
                                 z3="0.719396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.320066"
                                 y3="3.615946"
                                 z3="-0.713954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.578881"
                                 y3="4.074025"
                                 z3="-1.095301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.419975"
                                 y3="4.087832"
                                 z3="-1.083332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.640234"
                                 y3="4.914587"
                                 z3="-1.77478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.407354"
                                 y3="1.046723"
                                 z3="1.562329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.301719"
                                 y3="1.934531"
                                 z3="2.198468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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1.99345 1.99488 2.00186 2.01393 2.01965 2.02404 2.02554 2.02783 2.03292 2.03719 2.03799 2.04550 2.05124 2.06045 2.06080 2.06382 2.07273 2.08029 2.08257 2.08729 2.08979 2.09081 2.09376 2.09962 2.10198 2.10580 2.11793 2.13223 2.14742 2.14850 2.15898 2.16329 2.16518 2.17158 2.17291 2.17638 2.18258 2.18300 2.18825 2.19445 2.19761 2.19947 2.20584 2.21154 2.21626 2.22204 2.22641 2.23332 2.23483 2.24403 2.24647 2.24783 2.25070 2.25396 2.25510 2.25779 2.26388 2.26618 2.26762 2.27199 2.27374 2.27790 2.28781 2.28948 2.29313 2.29613 2.30432 2.30536 2.30776 2.31478 2.31980 2.32340 2.32719 2.33422 2.33637 2.34878 2.35009 2.35622 2.36553 2.36962 2.38958 2.39092 2.40451 2.42748 2.43874 2.45088 2.45651 2.46103 2.47254 2.47885 2.47937 2.48908 2.49736 2.49890 2.51841 2.53434 2.54025 2.54274 2.56230 2.58005 2.58745 2.59155 2.59500 2.60485 2.60718 2.61648 2.63486 2.64318 2.65011 2.66178 2.66824 2.67579 2.68027 2.68232 2.68685 2.69618 2.69826 2.70152 2.70846 2.71044 2.71307 2.71915 2.72042 2.72600 2.72897 2.73613 2.73997 2.76222 2.76518 2.76959 2.77049 2.78785 2.80939 2.81646 2.82752 2.83528 2.84873 2.86925 2.88844 2.88934 2.90631 2.91921 2.93994 2.95019 2.95770 2.96453 2.97523 3.00909 3.01084 3.04903 3.07801 3.08560 3.13016 3.25270 3.31902 3.36012 3.41029 3.48811 3.80834 6.10421 6.13474 6.13588 6.13811 6.17292 6.18511 6.18765 57.28659 57.35341 57.41459 70.53404</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.0896 -5.5148 5.5028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.3824</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-266.2496 -328.5223 -336.9248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.2475 3.9023 4.6551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">44.3160 -17.9568 -26.3592 -16.2475 3.9023 4.6551</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.1824 50.2631 -72.5964 181.8363 -30.4623 7.6078 54.9734 -164.2341 -104.2132 -9.9399</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23115.1668 -15090.4755 -8235.3043 277.0661 -110.3072 -577.0885 214.1422 98.8946 463.4879 -6167.1650 -5597.0055 -3524.0618 -55.9712 -164.0792 -152.5874</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C36H53ClK3N2NiO7P(3)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="Ni"
                                 id="a1"
                                 x3="-0.77558"
                                 y3="1.610232"
                                 z3="0.492216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.965553"
                                 y3="0.894885"
                                 z3="1.604197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.396559"
                                 y3="-0.11501"
                                 z3="2.966431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.959269"
                                 y3="0.008993"
                                 z3="2.047063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.332157"
                                 y3="-1.01657"
                                 z3="3.464005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.636968"
                                 y3="-0.141875"
                                 z3="3.291752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.654643"
                                 y3="-0.9856"
                                 z3="2.984767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.958415"
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                           <atom elementType="H"
                                 id="a88"
                                 x3="4.053996"
                                 y3="-2.675419"
                                 z3="-0.218773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a89"
                                 x3="5.371377"
                                 y3="-3.153051"
                                 z3="-1.296373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a90"
                                 x3="3.97286"
                                 y3="-4.982617"
                                 z3="0.352967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a91"
                                 x3="4.782111"
                                 y3="-5.470192"
                                 z3="-1.139491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a92"
                                 x3="-5.642806"
                                 y3="-0.841846"
                                 z3="-0.952861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a93"
                                 x3="-6.041435"
                                 y3="0.349091"
                                 z3="-0.22826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a94"
                                 x3="-6.473147"
                                 y3="-1.949595"
                                 z3="-0.556362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a95"
                                 x3="-7.246461"
                                 y3="-0.048847"
                                 z3="0.630393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a96"
                                 x3="-5.19894"
                                 y3="0.67368"
                                 z3="0.390125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a97"
                                 x3="-6.270878"
                                 y3="1.138365"
                                 z3="-0.951762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a98"
                                 x3="-7.046342"
                                 y3="-1.561408"
                                 z3="0.802706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a99"
                                 x3="-7.270528"
                                 y3="-2.095451"
                                 z3="-1.299544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a100"
                                 x3="-5.852054"
                                 y3="-2.851734"
                                 z3="-0.533281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a101"
                                 x3="-8.183586"
                                 y3="0.151466"
                                 z3="0.098464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a102"
                                 x3="-7.264656"
                                 y3="0.493365"
                                 z3="1.579656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a103"
                                 x3="-7.970214"
                                 y3="-2.09812"
                                 z3="1.037613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a104"
                                 x3="-6.312188"
                                 y3="-1.759542"
                                 z3="1.590741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a61" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a61" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a60 a73" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a66" order="S"/>
                           <bond atomRefs2="a63 a67" order="S"/>
                           <bond atomRefs2="a63 a78" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a64 a68" order="S"/>
                           <bond atomRefs2="a64 a69" order="S"/>
                           <bond atomRefs2="a65 a70" order="S"/>
                           <bond atomRefs2="a65 a71" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a66 a72" order="S"/>
                           <bond atomRefs2="a74 a59" order="S"/>
                           <bond atomRefs2="a74 a58" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a57" order="S"/>
                           <bond atomRefs2="a74 a79" order="S"/>
                           <bond atomRefs2="a75 a58" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a75 a61" order="S"/>
                           <bond atomRefs2="a75 a57" order="S"/>
                           <bond atomRefs2="a75 a92" order="S"/>
                           <bond atomRefs2="a75 a20" order="S"/>
                           <bond atomRefs2="a77 a59" order="S"/>
                           <bond atomRefs2="a77 a76" order="S"/>
                           <bond atomRefs2="a77 a61" order="S"/>
                           <bond atomRefs2="a77 a57" order="S"/>
                           <bond atomRefs2="a77 a79" order="S"/>
                           <bond atomRefs2="a79 a80" order="S"/>
                           <bond atomRefs2="a79 a81" order="S"/>
                           <bond atomRefs2="a80 a83" order="S"/>
                           <bond atomRefs2="a80 a84" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a81 a86" order="S"/>
                           <bond atomRefs2="a81 a87" order="S"/>
                           <bond atomRefs2="a81 a85" order="S"/>
                           <bond atomRefs2="a82 a88" order="S"/>
                           <bond atomRefs2="a82 a89" order="S"/>
                           <bond atomRefs2="a82 a85" order="S"/>
                           <bond atomRefs2="a85 a90" order="S"/>
                           <bond atomRefs2="a85 a91" order="S"/>
                           <bond atomRefs2="a92 a93" order="S"/>
                           <bond atomRefs2="a92 a94" order="S"/>
                           <bond atomRefs2="a93 a95" order="S"/>
                           <bond atomRefs2="a93 a97" order="S"/>
                           <bond atomRefs2="a93 a96" order="S"/>
                           <bond atomRefs2="a94 a100" order="S"/>
                           <bond atomRefs2="a94 a99" order="S"/>
                           <bond atomRefs2="a94 a98" order="S"/>
                           <bond atomRefs2="a95 a102" order="S"/>
                           <bond atomRefs2="a95 a98" order="S"/>
                           <bond atomRefs2="a95 a101" order="S"/>
                           <bond atomRefs2="a98 a104" order="S"/>
                           <bond atomRefs2="a98 a103" order="S"/>
                        </bondArray>
                        <formula concise="C36H53ClN2NiO7PK3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">814.8094610000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H24N2.C6H5.2C4H8O.C4H7O.Cl.3K.Ni.HO4P/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;;;;;;1-5(2,3)4/h7-12H,1-6H3;1-5H;2*1-4H2;3H,1-2,4H2;;;;;;1H/q-1;;;;;;;;;+1;/rC32H46ClK3N2NiO6P.C4H7O/c1-31(2,3)25-15-17-37-28(23-25)29-24-26(32(4,5)6)16-18-38(29)39-30-14-8-7-13-27(30)34(41-19-9-10-20-41)33-35-36(33,44(35)21-11-12-22-44)43(35)46(34,35,36,40,42(34)35)45(34,36)39;1-2-4-5-3-1/h7-8,13-18,23-24,27,40H,9-12,19-22H2,1-6H3;3H,1-2,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,41,45,49,53,5,15,3,14,4,11,7,12,2,10,31,32,26,27;23,21,22,19,20,18;82,85,80,81,79;95,98,93,94,92;65,64,66,63,62;76;74;75;77;1;60,58,59,61,57/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5);2*(1,2)(3,4);;;;;;;(2,3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20-1;1.3,2.3,3.3,4.3,5.3,6.2;;;3.3;;;;;;2.1,3.1,4.1,5.4/rA:104nNiC3C3C3C3HC3HHC3C3C3HC3C3HHC3C3CC3C3C3HHN2NHHHCCCHHHCHHHCHHHCHHHCHHHCHHHP7O3O3OO4OCCCC3HHHHHHHK6K6ClK6HO4CCCHHCHHHHHHO3CCCHHCHHHHHH/rB:;;s2;s3;s3;s4s5;s4;s5;s2;s10;s11;s11;;s12s14;s14;s15;s1;s18;s18;s19;s20;s21s22;s21;s22;s2s3;s1s10s14;s20;s23;s19;s7;s12;s31;s33;s33;s33;s31;s37;s37;s37;s31;s41;s41;s41;s32;s45;s45;s45;s32;s49;s49;s49;s32;s53;s53;s53;;s57;s57;s57;s1s57;;s62;s63;s64;s62s65;s63;s64;s64;s65;s65;s66;s60;s57s58s59;s20s57s58s61;s74s75;s57s59s61s74s76;s63;s74s77;s79;s79;s80;s80;s80;s81s82;s81;s81;s82;s82;s85;s85;s75;s92;s92;s93;s93;s93;s94s95;s94;s94;s95;s95;s98;s98;/rC:-.7756,1.6102,.4922;1.9656,.8949,1.6042;.3966,-.115,2.9664;2.9593,.009,2.0471;1.3322,-1.0166,3.464;-.637,-.1419,3.2918;2.6546,-.9856,2.9848;3.9584,.085,1.6416;1.0188,-1.7471,4.2014;2.2295,1.9792,.626;3.5196,2.3766,.2811;3.7246,3.4393,-.6102;4.3705,1.8707,.7188;1.3198,3.6167,-.7128;2.5785,4.0748,-1.0944;.4196,4.0888,-1.0816;2.6397,4.9156,-1.7735;-2.4073,1.0468,1.5627;-3.3014,1.9349,2.1987;-2.6613,-.3216,1.8095;-4.3684,1.5029,2.9982;-3.7245,-.781,2.598;-4.591,.1374,3.198;-5.028,2.2324,3.4657;-3.8716,-1.8498,2.7472;.6929,.8038,2.0368;1.1369,2.5874,.1171;-1.9845,-1.0652,1.3869;-5.4195,-.2042,3.8137;-3.1626,3.0053,2.0697;3.67,-2.0335,3.4489;5.1462,3.854,-.9931;5.0711,-1.7904,2.8669;5.0751,-1.8472,1.7724;5.4699,-.8139,3.1639;5.7569,-2.5586,3.2396;3.7637,-2.011,4.9891;4.096,-1.0295,5.3458;2.8026,-2.2374,5.4617;4.4881,-2.7604,5.3271;3.1782,-3.4228,2.9819;2.1795,-3.6545,3.367;3.1516,-3.4781,1.8868;3.865,-4.2021,3.3319;5.8611,2.6477,-1.6402;5.9286,1.7973,-.9533;5.3305,2.3159,-2.54;6.881,2.9287,-1.9276;5.9061,4.2823,.2808;5.413,5.1335,.7641;5.969,3.4679,1.0102;6.9286,4.5815,.0226;5.1577,5.0229,-1.9898;4.6417,4.7662,-2.9216;4.6868,5.9193,-1.5707;6.193,5.278,-2.2407;-.1194,-.0224,-2.1206;-1.2313,-.6929,-2.9734;1.2212,-.7853,-2.269;.0089,1.523,-2.4621;-.5531,-.0872,-.5787;-1.7543,3.821,-.0271;-2.9376,4.6271,-.0552;-4.05,3.7579,-.6787;-3.2719,2.5946,-1.355;-1.7964,2.9888,-1.232;-3.1523,4.9597,.9652;-4.6403,4.3375,-1.3959;-4.7318,3.3795,.0895;-3.5606,2.445,-2.4016;-3.4736,1.6673,-.8133;-1.5755,3.6773,-2.0749;-.75,2.0915,-1.7501;.0285,-2.9448,-3.4021;-2.9878,-1.1899,-1.1462;-1.4981,-3.9738,-.8214;.8974,-2.2093,.0147;-2.7474,5.5162,-.678;2.2066,-3.8077,-1.9312;3.3957,-3.0531,-2.2446;2.6502,-5.0746,-1.4066;4.3182,-3.3292,-1.0598;3.8342,-3.4296,-3.1815;3.0814,-2.0155,-2.3683;4.0152,-4.8093,-.7256;1.8739,-5.4329,-.7254;2.7496,-5.7931,-2.2308;4.054,-2.6754,-.2188;5.3714,-3.1531,-1.2964;3.9729,-4.9826,.353;4.7821,-5.4702,-1.1395;-5.6428,-.8418,-.9529;-6.0414,.3491,-.2283;-6.4731,-1.9496,-.5564;-7.2465,-.0488,.6304;-5.1989,.6737,.3901;-6.2709,1.1384,-.9518;-7.0463,-1.5614,.8027;-7.2705,-2.0955,-1.2995;-5.8521,-2.8517,-.5333;-8.1836,.1515,.0985;-7.2647,.4934,1.5797;-7.9702,-2.0981,1.0376;-6.3122,-1.7595,1.5907;/R:/0/N:33,37,41,45,49,53,23,21,95,98,82,85,22,19,5,15,3,14,93,94,80,81,4,11,7,12,20,2,10,18,31,32,76,75,74,77,26,27,1,60,92,58,59,79,61,57;65,64,66,63,62/E:(1,2,3)(4,5,6)(9,10)(11,12)(19,20)(21,22);/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3,26.3,28.3,29.3,30.3,34.6,35.6,36.6,37.2,41.3,42.3,43.3,44.4,45.4,46.7;3.3</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0557039 0.0394680 0.0328089</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= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 885 884 885 885 885 MxSgAt= 104 MxSgA2= 104.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 886 884 885 885 886 MxSgAt= 104 MxSgA2= 104.</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.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0071</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   104.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    105 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">32771 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421772800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 84.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 820000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 315 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">310 vectors produced by pass 0 Test12= 2.93D-13 1.00D-09 XBig12= 4.89D-01 1.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">309 vectors produced by pass 1 Test12= 2.93D-13 1.00D-09 XBig12= 2.99D-01 4.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">309 vectors produced by pass 2 Test12= 2.93D-13 1.00D-09 XBig12= 2.77D-03 5.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">309 vectors produced by pass 3 Test12= 2.93D-13 1.00D-09 XBig12= 1.10D-05 2.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">309 vectors produced by pass 4 Test12= 2.93D-13 1.00D-09 XBig12= 6.89D-08 2.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 5 Test12= 2.93D-13 1.00D-09 XBig12= 2.97D-10 9.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 6 Test12= 2.93D-13 1.00D-09 XBig12= 1.06D-12 5.80D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 7 Test12= 2.93D-13 1.00D-09 XBig12= 8.18D-15 3.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 8 Test12= 2.93D-13 1.00D-09 XBig12= 1.25D-15 1.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 9 Test12= 2.93D-13 1.00D-09 XBig12= 3.04D-15 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 10 Test12= 2.93D-13 1.00D-09 XBig12= 6.42D-15 4.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 11 Test12= 2.93D-13 1.00D-09 XBig12= 1.08D-15 1.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 12 Test12= 2.93D-13 1.00D-09 XBig12= 2.09D-15 2.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 13 Test12= 2.93D-13 1.00D-09 XBig12= 5.37D-15 3.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 14 Test12= 2.93D-13 1.00D-09 XBig12= 2.27D-15 2.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 15 Test12= 2.93D-13 1.00D-09 XBig12= 3.23D-15 2.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 16 Test12= 2.93D-13 1.00D-09 XBig12= 2.38D-15 2.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 17 Test12= 2.93D-13 1.00D-09 XBig12= 1.48D-15 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 18 Test12= 2.93D-13 1.00D-09 XBig12= 1.01D-15 2.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 19 Test12= 2.93D-13 1.00D-09 XBig12= 5.76D-16 2.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 20 Test12= 2.93D-13 1.00D-09 XBig12= 6.05D-16 1.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 21 Test12= 2.93D-13 1.00D-09 XBig12= 1.44D-15 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 22 Test12= 2.93D-13 1.00D-09 XBig12= 1.57D-15 2.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 23 Test12= 2.93D-13 1.00D-09 XBig12= 1.56D-15 2.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 24 Test12= 2.93D-13 1.00D-09 XBig12= 7.64D-16 1.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 25 Test12= 2.93D-13 1.00D-09 XBig12= 9.48D-16 1.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 26 Test12= 2.93D-13 1.00D-09 XBig12= 2.20D-15 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 27 Test12= 2.93D-13 1.00D-09 XBig12= 1.33D-15 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 28 Test12= 2.93D-13 1.00D-09 XBig12= 2.20D-15 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 29 Test12= 2.93D-13 1.00D-09 XBig12= 2.24D-15 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 30 Test12= 2.93D-13 1.00D-09 XBig12= 1.67D-15 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 31 Test12= 2.93D-13 1.00D-09 XBig12= 1.71D-15 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 32 Test12= 2.93D-13 1.00D-09 XBig12= 2.20D-15 2.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 33 Test12= 2.93D-13 1.00D-09 XBig12= 2.00D-15 3.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 34 Test12= 2.93D-13 1.00D-09 XBig12= 2.11D-15 5.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 35 Test12= 2.93D-13 1.00D-09 XBig12= 1.74D-15 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 36 Test12= 2.93D-13 1.00D-09 XBig12= 1.48D-15 2.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 37 Test12= 2.93D-13 1.00D-09 XBig12= 7.67D-16 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.66D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 2025 with 315 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.75642158e+00 -2.16969935e+00 2.16495265e+00</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="104">28 6 6 6 6 1 6 1 1 6 6 6 1 6 6 1 1 6 6 6 6 6 6 1 1 7 7 1 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 15 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 19 19 17 19 1 8 6 6 6 1 1 6 1 1 1 1 1 1 8 6 6 6 1 1 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006981 -0.000007706 0.000005700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000872 0.000001226 0.000001506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002437 -0.000000030 -0.000000543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000069 -0.000000818 0.000000324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002654 0.000001526 0.000001137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001128 0.000001287 0.000000369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001651 0.000001073 0.000001932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000208 -0.000001567 0.000001354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000441 -0.000001577 0.000001534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000908 -0.000001485 -0.000003772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000987 -0.000001126 -0.000001674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001000 -0.000002681 -0.000000024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002008 -0.000001969 0.000000108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003103 0.000000738 -0.000001992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002330 -0.000002692 -0.000001731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003161 0.000000486 0.000002530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002567 -0.000001545 -0.000001171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000021 0.000004602 0.000000273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002198 0.000002713 0.000000554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005352 0.000003637 0.000001724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000819 0.000003369 -0.000000304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000095 0.000004114 -0.000000041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000478 0.000003334 0.000000570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001073 0.000003887 -0.000000470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001332 0.000002846 0.000000258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001077 -0.000002420 0.000001387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000271 0.000007484 0.000000814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001413 0.000000865 0.000000119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000312 0.000004174 0.000000113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001570 0.000002180 -0.000000871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003820 -0.000002400 -0.000001942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002468 -0.000002895 -0.000001870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000185 -0.000002442 0.000001843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003100 -0.000003197 -0.000003345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000550 -0.000001263 0.000000638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001663 -0.000002195 0.000001391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001710 -0.000001542 -0.000001194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000436 -0.000001020 0.000000306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002378 0.000001006 -0.000000674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001286 -0.000000609 0.000000996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005581 -0.000000132 0.000004038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000860 -0.000000727 0.000001396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003281 0.000002288 0.000009072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001794 -0.000001386 -0.000000960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001794 -0.000003621 -0.000000690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000596 -0.000003542 -0.000000513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001159 -0.000003537 -0.000000536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001372 -0.000004228 -0.000000697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002350 -0.000003428 -0.000000863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002671 -0.000002567 -0.000001141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001732 -0.000003368 -0.000001217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002397 -0.000003847 -0.000001126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003153 -0.000003635 -0.000000862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002501 -0.000003340 -0.000001402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003018 -0.000002776 -0.000001377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002611 -0.000004025 -0.000001137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002722 0.000000576 -0.000001027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001694 0.000000509 0.000001751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000702 -0.000001807 0.000003478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000389 -0.000001976 0.000000347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002732 -0.000002204 -0.000005519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002147 0.000003354 -0.000001257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000603 0.000002352 0.000000897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002115 0.000003349 -0.000002072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000651 0.000001986 -0.000000053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000391 -0.000003517 -0.000004278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002557 0.000002361 -0.000001108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003145 0.000002309 -0.000001996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002949 0.000003243 -0.000000804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001450 0.000001357 -0.000000339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000568 0.000003821 0.000000494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000869 0.000000224 -0.000003046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002574 0.000002375 -0.000001479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001558 0.000000390 0.000003648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000373 0.000001333 -0.000002655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001515 0.000000831 0.000000312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005746 -0.000005630 -0.000006483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003216 0.000001389 -0.000001581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002932 -0.000002179 0.000005615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001102 -0.000005809 -0.000008020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000982 0.000002187 0.000000387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004204 -0.000002430 0.000002229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001060 -0.000002847 0.000001804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002899 -0.000002454 -0.000000194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005702 -0.000003974 0.000004513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003695 0.000001495 -0.000000056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004520 -0.000004104 0.000003009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000895 -0.000002762 0.000001894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001371 -0.000002938 0.000002675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000223 -0.000004403 -0.000000483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004147 -0.000001369 -0.000001112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003961 0.000008668 -0.000002474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001698 0.000000883 0.000004839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000090 0.000000416 -0.000002435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000016 0.000005335 0.000000802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000497 0.000001807 -0.000000366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000663 0.000004118 0.000000021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001940 0.000003912 0.000001173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000414 0.000003183 0.000000358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001851 0.000003168 0.000001407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000525 0.000003687 -0.000000786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000791 0.000005357 -0.000000489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001623 0.000005285 0.000000726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001297 0.000003645 -0.000000107</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.000009072</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000002614</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-4812.71995656891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996191967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005350759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996196136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996197860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4812.71996198595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000393</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">-4812.71996199</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0071</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.732619424668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.164709172415e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.195620991862e+04</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= 13421772800 LenX= 13419979358 LenY= 13419100452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0071</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT538555.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-01-12T14:54:45.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="224">-129.72171 -129.71743 -129.69439 -101.42268 -77.12687 -19.15544 -19.13961 -19.12120 -19.05583 -19.05461 -19.03382 -19.02896 -14.35341 -14.34794 -13.15993 -13.15680 -13.13362 -10.50165 -10.50147 -10.50123 -10.49843 -10.49824 -10.49792 -10.47530 -10.47521 -10.47455 -10.24249 -10.23444 -10.22581 -10.22236 -10.21869 -10.21626 -10.21569 -10.21474 -10.21026 -10.20720 -10.20688 -10.20049 -10.19939 -10.19825 -10.19758 -10.19135 -10.18568 -10.17828 -10.17671 -10.17303 -10.16914 -10.16898 -10.16686 -10.16673 -10.16448 -10.16312 -10.16295 -10.16268 -10.16213 -10.15930 -10.15853 -10.15399 -10.15349 -10.15157 -10.14565 -10.12834 -9.35139 -7.10850 -7.10848 -7.10826 -6.58022 -4.74421 -4.74316 -4.74249 -4.21740 -2.70634 -2.70377 -2.69669 -1.33030 -1.32739 -1.30587 -1.03839 -1.02235 -0.99903 -0.97137 -0.96361 -0.94505 -0.88569 -0.86747 -0.85374 -0.84885 -0.83994 -0.82038 -0.80099 -0.78348 -0.77766 -0.77377 -0.77360 -0.74805 -0.74697 -0.73380 -0.72800 -0.71637 -0.71103 -0.70710 -0.69760 -0.69558 -0.69431 -0.69411 -0.69303 -0.69130 -0.69005 -0.68787 -0.68706 -0.68263 -0.68039 -0.67358 -0.67183 -0.66870 -0.65550 -0.65329 -0.62413 -0.61311 -0.59601 -0.58960 -0.58572 -0.58288 -0.57316 -0.56945 -0.56670 -0.56309 -0.55401 -0.53595 -0.51990 -0.50610 -0.50051 -0.49990 -0.49354 -0.48961 -0.48716 -0.48163 -0.48104 -0.47607 -0.47572 -0.45850 -0.45278 -0.45005 -0.44939 -0.44634 -0.44490 -0.44049 -0.43653 -0.43263 -0.42948 -0.42821 -0.42661 -0.42638 -0.42468 -0.41924 -0.41609 -0.41301 -0.41122 -0.40541 -0.40141 -0.39840 -0.39561 -0.39076 -0.38984 -0.38621 -0.38445 -0.38115 -0.37967 -0.37405 -0.37208 -0.36844 -0.36817 -0.36576 -0.36013 -0.35809 -0.35760 -0.35463 -0.35242 -0.34932 -0.34642 -0.34476 -0.34159 -0.34054 -0.33913 -0.33735 -0.33282 -0.33145 -0.32879 -0.32692 -0.32506 -0.32396 -0.32223 -0.32132 -0.31777 -0.31596 -0.31143 -0.30916 -0.30797 -0.30270 -0.29862 -0.29643 -0.29417 -0.28515 -0.28360 -0.27640 -0.26724 -0.26480 -0.26109 -0.25584 -0.25082 -0.24766 -0.24742 -0.24562 -0.24414 -0.24292 -0.24010 -0.23595 -0.22845 -0.22655 -0.21658 -0.19688 -0.19485 -0.18149 -0.16817</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="657">-0.06242 -0.03379 -0.02064 -0.00971 0.00054 0.00552 0.00711 0.01432 0.01819 0.01922 0.02248 0.02302 0.02420 0.02555 0.03263 0.03700 0.04142 0.04974 0.05367 0.06804 0.06967 0.07869 0.08278 0.08991 0.09287 0.09960 0.10124 0.10292 0.10644 0.10799 0.11357 0.11582 0.11930 0.12132 0.12424 0.12798 0.12966 0.13080 0.13485 0.13755 0.13835 0.14092 0.14264 0.14771 0.15077 0.15499 0.15632 0.15722 0.15955 0.16023 0.16096 0.16298 0.16343 0.16785 0.16887 0.17082 0.17292 0.17408 0.17679 0.17847 0.17953 0.18098 0.18279 0.18455 0.18805 0.19075 0.19316 0.19467 0.19610 0.19768 0.19922 0.19983 0.20171 0.20430 0.20814 0.20892 0.21077 0.21174 0.21486 0.21693 0.21923 0.22230 0.22288 0.22478 0.22606 0.22837 0.22859 0.23167 0.23373 0.23599 0.24122 0.24145 0.24367 0.24460 0.24818 0.24880 0.24940 0.25261 0.25448 0.25628 0.25998 0.26216 0.26491 0.26702 0.26812 0.27015 0.27248 0.27770 0.28002 0.28682 0.28851 0.28928 0.29109 0.29648 0.29799 0.30334 0.30524 0.30670 0.30800 0.31315 0.31581 0.31887 0.32265 0.32493 0.32976 0.33457 0.33938 0.34028 0.34408 0.34636 0.35260 0.35530 0.36109 0.36573 0.36893 0.37368 0.37980 0.38444 0.38569 0.39406 0.39770 0.40192 0.40592 0.41137 0.41415 0.42432 0.42795 0.43847 0.43946 0.44822 0.45307 0.46084 0.47294 0.48188 0.48740 0.49161 0.49448 0.50266 0.50562 0.50897 0.50938 0.51399 0.51832 0.52237 0.53136 0.53279 0.53691 0.54078 0.54678 0.54875 0.55495 0.55699 0.55925 0.56623 0.57080 0.57172 0.57532 0.57710 0.58016 0.58193 0.58589 0.58846 0.59084 0.59235 0.59662 0.59833 0.59971 0.60421 0.60603 0.60676 0.60769 0.61355 0.61791 0.62326 0.62500 0.62712 0.63112 0.63208 0.63448 0.64108 0.64240 0.64469 0.64630 0.65118 0.65255 0.66132 0.66348 0.66665 0.67254 0.67485 0.67790 0.67995 0.68279 0.68524 0.69036 0.69086 0.69333 0.69452 0.70327 0.70810 0.71448 0.72034 0.72326 0.72474 0.72742 0.73172 0.73392 0.73687 0.74019 0.74682 0.74950 0.75287 0.75612 0.75848 0.76480 0.77046 0.77305 0.77694 0.78549 0.79434 0.79536 0.79886 0.80871 0.81339 0.82280 0.82650 0.83274 0.83534 0.83738 0.83986 0.84484 0.84679 0.84735 0.85085 0.85491 0.85839 0.86131 0.86519 0.86638 0.87103 0.87164 0.87482 0.87866 0.88037 0.88282 0.88408 0.89045 0.89143 0.89521 0.89719 0.89875 0.90040 0.90153 0.90293 0.90816 0.91114 0.91362 0.91485 0.91907 0.92388 0.92421 0.92770 0.93141 0.93248 0.93465 0.93896 0.94050 0.94273 0.94484 0.94636 0.94871 0.95199 0.95318 0.95724 0.95767 0.95985 0.96201 0.96715 0.96895 0.97214 0.97298 0.97574 0.97830 0.98288 0.98315 0.98659 0.99145 0.99488 0.99746 0.99857 1.00273 1.00460 1.00647 1.00918 1.01068 1.01535 1.01767 1.02343 1.02727 1.03091 1.03310 1.03884 1.04748 1.05211 1.05954 1.06570 1.07428 1.07769 1.09111 1.09432 1.10101 1.10539 1.10642 1.11055 1.11516 1.12079 1.12319 1.12588 1.13081 1.13505 1.14132 1.14550 1.15147 1.15455 1.15862 1.17226 1.17582 1.17869 1.18067 1.18633 1.18988 1.19618 1.20027 1.20436 1.20718 1.21182 1.22048 1.22337 1.22991 1.24048 1.24349 1.24635 1.24861 1.25394 1.25803 1.26740 1.26922 1.27992 1.28634 1.29077 1.29643 1.31000 1.31775 1.32947 1.33389 1.33713 1.34004 1.34684 1.35185 1.36161 1.36607 1.37247 1.38626 1.39310 1.39841 1.40403 1.40906 1.41457 1.42036 1.42756 1.43478 1.43633 1.44431 1.44472 1.45653 1.45729 1.46581 1.47310 1.47436 1.48888 1.49267 1.49751 1.50248 1.50903 1.51444 1.51958 1.52375 1.53114 1.53321 1.53909 1.53975 1.54454 1.55084 1.56228 1.57331 1.58283 1.58895 1.59711 1.60472 1.61999 1.62967 1.64136 1.64951 1.65241 1.65978 1.66045 1.66929 1.67487 1.68445 1.68963 1.70108 1.70317 1.71870 1.72403 1.72981 1.73018 1.74050 1.74470 1.74805 1.75584 1.77004 1.78080 1.78193 1.78663 1.79914 1.81160 1.81318 1.81949 1.82193 1.82357 1.83106 1.83824 1.84205 1.84396 1.84895 1.85765 1.85988 1.86353 1.86743 1.86942 1.87067 1.87250 1.87668 1.87991 1.88508 1.88789 1.89383 1.89545 1.90031 1.90357 1.90986 1.91275 1.91605 1.91858 1.92302 1.92968 1.93278 1.93545 1.93958 1.94499 1.94590 1.95222 1.96540 1.96933 1.97545 1.97892 1.98526 1.99035 1.99412 2.00193 2.01381 2.01929 2.02343 2.02517 2.02726 2.03225 2.03618 2.03785 2.04409 2.04988 2.05989 2.06062 2.06298 2.07236 2.08024 2.08215 2.08643 2.08959 2.08991 2.09353 2.09923 2.10178 2.10551 2.11789 2.12705 2.14674 2.14797 2.15886 2.16136 2.16458 2.17142 2.17193 2.17607 2.18223 2.18240 2.18754 2.19297 2.19755 2.19782 2.20447 2.21089 2.21444 2.22148 2.22602 2.23169 2.23317 2.24354 2.24584 2.24725 2.25055 2.25364 2.25496 2.25759 2.26362 2.26562 2.26715 2.27184 2.27346 2.27756 2.28702 2.28891 2.29291 2.29621 2.30336 2.30471 2.30729 2.31307 2.31939 2.32236 2.32693 2.33360 2.33615 2.34798 2.35006 2.35574 2.36446 2.36752 2.38926 2.39054 2.40292 2.42750 2.43441 2.44823 2.45628 2.46030 2.47004 2.47871 2.47916 2.48812 2.49496 2.49889 2.51824 2.53387 2.54002 2.54255 2.56222 2.57879 2.58732 2.59141 2.59397 2.60440 2.60580 2.61587 2.63430 2.64213 2.64949 2.66059 2.66742 2.67476 2.67922 2.68080 2.68546 2.69475 2.69659 2.70106 2.70778 2.70982 2.71233 2.71870 2.71990 2.72551 2.72870 2.73589 2.73945 2.76079 2.76380 2.76868 2.77025 2.78729 2.80754 2.81507 2.82348 2.83039 2.84637 2.86835 2.88562 2.88840 2.90473 2.91721 2.93923 2.94876 2.95692 2.96022 2.97240 2.98088 3.00728 3.04727 3.06942 3.08022 3.10622 3.21303 3.31471 3.35958 3.40636 3.48759 3.75715 6.05759 6.06707 6.06862 6.07514 6.08100 6.08305 6.09152 57.17925 57.24069 57.30043 70.54282</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">776.826 -11.500 755.971 -58.940 -95.604 675.572</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.75744626e+00 -2.17140008e+00 2.16523683e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.0922 -5.5191 5.5035</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.3865</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-266.2640 -328.5126 -336.9296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.2502 3.9113 4.6460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">44.3047 -17.9439 -26.3608 -16.2502 3.9113 4.6460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.0966 50.1939 -72.6265 181.9362 -30.4856 7.6379 54.9773 -164.2258 -104.1421 -9.9502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23115.6634 -15091.3866 -8234.4430 277.0858 -111.1685 -577.1294 213.9006 97.9310 463.4247 -6167.5439 -5596.9180 -3524.3048 -55.9906 -164.3821 -152.6105</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="659">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="659">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="659">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="224">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="222">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,41,45,49,53,5,15,3,14,4,11,7,12,2,10,31,32,26,27;23,21,22,19,20,18;82,85,80,81,79;95,98,93,94,92;65,64,66,63,62;76;74;75;77;1;60,58,59,61,57/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5);2*(1,2)(3,4);;;;;;;(2,3,4)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20-1;1.3,2.3,3.3,4.3,5.3,6.2;;;3.3;;;;;;2.1,3.1,4.1,5.4/rA:104nNiC3C3C3C3HC3HHC3C3C3HC3C3HHC3C3CC3C3C3HHN2NHHHCCCHHHCHHHCHHHCHHHCHHHCHHHP7O3O3OO4OCCCC3HHHHHHHK6K6ClK6HO4CCCHHCHHHHHHO3CCCHHCHHHHHH/rB:;;s2;s3;s3;s4s5;s4;s5;s2;s10;s11;s11;;s12s14;s14;s15;s1;s18;s18;s19;s20;s21s22;s21;s22;s2s3;s1s10s14;s20;s23;s19;s7;s12;s31;s33;s33;s33;s31;s37;s37;s37;s31;s41;s41;s41;s32;s45;s45;s45;s32;s49;s49;s49;s32;s53;s53;s53;;s57;s57;s57;s1s57;;s62;s63;s64;s62s65;s63;s64;s64;s65;s65;s66;s60;s57s58s59;s20s57s58s61;s74s75;s57s59s61s74s76;s63;s74s77;s79;s79;s80;s80;s80;s81s82;s81;s81;s82;s82;s85;s85;s75;s92;s92;s93;s93;s93;s94s95;s94;s94;s95;s95;s98;s98;/rC:-.7756,1.6102,.4922;1.9656,.8949,1.6042;.3966,-.115,2.9664;2.9593,.009,2.0471;1.3322,-1.0166,3.464;-.637,-.1419,3.2918;2.6546,-.9856,2.9848;3.9584,.085,1.6416;1.0188,-1.7471,4.2014;2.2295,1.9792,.626;3.5196,2.3766,.2811;3.7246,3.4393,-.6102;4.3705,1.8707,.7188;1.3198,3.6167,-.7128;2.5785,4.0748,-1.0944;.4196,4.0888,-1.0816;2.6397,4.9156,-1.7735;-2.4073,1.0468,1.5627;-3.3014,1.9349,2.1987;-2.6613,-.3216,1.8095;-4.3684,1.5029,2.9982;-3.7245,-.781,2.598;-4.591,.1374,3.198;-5.028,2.2324,3.4657;-3.8716,-1.8498,2.7472;.6929,.8038,2.0368;1.1369,2.5874,.1171;-1.9845,-1.0652,1.3869;-5.4195,-.2042,3.8137;-3.1626,3.0053,2.0697;3.67,-2.0335,3.4489;5.1462,3.854,-.9931;5.0711,-1.7904,2.8669;5.0751,-1.8472,1.7724;5.4699,-.8139,3.1639;5.7569,-2.5586,3.2396;3.7637,-2.011,4.9891;4.096,-1.0295,5.3458;2.8026,-2.2374,5.4617;4.4881,-2.7604,5.3271;3.1782,-3.4228,2.9819;2.1795,-3.6545,3.367;3.1516,-3.4781,1.8868;3.865,-4.2021,3.3319;5.8611,2.6477,-1.6402;5.9286,1.7973,-.9533;5.3305,2.3159,-2.54;6.881,2.9287,-1.9276;5.9061,4.2823,.2808;5.413,5.1335,.7641;5.969,3.4679,1.0102;6.9286,4.5815,.0226;5.1577,5.0229,-1.9898;4.6417,4.7662,-2.9216;4.6868,5.9193,-1.5707;6.193,5.278,-2.2407;-.1194,-.0224,-2.1206;-1.2313,-.6929,-2.9734;1.2212,-.7853,-2.269;.0089,1.523,-2.4621;-.5531,-.0872,-.5787;-1.7543,3.821,-.0271;-2.9376,4.6271,-.0552;-4.05,3.7579,-.6787;-3.2719,2.5946,-1.355;-1.7964,2.9888,-1.232;-3.1523,4.9597,.9652;-4.6403,4.3375,-1.3959;-4.7318,3.3795,.0895;-3.5606,2.445,-2.4016;-3.4736,1.6673,-.8133;-1.5755,3.6773,-2.0749;-.75,2.0915,-1.7501;.0285,-2.9448,-3.4021;-2.9878,-1.1899,-1.1462;-1.4981,-3.9738,-.8214;.8974,-2.2093,.0147;-2.7474,5.5162,-.678;2.2066,-3.8077,-1.9312;3.3957,-3.0531,-2.2446;2.6502,-5.0746,-1.4066;4.3182,-3.3292,-1.0598;3.8342,-3.4296,-3.1815;3.0814,-2.0155,-2.3683;4.0152,-4.8093,-.7256;1.8739,-5.4329,-.7254;2.7496,-5.7931,-2.2308;4.054,-2.6754,-.2188;5.3714,-3.1531,-1.2964;3.9729,-4.9826,.353;4.7821,-5.4702,-1.1395;-5.6428,-.8418,-.9529;-6.0414,.3491,-.2283;-6.4731,-1.9496,-.5564;-7.2465,-.0488,.6304;-5.1989,.6737,.3901;-6.2709,1.1384,-.9518;-7.0463,-1.5614,.8027;-7.2705,-2.0955,-1.2995;-5.8521,-2.8517,-.5333;-8.1836,.1515,.0985;-7.2647,.4934,1.5797;-7.9702,-2.0981,1.0376;-6.3122,-1.7595,1.5907;/R:/0/N:33,37,41,45,49,53,23,21,95,98,82,85,22,19,5,15,3,14,93,94,80,81,4,11,7,12,20,2,10,18,31,32,76,75,74,77,26,27,1,60,92,58,59,79,61,57;65,64,66,63,62/E:(1,2,3)(4,5,6)(9,10)(11,12)(19,20)(21,22);/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,23.3,24.3,25.3,26.3,28.3,29.3,30.3,34.6,35.6,36.6,37.2,41.3,42.3,43.3,44.4,45.4,46.7;3.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Ni(II)(dtbbpy)(Ph)(Cl)(THF)3(K3PO4)</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">58 12 12 12 12 1 12 1 1 12 12 12 1 12 12 1 1 12 12 12 12 12 12 1 1 14 14 1 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 31 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 39 39 35 39 1 16 12 12 12 1 1 12 1 1 1 1 1 1 16 12 12 12 1 1 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="104">57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 38.9637079 38.9637079 34.9688527 38.9637079 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">0 0 0 0 0 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 2 2 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 3 3 3 3 1 0 0 0 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="104">16.3800000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 22.4200000 22.4200000 14.2400000 22.4200000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF3-TS1-C2-2e-t2.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 10 10 11 11 12 12 14 14 14 15 16 18 18 19 19 20 20 20 21 21 22 22 23 28 31 31 31 32 32 32 33 33 33 37 37 37 41 41 41 43 45 45 45 49 49 49 53 53 53 57 57 57 57 57 57 57 58 58 59 59 60 61 61 62 62 63 63 63 64 64 64 65 65 65 66 66 74 74 74 74 75 75 75 76 77 79 79 80 80 80 81 81 81 82 82 82 85 85 92 92 93 93 93 94 94 94 95 95 95 98 98</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">18 26 27 61 4 10 26 5 6 26 7 8 7 9 31 11 27 12 13 15 32 15 16 27 17 72 19 20 21 30 22 28 75 23 24 23 25 29 75 33 37 41 45 49 53 34 35 36 38 39 40 42 43 44 90 46 47 48 50 51 52 54 55 56 58 59 60 61 74 75 77 74 75 74 77 73 75 77 63 66 64 67 78 65 68 69 66 70 71 72 73 75 76 77 79 76 77 92 77 79 80 81 82 83 84 85 86 87 85 88 89 90 91 93 94 95 96 97 98 99 100 98 101 102 103 104</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="126">2.0312 2.2787 2.1802 2.0193 1.403 1.484 1.3473 1.3913 1.0839 1.3402 1.4005 1.081 1.407 1.0843 1.5312 1.3933 1.35 1.402 1.0824 1.3971 1.5296 1.3928 1.0813 1.3347 1.0826 2.2664 1.4117 1.4135 1.4015 1.087 1.4012 1.0907 3.0979 1.3979 1.089 1.3979 1.0891 1.0873 2.7274 1.5364 1.5433 1.5459 1.5443 1.5438 1.5362 1.096 1.0958 1.0952 1.0959 1.0946 1.0958 1.0951 1.0969 1.0961 2.3001 1.0953 1.096 1.0963 1.0961 1.0951 1.0963 1.0957 1.0958 1.0954 1.5535 1.5496 1.5878 1.6031 3.1944 3.2466 3.2212 2.6157 2.5828 2.7148 2.7107 1.1858 2.7323 2.6381 1.432 1.465 1.5433 1.0946 1.1021 1.5544 1.095 1.0946 1.5321 1.096 1.0928 1.1105 1.4727 4.1553 3.17 3.6014 2.7663 3.1741 4.1812 2.6847 3.0905 2.8381 1.4428 1.4411 1.5268 1.1008 1.0912 1.5483 1.0931 1.0979 1.5473 1.0975 1.0937 1.0933 1.0937 1.4499 1.4401 1.5322 1.0943 1.095 1.5252 1.0997 1.0955 1.5354 1.096 1.0934 1.094 1.0951</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="260">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="260">18 18 18 26 26 27 4 4 10 5 5 6 2 2 7 3 3 7 4 4 5 2 2 11 10 10 12 11 11 15 15 15 16 12 12 14 14 1 1 19 18 18 21 18 18 18 22 22 19 19 23 20 20 23 21 21 22 1 1 2 1 1 10 7 7 7 33 33 37 12 12 12 45 45 49 31 31 31 34 34 35 31 31 31 38 38 39 31 31 31 42 42 43 41 32 32 32 46 46 47 32 32 32 50 50 51 32 32 32 54 54 55 58 58 58 58 59 59 59 60 60 60 60 61 57 1 1 1 63 62 62 62 64 64 67 63 63 63 65 65 68 64 64 64 66 66 70 62 62 62 65 65 72 16 60 57 57 58 58 58 58 59 59 59 75 76 20 20 20 20 20 20 20 28 28 28 28 28 28 28 57 57 58 58 58 58 61 61 61 74 76 77 57 57 59 59 59 59 61 61 61 75 76 74 74 77 77 80 79 79 79 82 82 83 79 79 79 85 85 86 80 80 80 85 85 88 81 81 81 82 82 90 43 75 75 93 92 92 92 95 95 96 92 92 92 98 98 99 93 93 93 98 98 101 94 94 94 95 95 103</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="260">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 20 20 21 21 21 22 22 22 23 23 23 26 26 26 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 43 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 57 57 57 57 57 57 60 61 61 61 62 63 63 63 63 63 63 64 64 64 64 64 64 65 65 65 65 65 65 66 66 66 66 66 66 72 73 74 74 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 77 77 77 77 77 77 77 77 77 77 77 79 79 79 79 79 80 80 80 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 85 85 85 85 85 85 90 92 92 92 93 93 93 93 93 93 94 94 94 94 94 94 95 95 95 95 95 95 98 98 98 98 98 98</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="260">26 27 61 27 61 61 10 26 26 6 26 26 7 8 8 7 9 9 5 31 31 11 27 27 12 13 13 15 32 32 16 27 27 14 17 17 72 19 20 20 21 30 30 22 28 75 28 75 23 24 24 23 25 25 22 29 29 2 3 3 10 14 14 33 37 41 37 41 41 45 49 53 49 53 53 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 90 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 59 60 61 77 60 61 75 61 74 75 77 74 73 57 75 77 66 64 67 78 67 78 78 65 68 69 68 69 69 66 70 71 70 71 71 65 72 73 72 73 73 66 66 76 79 59 76 77 79 75 76 79 79 79 57 58 61 74 76 77 92 57 58 61 74 76 77 92 76 92 61 76 77 92 74 76 92 92 92 92 76 79 61 75 76 79 74 76 79 79 79 80 81 80 81 81 82 83 84 83 84 84 85 86 87 86 87 87 85 88 89 88 89 89 82 90 91 90 91 91 85 93 94 94 95 96 97 96 97 97 98 99 100 99 100 100 98 101 102 101 102 102 95 103 104 103 104 104</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="260">93.5709 156.8789 97.7471 73.1383 89.4847 100.8892 122.9204 121.6685 115.408 121.1869 122.9303 115.8506 120.3793 119.4648 120.1408 119.7356 119.0445 121.2056 116.6251 123.0063 120.3326 122.4285 115.7054 121.8383 120.5928 119.6363 119.7626 116.433 120.035 123.5297 121.0186 123.2163 115.7651 119.7896 121.6237 118.5834 143.4231 124.8735 120.3281 114.6148 123.0481 119.0209 117.9309 123.5112 118.7402 97.1042 117.7322 111.407 120.2532 119.9715 119.7753 119.7633 120.091 120.1448 118.7988 120.6035 120.5967 111.5403 124.7717 118.5514 116.3027 124.9437 118.0947 112.4338 109.4338 108.2103 108.6867 108.5366 109.5033 108.8646 109.0313 112.0641 109.5505 108.605 108.6985 111.9242 111.7276 109.3387 108.3912 107.5292 107.7569 110.8752 111.9988 109.7517 108.119 108.1609 107.8059 111.967 110.7676 110.0664 108.5588 107.9829 107.3439 133.6419 111.8542 110.8789 109.8958 108.0386 107.8204 108.2275 110.97 111.814 109.9077 108.0398 108.1464 107.8333 111.7155 111.7824 109.4424 108.3358 107.7446 107.6559 110.7457 111.0883 108.4749 107.2669 112.8726 107.8341 128.0285 105.5495 143.164 119.0715 141.0629 111.1853 106.6059 120.3929 110.5631 128.1312 106.2511 106.6466 108.3512 108.8263 113.9791 110.5173 108.39 103.6768 110.7983 111.1142 112.3975 111.0076 107.869 104.75 112.6941 109.0862 111.437 110.8771 107.9909 103.8775 105.4516 127.9544 106.8699 119.9536 88.2438 87.4227 163.3635 87.0252 96.2298 57.2062 85.0725 77.5795 124.1 75.9 97.47 71.3532 114.4946 81.0858 95.3036 123.3231 66.0958 124.0444 95.6673 72.8718 89.9539 86.4049 113.4581 57.3749 104.8626 76.8466 53.9467 106.9166 86.0689 148.0745 57.5402 85.5253 67.1326 134.3098 68.6773 85.0955 144.4815 144.2635 124.7845 158.5241 87.9142 94.2142 56.8799 75.4644 99.4749 70.3162 79.5265 88.4076 123.5355 112.0604 81.4026 111.7303 135.2467 103.5637 112.7986 106.5689 103.58 109.5289 106.539 110.9693 115.7146 110.0939 106.3113 107.2392 109.2606 114.0894 111.2517 108.5162 102.8423 109.9696 112.636 110.9271 112.9107 107.554 103.9773 111.8751 110.3802 111.8579 111.0395 107.7376 124.613 114.4797 119.3616 109.6157 106.4367 108.3226 108.6297 111.4589 113.1211 108.7164 105.4414 109.5136 108.2014 111.3112 113.8208 108.4268 102.4878 110.6705 111.7671 110.2393 113.1575 108.4514 101.5195 112.5721 110.073 113.4112 110.2651 108.837</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="260">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="413">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="413">26 26 27 27 61 61 18 18 27 27 61 61 18 18 26 26 61 61 18 18 18 26 26 26 27 27 27 10 10 26 26 4 4 26 26 4 4 10 10 6 6 26 26 5 5 6 6 2 2 8 8 3 3 9 9 4 4 4 5 5 5 2 2 27 27 2 2 11 11 10 10 13 13 11 11 32 32 11 11 11 15 15 15 16 16 27 27 15 27 15 15 16 16 14 1 1 20 20 1 1 1 19 19 19 18 18 30 30 18 18 28 28 75 75 18 18 18 18 18 18 18 22 22 22 22 22 22 22 19 19 24 24 20 20 25 25 7 7 7 37 37 37 41 41 41 7 7 7 33 33 33 41 41 41 7 7 7 33 33 33 37 37 37 12 12 12 49 49 49 53 53 53 12 12 12 45 45 45 53 53 53 12 12 12 45 45 45 49 49 49 31 42 44 41 58 59 61 74 75 77 58 59 60 74 60 60 61 61 59 59 59 59 60 60 60 60 58 58 60 60 57 57 57 1 1 1 1 1 1 1 1 1 1 66 66 66 63 63 63 62 62 62 67 67 67 78 78 78 63 63 63 68 68 68 69 69 69 64 64 64 70 70 70 71 71 71 62 65 73 62 65 72 59 59 59 59 79 79 79 79 58 57 57 58 58 59 59 75 75 76 76 77 20 20 28 28 58 58 92 92 20 20 28 28 57 57 58 58 61 61 74 74 76 76 77 77 57 57 59 59 61 61 75 75 76 76 74 74 74 77 77 77 81 81 81 74 74 74 77 77 77 80 80 80 79 79 79 83 83 83 84 84 84 79 79 79 86 86 86 87 87 87 80 80 80 88 88 88 89 89 89 81 82 91 75 75 75 94 94 94 75 75 75 93 93 93 92 92 92 96 96 96 97 97 97 92 92 92 99 99 99 100 100 100 93 93 93 101 101 101 102 102 102</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="413">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 41 41 41 43 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 59 60 61 61 61 61 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 63 63 63 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 75 77 77 77 77 77 77 77 77 77 77 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 85 85 85 92 92 92 92 92 92 92 92 92 92 92 92 93 93 93 93 93 93 93 93 93 94 94 94 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="413">18 18 18 18 18 18 26 26 26 26 26 26 27 27 27 27 27 27 61 61 61 61 61 61 61 61 61 4 4 4 4 10 10 10 10 26 26 26 26 5 5 5 5 26 26 26 26 7 7 7 7 7 7 7 7 31 31 31 31 31 31 11 11 11 11 27 27 27 27 12 12 12 12 15 15 15 15 32 32 32 32 32 32 15 15 15 15 16 16 27 27 27 27 72 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 75 75 75 75 75 75 75 75 75 75 75 75 75 75 23 23 23 23 23 23 23 23 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 53 53 53 53 53 53 53 53 53 43 43 43 90 60 60 60 60 60 60 61 61 61 61 74 74 74 74 75 75 75 75 75 75 75 75 77 77 77 77 74 74 73 75 75 75 75 75 75 77 77 77 77 63 63 63 66 66 66 64 64 64 64 64 64 64 64 64 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 66 72 72 72 73 73 73 75 75 75 75 75 75 75 75 77 79 79 79 79 79 79 79 79 79 79 76 77 77 77 77 77 77 77 77 92 92 92 92 92 92 92 92 92 92 92 92 92 92 92 92 79 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 90 90 90 93 93 93 93 93 93 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98 98</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="413">19 20 19 20 19 20 2 3 2 3 2 3 10 14 10 14 10 14 57 75 77 57 75 77 57 75 77 7 8 7 8 11 27 11 27 1 3 1 3 7 9 7 9 1 2 1 2 5 31 5 31 4 31 4 31 33 37 41 33 37 41 12 13 12 13 1 14 1 14 15 32 15 32 14 17 14 17 45 49 53 45 49 53 12 17 12 17 72 72 1 10 1 10 66 21 30 21 30 22 28 75 22 28 75 23 24 23 24 23 25 23 25 23 25 57 58 61 74 76 77 92 57 58 61 74 76 77 92 22 29 22 29 21 29 21 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 54 55 56 54 55 56 54 55 56 90 90 90 85 73 73 73 73 73 73 1 1 1 1 76 79 76 79 20 28 76 92 20 28 76 92 76 79 76 79 75 77 66 20 28 58 74 76 92 59 74 76 79 64 67 78 65 72 73 65 68 69 65 68 69 65 68 69 66 70 71 66 70 71 66 70 71 62 72 73 62 72 73 62 72 73 16 16 16 60 60 60 20 28 61 92 20 28 61 92 61 80 81 80 81 80 81 80 81 80 81 74 59 79 59 79 59 79 59 79 93 94 93 94 93 94 93 94 93 94 93 94 93 94 93 94 80 81 80 81 80 81 80 81 80 81 82 83 84 82 83 84 82 83 84 85 86 87 85 86 87 85 86 87 85 88 89 85 88 89 85 88 89 82 90 91 82 90 91 82 90 91 81 90 91 81 90 91 81 90 91 43 43 43 95 96 97 95 96 97 98 99 100 98 99 100 98 101 102 98 101 102 98 101 102 95 103 104 95 103 104 95 103 104 94 103 104 94 103 104 94 103 104</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="413">110.7268 -64.0754 57.1653 -117.6368 -159.3078 25.89 174.4156 20.3122 -24.8591 -178.9625 76.6855 -77.4179 76.6895 -112.8274 19.6545 -169.8624 -66.4535 104.0296 141.3257 34.3829 -91.2347 -125.1405 127.9166 2.299 -52.4254 -159.3682 75.0142 179.2165 -2.1933 -1.4592 177.1309 -13.4741 168.4119 167.1626 -10.9514 -152.3277 3.5663 27.0444 -177.0617 177.7077 -0.9319 -0.141 -178.7806 149.6664 -2.7858 -28.2886 179.2592 -1.4478 176.3733 179.9716 -2.2073 2.2125 -175.6705 -179.178 2.939 4.9962 125.8754 -114.8649 -177.2606 -56.3814 62.8783 -177.6034 1.3453 0.3962 179.3449 -12.3352 176.5023 169.5387 -1.6238 1.2851 -179.2612 -177.6623 1.7914 -1.7339 178.9409 178.8334 -0.4917 59.1696 -60.2986 179.3212 -121.4172 119.1146 -1.2656 -179.524 -0.1783 0.5593 179.9049 128.9978 -51.0795 -169.1723 1.1552 10.9069 -178.7657 56.5908 -175.8597 4.0216 -0.794 179.0873 176.4763 -2.0132 -61.9451 1.1657 -177.3238 122.7443 -0.065 179.9885 -179.9476 0.1059 -0.6711 179.6806 177.8326 -1.8157 -115.4372 64.9146 54.7144 52.9138 59.2056 97.9938 141.2758 99.3423 -93.7496 -175.0106 -176.8111 -170.5193 -131.7311 -88.4491 -130.3826 36.5255 0.6203 -179.7395 -179.4331 0.2071 -0.2684 -179.9087 179.3796 -0.2606 -61.6427 60.1269 179.3225 177.05 -61.1804 58.0152 58.0288 179.7984 -61.006 -60.6588 60.2083 179.9102 62.4698 -176.663 -56.9611 -179.1172 -58.2501 61.4519 -57.7352 63.5971 -177.8514 179.9868 -58.6809 59.8706 61.4806 -177.1871 -58.6356 -60.6447 60.0236 179.632 58.4998 179.1681 -61.2235 177.0874 -62.2443 57.3641 -60.5033 60.2021 179.9237 -179.5449 -58.8395 60.8821 61.9254 -177.3692 -57.6476 -60.2469 61.3409 -179.4873 60.0558 -178.3564 -59.1846 179.1796 -59.2326 59.9392 129.5553 -107.1238 9.3657 -168.7239 88.442 -146.4776 -28.9349 146.7388 31.7683 -81.1316 -120.4633 119.5494 -1.3369 -178.5567 -162.6383 116.6707 12.8914 -67.7996 95.9417 77.6462 0.6037 -165.5784 -82.0064 -100.3018 -177.3443 16.4736 -10.2834 70.9343 159.5319 -119.2503 102.957 -93.9626 -132.7273 -46.6411 -67.5512 127.1284 167.2224 -145.0621 4.862 -122.6813 -169.4758 134.9172 -146.4934 35.0396 158.1388 -84.1985 -39.463 72.7731 172.8682 -16.1671 -136.9586 103.1389 -135.6817 103.5268 -16.3757 101.966 -18.8255 -138.7279 -7.4581 -128.7735 111.2954 112.2477 -9.0677 -128.9988 -126.8371 111.8475 -8.0836 27.9055 -83.2989 178.7809 150.045 38.8406 -59.0795 -89.6307 159.1649 61.2448 60.3065 170.4184 -68.7379 -134.6206 82.1951 -26.3122 -48.6315 -56.0764 -10.6946 151.7623 12.8977 5.4528 50.8346 -146.7085 -2.2388 -64.7866 148.2806 -72.9669 140.1003 -49.7158 163.3514 -113.8488 99.2184 -150.7746 62.2926 -70.8449 -128.0405 170.6794 -136.4028 162.3171 10.8855 -50.3945 -166.262 132.458 41.869 -90.9264 53.2357 -79.5597 -58.1225 169.0821 -98.2104 128.9943 -3.816 -136.6114 -154.9138 72.2908 138.7425 5.9471 78.1156 -54.6798 74.6772 -170.5123 58.5727 173.3832 79.6194 -165.5701 122.941 -122.2486 161.9231 -83.2664 161.8146 -79.7408 39.3102 77.3737 -164.1816 -45.1306 -41.813 76.6316 -164.3173 177.561 -60.0212 57.4079 -83.4987 38.9191 156.3483 29.4858 151.9036 -90.6673 36.6051 -81.5992 158.4533 -80.8378 160.9579 41.0105 152.7967 34.5924 -85.3551 -5.4946 115.3938 -124.6475 -123.4696 -2.5812 117.3775 113.3598 -125.7518 -5.7931 -18.6053 -139.5052 100.0966 98.9238 -21.9762 -142.3744 -140.2672 98.8328 -21.5653 -80.8794 35.3199 157.6258 -139.8471 -19.8811 98.0462 -2.6068 117.3592 -124.7135 113.7449 -126.3934 -8.3887 -21.1041 98.7576 -143.2377 24.8015 -92.7315 146.2779 -93.112 149.355 28.3644 144.0181 26.4851 -94.5055 35.7321 157.3232 -81.0641 -82.9357 38.6554 160.268 154.1683 -84.2406 37.372 -36.2015 -157.2069 80.4546 81.6381 -39.3674 -161.7058 -156.721 82.2735 -40.0649</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="413">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                     <module cmlx:templateRef="negativeeigenvaluelist">
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                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.66366  -0.56603   0.15076   0.14315   0.13910</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A150      A153      D239      D270       R67</scalar>
                     </module>
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                            size="8">Angle between quadratic step and forces= 80.30 degrees.</array>
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                  <module cmlx:templateRef="l103.deltas">
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.527709e-11</scalar>
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                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2933403241</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">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C36H53ClK3N2NiO7P(3)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0557039 0.0394680 0.0328089</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 886 884 885 885 886 MxSgAt= 104 MxSgA2= 104.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-4812.71996198638</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4812.71996199</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0071</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.732619425669e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.164709172396e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.195620991742e+04</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= 13421772800 LenX= 13419979358 LenY= 13419100452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0071</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   104.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    105 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">32771 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421772800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 84.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 820000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 315 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">313 vectors produced by pass 0 Test12= 2.93D-13 1.00D-09 XBig12= 9.74D+02 7.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">312 vectors produced by pass 1 Test12= 2.93D-13 1.00D-09 XBig12= 1.33D+02 1.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">312 vectors produced by pass 2 Test12= 2.93D-13 1.00D-09 XBig12= 1.22D+00 9.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">312 vectors produced by pass 3 Test12= 2.93D-13 1.00D-09 XBig12= 8.57D-03 7.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">312 vectors produced by pass 4 Test12= 2.93D-13 1.00D-09 XBig12= 3.20D-05 4.29D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">247 vectors produced by pass 5 Test12= 2.93D-13 1.00D-09 XBig12= 1.48D-07 2.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 6 Test12= 2.93D-13 1.00D-09 XBig12= 6.52D-10 1.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 7 Test12= 2.93D-13 1.00D-09 XBig12= 2.91D-12 7.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 2.93D-13 1.00D-09 XBig12= 2.37D-14 5.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 2.93D-13 1.00D-09 XBig12= 1.90D-15 2.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 10 Test12= 2.93D-13 1.00D-09 XBig12= 2.17D-15 3.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 11 Test12= 2.93D-13 1.00D-09 XBig12= 1.89D-15 3.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 12 Test12= 2.93D-13 1.00D-09 XBig12= 5.77D-16 1.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.96D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1960 with 315 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 671.51 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT457756.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-01-12T19:28:16.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="224">-129.72171 -129.71743 -129.69439 -101.42268 -77.12687 -19.15544 -19.13961 -19.12120 -19.05583 -19.05461 -19.03382 -19.02896 -14.35341 -14.34794 -13.15993 -13.15680 -13.13362 -10.50165 -10.50147 -10.50123 -10.49843 -10.49824 -10.49792 -10.47530 -10.47521 -10.47455 -10.24249 -10.23444 -10.22581 -10.22236 -10.21869 -10.21626 -10.21569 -10.21474 -10.21026 -10.20720 -10.20688 -10.20049 -10.19939 -10.19825 -10.19758 -10.19135 -10.18568 -10.17828 -10.17671 -10.17303 -10.16914 -10.16898 -10.16686 -10.16673 -10.16448 -10.16312 -10.16295 -10.16268 -10.16213 -10.15930 -10.15853 -10.15399 -10.15349 -10.15157 -10.14565 -10.12834 -9.35139 -7.10850 -7.10848 -7.10826 -6.58022 -4.74421 -4.74316 -4.74249 -4.21740 -2.70634 -2.70377 -2.69669 -1.33030 -1.32739 -1.30587 -1.03839 -1.02235 -0.99903 -0.97137 -0.96361 -0.94505 -0.88569 -0.86747 -0.85374 -0.84885 -0.83994 -0.82038 -0.80099 -0.78348 -0.77766 -0.77377 -0.77360 -0.74805 -0.74697 -0.73380 -0.72800 -0.71637 -0.71103 -0.70710 -0.69760 -0.69558 -0.69431 -0.69411 -0.69303 -0.69130 -0.69005 -0.68787 -0.68706 -0.68263 -0.68039 -0.67358 -0.67183 -0.66870 -0.65550 -0.65329 -0.62413 -0.61311 -0.59601 -0.58960 -0.58572 -0.58288 -0.57316 -0.56945 -0.56670 -0.56309 -0.55401 -0.53595 -0.51990 -0.50610 -0.50051 -0.49990 -0.49354 -0.48961 -0.48716 -0.48163 -0.48104 -0.47607 -0.47572 -0.45850 -0.45278 -0.45005 -0.44939 -0.44634 -0.44490 -0.44049 -0.43653 -0.43263 -0.42948 -0.42821 -0.42661 -0.42638 -0.42468 -0.41924 -0.41609 -0.41301 -0.41122 -0.40541 -0.40141 -0.39840 -0.39561 -0.39076 -0.38984 -0.38621 -0.38445 -0.38115 -0.37967 -0.37405 -0.37208 -0.36844 -0.36817 -0.36576 -0.36013 -0.35809 -0.35760 -0.35463 -0.35242 -0.34932 -0.34642 -0.34476 -0.34159 -0.34054 -0.33913 -0.33735 -0.33282 -0.33145 -0.32879 -0.32692 -0.32506 -0.32396 -0.32223 -0.32132 -0.31777 -0.31596 -0.31143 -0.30916 -0.30797 -0.30270 -0.29862 -0.29643 -0.29417 -0.28515 -0.28360 -0.27640 -0.26724 -0.26480 -0.26109 -0.25584 -0.25082 -0.24766 -0.24742 -0.24562 -0.24414 -0.24292 -0.24010 -0.23595 -0.22845 -0.22655 -0.21658 -0.19688 -0.19485 -0.18149 -0.16817</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="657">-0.06242 -0.03379 -0.02064 -0.00971 0.00054 0.00552 0.00711 0.01432 0.01819 0.01922 0.02248 0.02302 0.02420 0.02555 0.03263 0.03700 0.04142 0.04974 0.05367 0.06804 0.06967 0.07869 0.08278 0.08991 0.09287 0.09960 0.10124 0.10292 0.10644 0.10799 0.11357 0.11582 0.11930 0.12132 0.12424 0.12798 0.12966 0.13080 0.13485 0.13755 0.13835 0.14092 0.14264 0.14771 0.15077 0.15499 0.15632 0.15722 0.15955 0.16023 0.16096 0.16298 0.16343 0.16785 0.16887 0.17082 0.17292 0.17408 0.17679 0.17847 0.17953 0.18098 0.18279 0.18455 0.18805 0.19075 0.19316 0.19467 0.19610 0.19768 0.19922 0.19983 0.20171 0.20430 0.20814 0.20892 0.21077 0.21174 0.21486 0.21693 0.21923 0.22230 0.22288 0.22478 0.22606 0.22837 0.22859 0.23167 0.23373 0.23599 0.24122 0.24145 0.24367 0.24460 0.24818 0.24880 0.24940 0.25261 0.25448 0.25628 0.25998 0.26216 0.26491 0.26702 0.26812 0.27015 0.27248 0.27770 0.28002 0.28682 0.28851 0.28928 0.29109 0.29648 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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">730.482 -10.030 683.779 -49.576 -87.503 600.268</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">776.838 -11.505 756.016 -58.949 -95.589 675.528</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.75744622e+00 -2.17140007e+00 2.16523677e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.30481745e+02 -1.00296844e+01 6.83779318e+02 -4.95763785e+01 -8.75030291e+01 6.00268365e+02</array>
                  </module>
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                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1206.2193 -0.0025 -0.0019 -0.0016 0.5653 1.5876 6.0574 13.4984 19.4514</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.052313</scalar>
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                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.477121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">1.098612</scalar>
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                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.100195e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.000847</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">20.725216</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.102190e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">8.009407</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">18.442341</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.0922 -5.5191 5.5035</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.3865</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-266.2640 -328.5126 -336.9296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.2501 3.9113 4.6460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">44.3047 -17.9439 -26.3608 -16.2501 3.9113 4.6460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.0966 50.1940 -72.6265 181.9362 -30.4856 7.6379 54.9773 -164.2258 -104.1421 -9.9502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23115.6633 -15091.3864 -8234.4430 277.0858 -111.1685 -577.1294 213.9005 97.9310 463.4247 -6167.5438 -5596.9179 -3524.3048 -55.9907 -164.3821 -152.6105</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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