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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a75"
                        x3="75.02481"
                        y3="41.43359"
                        z3="83.20379">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="K"
                        id="a76"
                        x3="72.44203"
                        y3="41.79292"
                        z3="83.54205">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a66" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a68 a74" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a76 a39" order="S"/>
                  <bond atomRefs2="a76 a58" order="S"/>
                  <bond atomRefs2="a76 a74" order="S"/>
                  <bond atomRefs2="a76 a75" order="S"/>
                  <bond atomRefs2="a76 a38" order="S"/>
               </bondArray>
               <formula concise="C13H36MgO22P3K"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">664.4504830000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3C2H3O2.3C2H6O.CH3O10P3.K.Mg.3H2O/c3*1-2(3)4;3*1-2-3;1-9-13(5,6)11-14(7,8)10-12(2,3)4;;;;;/h3*1H3;3*3H,2H2,1H3;1H3;;;3*1H2/q;;-1;;;;-5;+2;+4;;;/rC7H22KMgO16P3.2C2H3O2.C2H6O.H2O/c1-5-16-8(25(6-2)29-8)18-26(13)20-9(11,12,17-7(3)10)21-27(14,23-26)24-28(15-4,19-8)22-9;2*1-2(3)4;1-2-3;/h16H,5-6,11-12H2,1-4H3;2*1H3;3H,2H2,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13;24,25,26,27;17,18,19,20;54,52,58;62,60,66;70,68,74;34,38,41,44,36,39,37,40,35,43,42,33,31,32;76;48;1;4;7/E:3*(3,4);;;;(2,3,4)(5,6)(7,8);;;;;/CRV:2*2.3,3.1,4.1;2.3,3-1,4.1;;;;2-1,3-1,4.1,5-1,6-1,7-1,8.1,12.4,13.4,14.4;;;;;/rA:76nOHHO3HHO3HHCC3O1O1HHHCC3OO1HHHCC3O1O1HHHP4P4P4COOOOOO1OOOO1HHHMg6HHHCHCHHHO3HCHCHHHOHCHCHHHO3H2K5/rB:s1;s1;;s4;s4;;s7;s7;;s10;s11;s11;s10;s10;s10;;s17;s18;s18;s17;s17;s17;;s24;s25;s25;s24;s24;s24;;;;;s31s34;s31;s32;s33;s31;s32;s33;s31s32;s32s33;s33;s34;s34;s34;s4s7s19s36s37s41;;;;s49;s52;s52;s54;s54;s54;s52;s58;s50;s60;s60;s62;s62;s62;s60;s66;s51;s68;s68;s70;s70;s70;s68;s74;s38s39s58s74s75;/rC:74.3894,40.9445,77.095;73.5933,41.5129,77.1508;74.594,40.6525,78.0013;71.9039,35.078,80.5027;72.6022,34.924,81.1509;72.3307,34.8265,79.6315;70.5156,37.7471,79.5634;69.9198,37.4334,78.8128;69.9475,37.9733,80.3057;73.2361,43.9197,78.7371;72.0329,43.6615,77.8207;72.1172,42.678,77.0321;71.0693,44.469,77.8985;72.9369,44.1512,79.7599;73.7759,44.7925,78.3594;73.9241,43.0791,78.7542;74.476,35.992,76.737;73.6036,35.8213,77.9769;73.3135,36.8597,78.63;73.2009,34.6541,78.2494;75.299,36.69,76.891;73.8551,36.4055,75.9392;74.8647,35.0314,76.4054;70.0871,38.199,76.0841;68.8732,37.3692,76.5219;68.8416,36.9756,77.7313;67.98,37.1418,75.6726;70.2249,38.096,75.008;70.9912,37.9041,76.6123;69.9024,39.2514,76.3074;71.7362,38.0537,83.5556;74.5589,37.469,82.6715;74.3764,39.8544,80.9068;71.401,35.463,83.912;71.3894,36.7806,84.5068;71.2468,37.7066,82.1749;73.8897,36.5523,81.6692;74.1875,41.0838,81.7901;71.2538,39.2888,84.245;75.5861,36.9046,83.5896;73.0766,39.1748,80.5148;73.3642,38.1245,83.6071;75.1757,38.7492,81.9327;75.3505,40.0759,79.7618;71.457,34.7771,84.757;72.2765,35.3264,83.2837;70.4977,35.296,83.3306;72.36,37.2891,80.4629;71.2675,44.0377,86.9047;78.451,40.3328,80.8073;76.7706,40.5812,84.8086;71.7191,44.265,85.939;70.9529,44.1035,85.181;72.204,45.7055,85.8977;72.9701,45.8808,86.6558;72.6256,45.9435,84.9213;71.3762,46.3892,86.093;72.7488,43.324,85.6482;73.498,43.4522,86.2368;78.4059,41.166,80.106;79.228,41.8379,80.3724;78.6195,40.6427,78.687;77.8121,39.9672,78.4066;78.638,41.4677,77.9727;79.5663,40.1004,78.6148;77.2144,41.91,80.25;76.4596,41.2826,80.0929;75.683,40.604,84.8769;75.3036,39.6736,84.4609;75.2783,40.7303,86.3373;74.1931,40.7134,86.4449;75.6905,39.9026,86.9176;75.6534,41.6634,86.7646;75.1903,41.7197,84.1388;75.0248,41.4336,83.2038;72.442,41.7929,83.5421;/R:/0/N:54,70,17,34,52,68,18,76,48,20,4,7,44,40,35,58,19,38,39,41,37,36,43,42,74,33,32,31,75;10,11,12,13;24,25,26,27;62,60,66;1/E:(11,12);2*(3,4);;/CRV:7.3,8.5,9.6,10.1,11.3,12.3,13.1,14.1,16.3,25.3,26.4,27.4,28.4,29.2;2*2.3,3.1,4.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/opt/Gaussian16/g16/l1.exe "/tmp/Gau-23448.inp" -scrdir="/tmp/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=Reac_ener_freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=64gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf=xqc iop(7/9</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=1212,11=2,25=1,30=1,71=2,74=-5,75=-7,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,98=1/2,8</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=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,31=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">7/8=1,10=1,25=1,30=1,90=-1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">16 1 1 16 1 1 16 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 12 12 16 16 1 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 1 24 1 1 1 12 1 12 1 1 1 16 1 12 1 12 1 1 1 16 1 12 1 12 1 1 1 16 1 39</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="76">15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 23.9850450 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 38.9637079</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="76">0 1 1 0 1 1 0 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 0 1 0 1 0 1 1 1 0 1 3</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="76">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /opt/Gaussian16/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>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">76</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>
                  <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=      7 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1493 RedAO= T EigKep= 1.17D-05 NBF= 1493</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1493 1.00D-06 EigRej= -1.00D+00 NBFU= 1493</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">local minimum</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=""
                            size="180">0.00019 0.00019 0.00053 0.00058 0.00065 0.00083 0.00089 0.00096 0.00113 0.00135 0.00151 0.00162 0.00171 0.00177 0.00200 0.00216 0.00240 0.00260 0.00285 0.00286 0.00329 0.00357 0.00404 0.00449 0.00601 0.00656 0.00774 0.00796 0.00884 0.00952 0.00998 0.01039 0.01162 0.01174 0.01241 0.01321 0.01432 0.01473 0.01572 0.01603 0.01713 0.01779 0.01846 0.01934 0.02023 0.02072 0.02153 0.02184 0.02545 0.02665 0.02954 0.03070 0.03192 0.03410 0.03512 0.03580 0.03765 0.03845 0.03898 0.04108 0.04119 0.04240 0.04297 0.04345 0.04421 0.04511 0.04575 0.04584 0.04617 0.04714 0.04762 0.04782 0.04871 0.04983 0.05309 0.05342 0.05577 0.06030 0.06103 0.06507 0.06678 0.06979 0.06991 0.07097 0.07191 0.07267 0.07291 0.07396 0.07546 0.07870 0.07979 0.08074 0.08571 0.08620 0.09299 0.09470 0.10044 0.10248 0.10633 0.10707 0.11135 0.11222 0.11592 0.11776 0.11815 0.12038 0.12253 0.12358 0.12514 0.13747 0.15529 0.16351 0.16801 0.17166 0.17321 0.18680 0.19630 0.21283 0.21960 0.22088 0.22495 0.22515 0.23378 0.29219 0.29793 0.30096 0.30986 0.31101 0.31715 0.32912 0.33098 0.33175 0.33601 0.33765 0.33812 0.34013 0.34043 0.34369 0.34546 0.34670 0.34715 0.35114 0.35287 0.39016 0.40092 0.42075 0.51049 0.55269 0.58790 0.59135 0.60201 0.62761 0.66536 0.67999 0.69462 0.78662 0.79324 0.80350 0.80794 0.81378 0.81708 0.83034 0.83167 0.84860 0.89811 0.94663 0.98253 0.99774 1.02677 1.05944 1.07007 1.10767 1.11322 1.11408 1.13275 1.16173 1.25861 1.26428 1.31518 1.37397</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between NR and scaled steps= 66.99 degrees.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 61.01 degrees.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">Linear search not attempted -- first point.</array>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.015328 0.003646 0.108501 0.019885</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.374861e-03</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0666062 0.0484832 0.0430399</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= 7 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= 1426 1419 1426 1426 1426 MxSgAt= 76 MxSgA2= 76.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3997.59511839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">33</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.986104498277e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.373044354985e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.675654908253e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  8589934592 LenX=  8584942164 LenY=  8582463114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   1  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IRaf= 730000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3995.25571602478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 1.89D-02 at cycle   1 NSaved=   1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 1 IEnMin= 1 EnMin= -3995.25571602478     IErMin= 1 ErrMin= 1.89D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 1.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D+00 BMatP= 3.39D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.102 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">GapD=    0.102 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Damping current iteration by 5.00D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.13D+00 MaxDP=5.75D+02              OVMax= 9.91D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   2  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  5.62D-01    CP:  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3981.97867872770     Delta-E=       13.277037297075 Rises=F Damp=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.00D-02 at cycle   2 NSaved=   2.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 2 IEnMin= 1 EnMin= -3995.25571602478     IErMin= 1 ErrMin= 1.89D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D+00 BMatP= 3.39D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.496D+00 0.504D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.875D+00 0.125D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.610D+00 0.390D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=    -0.273 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=5.63D-01 MaxDP=2.87D+02 DE= 1.33D+01 OVMax= 9.86D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   3  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.80D-02    CP:  1.40D+00  6.71D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3970.54753559855     Delta-E=       11.431143129153 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.60D-02 at cycle   3 NSaved=   3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 3 IEnMin= 1 EnMin= -3995.25571602478     IErMin= 1 ErrMin= 1.89D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.60D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D+00 BMatP= 3.32D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.868D+00 0.794D-01 0.521D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.868D+00 0.794D-01 0.521D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.660 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=3.16D-01 MaxDP=1.30D+02 DE= 1.14D+01 OVMax= 1.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   4  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.24D-01    CP:  3.00D+00  3.93D-01 -6.50D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3971.55655845026     Delta-E=       -1.009022851707 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 6.28D-02 at cycle   4 NSaved=   4.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 4 IEnMin= 1 EnMin= -3995.25571602478     IErMin= 1 ErrMin= 1.89D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 6.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D+01 BMatP= 3.32D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.870D+00 0.367D-02 0.262D-02 0.124D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.870D+00 0.367D-02 0.262D-02 0.124D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=    -0.267 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=3.16D-01 MaxDP=1.30D+02 DE=-1.01D+00 OVMax= 9.91D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   5  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  3.57D-03    CP:  1.00D+00  3.92D-04  3.19D-02  4.80D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3995.29609826236     Delta-E=      -23.739539812104 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 1.81D-02 at cycle   5 NSaved=   5.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 5 IEnMin= 5 EnMin= -3995.29609826236     IErMin= 5 ErrMin= 1.81D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 1.81D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D+00 BMatP= 3.32D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did     2 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.480D+00 0.833D-01-0.211D-01 0.298D-01 0.428D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.503D+00 0.000D+00 0.000D+00 0.199D-01 0.477D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.484D+00 0.682D-01-0.173D-01 0.280D-01 0.437D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.186 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=2.80D-03 MaxDP=6.66D-01 DE=-2.37D+01 OVMax= 1.68D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   6  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.04D-03    CP:  9.60D-01  4.92D-05  4.27D-03 -1.47D-04  2.96D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.47666952299     Delta-E=       -2.180571260631 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.83D-03 at cycle   6 NSaved=   6.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 6 IEnMin= 6 EnMin= -3997.47666952299     IErMin= 6 ErrMin= 4.83D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 3.18D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.187D+00 0.688D-01-0.267D-01-0.611D-03 0.238D+00 0.533D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.178D+00 0.655D-01-0.254D-01-0.581D-03 0.227D+00 0.555D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.102 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=6.08D-04 MaxDP=1.46D-01 DE=-2.18D+00 OVMax= 6.61D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   7  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  4.85D-04    CP:  9.65D-01  1.27D-04  6.19D-03 -8.59D-05  3.83D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  8.20D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.56686588228     Delta-E=       -0.090196359284 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.01D-03 at cycle   7 NSaved=   7.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 7 IEnMin= 7 EnMin= -3997.56686588228     IErMin= 7 ErrMin= 3.01D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 1.67D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.828D-03 0.447D-01-0.197D-01 0.185D-02 0.376D-01 0.330D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.606D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.129D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.871D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.803D-03 0.434D-01-0.191D-01 0.180D-02 0.364D-01 0.324D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.614D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.082 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=3.27D-04 MaxDP=4.60D-02 DE=-9.02D-02 OVMax= 2.65D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   8  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.81D-04    CP:  9.73D-01  1.67D-04  6.29D-03 -9.36D-05  3.82D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  9.53D-01  8.66D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59746934453     Delta-E=       -0.030603462248 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 2.61D-03 at cycle   8 NSaved=   8.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 8 IEnMin= 8 EnMin= -3997.59746934453     IErMin= 8 ErrMin= 2.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 2.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 4.71D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.341D-01 0.320D-01-0.137D-01 0.394D-02-0.204D-01 0.105D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.346D+00 0.581D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.332D-01 0.312D-01-0.133D-01 0.384D-02-0.199D-01 0.102D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.337D+00 0.592D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.058 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.73D-04 MaxDP=5.47D-02 DE=-3.06D-02 OVMax= 1.63D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle   9  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.18D-04    CP:  9.77D-01  2.03D-04  6.73D-03 -8.30D-05  3.88D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  9.79D-01  1.07D+00  1.21D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.60477256718     Delta-E=       -0.007303222654 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 1.45D-03 at cycle   9 NSaved=   9.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved= 9 IEnMin= 9 EnMin= -3997.60477256718     IErMin= 9 ErrMin= 1.45D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 1.45D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-03 BMatP= 1.41D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.265D-01 0.201D-01-0.810D-02 0.281D-02-0.323D-01-0.676D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.689D-01 0.276D+00 0.904D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.261D-01 0.198D-01-0.798D-02 0.277D-02-0.319D-01-0.666D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.679D-01 0.272D+00 0.906D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.039 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.99D-04 MaxDP=6.36D-02 DE=-7.30D-03 OVMax= 1.69D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  10  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  8.29D-05    CP:  9.84D-01  2.50D-04  7.25D-03 -7.05D-05  3.94D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.03D+00  1.23D+00  1.67D+00  1.46D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.60984659498     Delta-E=       -0.005074027806 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 1.45D-03 at cycle  10 NSaved=  10.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=10 IEnMin=10 EnMin= -3997.60984659498     IErMin=10 ErrMin= 1.45D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 1.45D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 7.13D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.697D-02 0.478D-02-0.285D-02 0.947D-03-0.192D-01-0.135D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.314D+00-0.193D+00 0.832D+00 0.832D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.687D-02 0.471D-02-0.280D-02 0.933D-03-0.189D-01-0.133D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.309D+00-0.190D+00 0.820D+00 0.835D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.013 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=2.88D-04 MaxDP=9.04D-02 DE=-5.07D-03 OVMax= 1.29D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  11  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  8.54D-05    CP:  9.95D-01  3.25D-04  8.01D-03 -5.42D-05  4.05D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.09D+00  1.41D+00  2.35D+00  2.46D+00  1.45D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.61344470244     Delta-E=       -0.003598107451 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.67D-04 at cycle  11 NSaved=  11.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=11 IEnMin=11 EnMin= -3997.61344470244     IErMin=11 ErrMin= 4.67D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.39D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.548D-03-0.113D-03-0.598D-03 0.255D-03-0.584D-02-0.753D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.196D+00-0.207D+00 0.329D+00 0.572D+00 0.583D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.546D-03-0.112D-03-0.596D-03 0.253D-03-0.581D-02-0.750D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.195D+00-0.206D+00 0.328D+00 0.569D+00 0.585D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=4.02D-04 MaxDP=6.73D-02 DE=-3.60D-03 OVMax= 5.93D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  12  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  3.46D-04    CP:  9.99D-01  4.35D-04  8.64D-03 -1.03D-05  4.10D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.10D+00  1.47D+00  2.60D+00  2.53D+00  2.17D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  2.93D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.61403089638     Delta-E=       -0.000586193950 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 1.61D-04 at cycle  12 NSaved=  12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=12 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 5.25D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.863D-03-0.336D-04-0.188D-03-0.414D-05-0.108D-02-0.269D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.703D-01-0.821D-01 0.923D-01 0.218D+00 0.340D+00 0.530D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.861D-03-0.336D-04-0.188D-03-0.413D-05-0.108D-02-0.269D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.702D-01-0.820D-01 0.921D-01 0.217D+00 0.340D+00 0.530D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.000 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.30D-02 MaxDP=3.86D+00 DE=-5.86D-04 OVMax= 5.29D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  13  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.17D-02    CP:  1.05D+00  8.27D-03  8.06D-03  9.17D-03  4.40D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.15D+00  9.05D-01  1.79D+00  5.48D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  3.00D+00  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.53944230055     Delta-E=        0.074588595833 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 6.92D-03 at cycle  13 NSaved=  13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=13 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 6.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.837D-03-0.298D-04-0.155D-03 0.172D-04-0.108D-02-0.262D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.698D-01-0.854D-01 0.895D-01 0.219D+00 0.341D+00 0.536D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.318D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.976D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.239D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.836D-03-0.297D-04-0.155D-03 0.172D-04-0.108D-02-0.261D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.697D-01-0.853D-01 0.893D-01 0.219D+00 0.340D+00 0.536D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.314D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.001 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.26D-02 MaxDP=3.86D+00 DE= 7.46D-02 OVMax= 3.24D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  14  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.87D-03    CP:  1.09D+00  1.59D-02  5.68D-03  1.86D-02  4.71D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.23D+00  4.94D-01  1.02D+00  5.23D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP: -3.00D+00  3.00D+00  1.98D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.30341926345     Delta-E=        0.236023037098 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 1.35D-02 at cycle  14 NSaved=  14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=14 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 1.35D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-01 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.988D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.124D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.988D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.000D+00 0.124D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=    -0.001 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=2.50D-02 MaxDP=7.61D+00 DE= 2.36D-01 OVMax= 7.33D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  15  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.16D-04    CP:  1.00D+00  6.79D-04  8.71D-03  2.03D-04  4.11D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.09D+00  1.41D+00  2.55D+00  2.06D+00  2.33D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  3.00D+00  2.20D+00  1.75D-02  1.83D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.61400051209     Delta-E=       -0.310581248637 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.99D-04 at cycle  15 NSaved=  15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=15 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did    78 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.431D-03 0.410D-04-0.405D-04-0.684D-04-0.134D-03-0.903D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.272D-01-0.335D-01 0.283D-01 0.992D-01 0.997D-01 0.617D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.104D-01-0.247D-02 0.218D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.364D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.121D-03 0.174D-01 0.619D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.431D-03 0.409D-04-0.404D-04-0.683D-04-0.134D-03-0.901D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.272D-01-0.335D-01 0.282D-01 0.990D-01 0.996D-01 0.616D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.103D-01-0.244D-02 0.218D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.001 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.59D-02 MaxDP=4.76D+00 DE=-3.11D-01 OVMax= 5.38D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  16  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  6.36D-04    CP:  1.06D+00  1.06D-02  7.24D-03  1.15D-02  4.47D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.17D+00  7.93D-01  1.53D+00  2.70D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  3.00D+00  3.00D+00  1.26D+00  1.79D-01  4.63D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.50768333783     Delta-E=        0.106317174263 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 8.07D-03 at cycle  16 NSaved=  16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=16 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 8.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did     7 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.418D-03 0.355D-04-0.331D-04-0.424D-04-0.150D-03-0.863D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.268D-01-0.352D-01 0.292D-01 0.976D-01 0.976D-01 0.613D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.350D-01-0.111D-01 0.227D+00 0.522D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.316D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.319D-03 0.000D+00 0.653D+00 0.307D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.418D-03 0.355D-04-0.331D-04-0.423D-04-0.150D-03-0.862D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.268D-01-0.351D-01 0.292D-01 0.974D-01 0.974D-01 0.613D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.349D-01-0.111D-01 0.227D+00 0.521D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.001 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.36D-03 MaxDP=4.16D-01 DE= 1.06D-01 OVMax= 3.23D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  17  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.99D-05    CP:  1.07D+00  1.15D-02  6.98D-03  1.25D-02  4.50D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.18D+00  7.48D-01  1.44D+00  2.03D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  3.00D+00  3.00D+00  1.37D+00  2.73D-01 -4.69D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.13D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.48871794148     Delta-E=        0.018965396344 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 8.73D-03 at cycle  17 NSaved=  17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=17 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 8.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.888D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.416D-03 0.353D-04-0.347D-04-0.432D-04-0.142D-03-0.851D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.264D-01-0.345D-01 0.291D-01 0.959D-01 0.953D-01 0.612D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.361D-01-0.966D-02 0.229D+00 0.764D-01-0.236D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.273D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.702D+00 0.000D+00 0.243D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.416D-03 0.353D-04-0.347D-04-0.432D-04-0.142D-03-0.851D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.264D-01-0.345D-01 0.291D-01 0.959D-01 0.953D-01 0.612D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.361D-01-0.966D-02 0.229D+00 0.764D-01-0.236D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.001 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=4.40D-04 MaxDP=1.34D-01 DE= 1.90D-02 OVMax= 1.10D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  18  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  3.81D-06    CP:  1.06D+00  1.12D-02  7.06D-03  1.22D-02  4.49D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.18D+00  7.62D-01  1.47D+00  2.09D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  3.00D+00  3.00D+00  1.34D+00  2.40D-01  1.73D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.11D+00  8.75D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.49543414852     Delta-E=       -0.006716207034 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 8.51D-03 at cycle  18 NSaved=  18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=18 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 8.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did    84 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.387D-03 0.357D-04-0.380D-04-0.508D-04-0.106D-03-0.758D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.242D-01-0.310D-01 0.268D-01 0.894D-01 0.751D-01 0.611D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.114D+00 0.376D-02 0.249D+00 0.158D+00-0.817D+00 0.780D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.273D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.702D+00 0.000D+00 0.000D+00 0.250D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.387D-03 0.357D-04-0.380D-04-0.508D-04-0.106D-03-0.758D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.242D-01-0.310D-01 0.268D-01 0.894D-01 0.751D-01 0.611D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.114D+00 0.376D-02 0.249D+00 0.158D+00-0.817D+00 0.780D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=3.55D-03 MaxDP=1.08D+00 DE=-6.72D-03 OVMax= 9.09D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  19  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.24D-05    CP:  1.05D+00  9.01D-03  7.68D-03  9.56D-03  4.40D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.16D+00  8.83D-01  1.69D+00  3.30D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  3.00D+00  3.00D+00  1.06D+00  6.97D-03  4.47D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  9.41D-01 -5.34D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.54287161439     Delta-E=       -0.047437465873 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 6.69D-03 at cycle  19 NSaved=  19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=19 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 6.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did     6 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.378D-03 0.345D-04-0.425D-04-0.534D-04-0.860D-04-0.696D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.226D-01-0.283D-01 0.258D-01 0.853D-01 0.586D-01 0.618D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.222D+00 0.517D-01 0.269D+00 0.869D+00-0.483D+01 0.461D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.482D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.304D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.304D-03 0.000D+00 0.658D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.375D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.377D-03 0.345D-04-0.424D-04-0.533D-04-0.858D-04-0.695D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.226D-01-0.283D-01 0.258D-01 0.852D-01 0.585D-01 0.617D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.222D+00 0.516D-01 0.270D+00 0.867D+00-0.482D+01 0.460D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.481D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=3.30D-03 MaxDP=1.00D+00 DE=-4.74D-02 OVMax= 8.78D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  20  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  7.10D-06    CP:  1.04D+00  6.94D-03  8.19D-03  7.17D-03  4.33D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.14D+00  1.00D+00  1.90D+00  5.33D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  3.00D+00  3.00D+00  7.98D-01 -1.49D-01  7.73D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  7.12D-01 -1.67D+00  3.00D+00  1.45D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.57540829242     Delta-E=       -0.032536678027 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 5.05D-03 at cycle  20 NSaved=  20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=20 IEnMin=12 EnMin= -3997.61403089638     IErMin=12 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 5.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 20 BigCof=   17.05 CofMax=   10.00 Det=-1.28D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 19 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 19 BigCof=   17.07 CofMax=   10.00 Det=-1.28D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 18 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 18 BigCof=   17.10 CofMax=   10.00 Det=-1.28D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 17 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 17 BigCof=   17.07 CofMax=   10.00 Det=-1.28D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 16 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 16 BigCof=   17.55 CofMax=   10.00 Det=-1.30D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 15 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 15 BigCof=   19.07 CofMax=   10.00 Det=-1.39D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 14 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 14 BigCof=   19.14 CofMax=   10.00 Det=-1.39D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 13 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Large coefficients: NSaved= 13 BigCof=   19.97 CofMax=   10.00 Det=-1.82D-09</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Inversion failed.  Reducing to 12 matrices.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did     5 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.462D-02-0.104D-01-0.325D-02 0.388D-01 0.826D-02 0.646D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.135D+00 0.306D+00 0.341D-01-0.750D-01 0.222D+00-0.264D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.275D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.129D-04 0.673D+00 0.000D+00 0.000D+00 0.000D+00 0.520D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.461D-02-0.104D-01-0.325D-02 0.387D-01 0.825D-02 0.645D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.134D+00 0.306D+00 0.340D-01-0.749D-01 0.221D+00-0.263D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.28D-03 MaxDP=3.79D-01 DE=-3.25D-02 OVMax= 2.92D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  21  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Restarting incremental Fock formation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.56641480636     Delta-E=        0.008993486061 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 5.54D-03 at cycle  21 NSaved=  13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=13 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 5.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.444D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.601D-02-0.119D-01-0.474D-02 0.461D-01 0.326D-01 0.652D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.685D-01 0.273D+00 0.273D+00-0.139D+00-0.617D+00-0.578D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.101D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.241D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.717D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.416D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.601D-02-0.119D-01-0.474D-02 0.461D-01 0.326D-01 0.652D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.685D-01 0.273D+00 0.273D+00-0.139D+00-0.617D+00-0.578D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.101D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.74D-03 MaxDP=5.20D-01 DE= 8.99D-03 OVMax= 4.54D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  22  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.03D-03    CP:  9.07D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.58036629577     Delta-E=       -0.013951489407 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.73D-03 at cycle  22 NSaved=  14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=14 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.814D-02-0.129D-01-0.344D-02 0.550D-01 0.583D-01 0.638D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.419D+00 0.219D+00 0.705D+00-0.506D+00-0.720D+00-0.397D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.138D+01 0.275D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.267D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.685D-03 0.678D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.551D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.813D-02-0.128D-01-0.343D-02 0.549D-01 0.582D-01 0.637D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.418D+00 0.219D+00 0.704D+00-0.506D+00-0.719D+00-0.396D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.138D+01 0.274D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=4.08D-03 MaxDP=1.22D+00 DE=-1.40D-02 OVMax= 1.24D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  23  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  3.74D-04    CP:  6.87D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.60456264666     Delta-E=       -0.024196350891 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 2.70D-03 at cycle  23 NSaved=  15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=15 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 2.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-03 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did     3 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.728D-02-0.106D-01-0.296D-02 0.498D-01 0.569D-01 0.561D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.467D+00 0.181D+00 0.686D+00-0.976D+00 0.105D+01-0.580D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.102D+01 0.301D+01 0.704D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.152D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.735D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.113D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.726D-02-0.105D-01-0.295D-02 0.498D-01 0.568D-01 0.560D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.466D+00 0.182D+00 0.685D+00-0.974D+00 0.105D+01-0.579D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.102D+01 0.301D+01 0.703D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.27D-03 MaxDP=3.82D-01 DE=-2.42D-02 OVMax= 3.69D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  24  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.82D-04    CP:  7.55D-01  2.60D+00  2.23D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59965379583     Delta-E=        0.004908850826 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.21D-03 at cycle  24 NSaved=  16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=16 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-03 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.790D-02-0.116D-01-0.249D-02 0.530D-01 0.512D-01 0.590D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.413D+00 0.202D+00 0.697D+00-0.792D+00 0.359D+00-0.509D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.116D+01 0.308D+01 0.665D+00-0.361D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.164D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.751D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.849D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.790D-02-0.116D-01-0.249D-02 0.530D-01 0.512D-01 0.590D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.413D+00 0.202D+00 0.697D+00-0.792D+00 0.359D+00-0.509D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.116D+01 0.308D+01 0.665D+00-0.361D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=3.68D-04 MaxDP=1.05D-01 DE= 4.91D-03 OVMax= 1.34D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  25  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  1.10D-05    CP:  7.75D-01  2.39D+00  1.67D-01  7.14D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59731062062     Delta-E=        0.002343175207 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.44D-03 at cycle  25 NSaved=  17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=17 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did    29 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.924D-02-0.134D-01-0.746D-03 0.590D-01 0.537D-01 0.569D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.421D+00 0.184D+00 0.797D+00-0.108D+01 0.122D+01-0.698D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.110D+01 0.394D+01 0.126D+01-0.281D+01 0.230D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.178D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.744D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.771D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.924D-02-0.134D-01-0.746D-03 0.590D-01 0.537D-01 0.569D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.421D+00 0.184D+00 0.797D+00-0.108D+01 0.122D+01-0.698D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.110D+01 0.394D+01 0.126D+01-0.281D+01 0.230D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.90D-03 MaxDP=5.61D-01 DE= 2.34D-03 OVMax= 5.62D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  26  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  3.89D-05    CP:  8.77D-01  1.31D+00  7.56D-02  4.49D-01  4.40D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.58544114353     Delta-E=        0.011869477095 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.37D-03 at cycle  26 NSaved=  18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=18 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did    27 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.947D-02-0.139D-01-0.516D-03 0.600D-01 0.581D-01 0.566D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.446D+00 0.177D+00 0.837D+00-0.114D+01 0.130D+01-0.745D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.110D+01 0.416D+01 0.140D+01-0.327D+01 0.257D+01 0.213D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.730D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.561D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.947D-02-0.139D-01-0.516D-03 0.600D-01 0.581D-01 0.566D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.446D+00 0.177D+00 0.837D+00-0.114D+01 0.130D+01-0.745D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.110D+01 0.416D+01 0.140D+01-0.327D+01 0.257D+01 0.213D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=9.06D-05 MaxDP=2.87D-02 DE= 1.19D-02 OVMax= 2.23D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  27  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  3.08D-06    CP:  8.72D-01  1.36D+00  7.40D-02  4.20D-01  1.10D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.02D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.58597598131     Delta-E=       -0.000534837778 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.33D-03 at cycle  27 NSaved=  19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=19 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.904D-02-0.132D-01-0.435D-03 0.578D-01 0.580D-01 0.557D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.448D+00 0.175D+00 0.817D+00-0.116D+01 0.147D+01-0.757D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.101D+01 0.406D+01 0.143D+01-0.305D+01 0.223D+01-0.135D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.183D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.158D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.732D-03 0.731D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.107D+00 0.868D-03 0.106D-02 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.948D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.902D-02-0.132D-01-0.435D-03 0.577D-01 0.579D-01 0.556D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.447D+00 0.176D+00 0.816D+00-0.116D+01 0.147D+01-0.756D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.101D+01 0.405D+01 0.143D+01-0.304D+01 0.223D+01-0.135D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.183D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=6.04D-04 MaxDP=1.82D-01 DE=-5.35D-04 OVMax= 1.78D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  28  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.85D-06    CP:  8.40D-01  1.71D+00  1.07D-01  5.48D-01  1.99D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.08D+00  9.44D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59017950323     Delta-E=       -0.004203521923 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 4.02D-03 at cycle  28 NSaved=  20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=20 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 4.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration: -0.461D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.808D-02-0.113D-01-0.592D-03 0.529D-01 0.487D-01 0.536D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.401D+00 0.180D+00 0.680D+00-0.120D+01 0.209D+01-0.733D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.823D+00 0.364D+01 0.131D+01-0.245D+01 0.182D+01-0.308D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.223D+01 0.127D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.203D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.735D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.624D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.808D-02-0.113D-01-0.592D-03 0.529D-01 0.487D-01 0.536D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.401D+00 0.180D+00 0.680D+00-0.120D+01 0.209D+01-0.733D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.823D+00 0.364D+01 0.131D+01-0.245D+01 0.182D+01-0.308D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.223D+01 0.127D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=2.38D-04 MaxDP=6.97D-02 DE=-4.20D-03 OVMax= 8.92D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  29  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.60D-06    CP:  8.27D-01  1.84D+00  1.52D-01  8.07D-01  1.75D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  1.43D+00 -1.30D+00  2.79D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59219769309     Delta-E=       -0.002018189864 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.86D-03 at cycle  29 NSaved=  20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=20 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.868D-02-0.137D-01-0.240D-02 0.583D-01 0.253D-01 0.691D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.138D+00 0.286D+00 0.499D+00-0.179D+01-0.142D+01 0.142D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.211D+01-0.932D-01-0.487D+00-0.126D+00-0.189D+01 0.131D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.448D+00-0.156D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.156D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.380D-03 0.732D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.107D+00 0.114D-02 0.169D-02 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.890D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.867D-02-0.136D-01-0.239D-02 0.582D-01 0.253D-01 0.690D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.138D+00 0.287D+00 0.499D+00-0.178D+01-0.142D+01 0.141D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.211D+01-0.929D-01-0.486D+00-0.126D+00-0.189D+01 0.131D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.448D+00-0.156D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=4.98D-04 MaxDP=1.40D-01 DE=-2.02D-03 OVMax= 7.79D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  30  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  2.83D-05    CP:  8.03D-01  2.10D+00  2.99D-02 -1.37D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP: -6.78D-01  3.00D+00 -3.58D-01 -3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59274361720     Delta-E=       -0.000545924107 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.85D-03 at cycle  30 NSaved=  20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=20 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration:  0.421D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.749D-02-0.117D-01-0.104D-02 0.509D-01 0.987D-02 0.640D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.118D-01 0.297D+00-0.503D-01-0.169D+01 0.837D+00 0.125D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.119D+01 0.449D+01-0.417D+01-0.569D+01 0.483D+01 0.101D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.440D+00 0.175D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.200D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.734D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.660D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.749D-02-0.117D-01-0.104D-02 0.509D-01 0.987D-02 0.640D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.118D-01 0.297D+00-0.503D-01-0.169D+01 0.837D+00 0.125D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.119D+01 0.449D+01-0.417D+01-0.569D+01 0.483D+01 0.101D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.440D+00 0.175D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=1.08D-03 MaxDP=3.16D-01 DE=-5.46D-04 OVMax= 3.84D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  31  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  3.97D-06    CP:  7.45D-01  2.71D+00  1.80D-01  5.86D-01  3.00D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP: -6.09D-01 -5.72D-02  9.10D-01 -1.74D+00  6.17D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59989980345     Delta-E=       -0.007156186255 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.20D-03 at cycle  31 NSaved=  20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=20 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-03 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.795D-02-0.130D-01-0.598D-03 0.526D-01 0.143D-01 0.642D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.291D+00-0.913D-01-0.170D+01 0.852D+00 0.119D+01-0.171D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.531D+01-0.553D+01-0.744D+01 0.850D+01-0.888D+00-0.158D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.139D+01 0.172D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.153D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.734D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.111D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.151D-02 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.329D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.794D-02-0.130D-01-0.597D-03 0.525D-01 0.142D-01 0.642D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.292D+00-0.912D-01-0.170D+01 0.851D+00 0.118D+01-0.171D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.530D+01-0.553D+01-0.742D+01 0.849D+01-0.887D+00-0.158D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.139D+01 0.172D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=8.80D-04 MaxDP=2.63D-01 DE=-7.16D-03 OVMax= 2.75D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">Cycle  32  Pass 1  IDiag  1:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSU=  6.13D-06    CP:  7.92D-01  2.21D+00  1.16D-01  4.13D-01  2.75D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP: -2.01D-01 -2.06D+00  2.17D-01 -3.00D+00  4.82D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">CP:  2.84D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">E= -3997.59511839272     Delta-E=        0.004781410737 Rises=F Damp=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">DIIS: error= 3.64D-03 at cycle  32 NSaved=  20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NSaved=20 IEnMin= 6 EnMin= -3997.61403089638     IErMin= 6 ErrMin= 1.61D-04</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">ErrMax= 3.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 5.29D-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">EnCoef did   100 forward-backward iterations</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Rare condition: small coef for last iteration: -0.838D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.971D-02-0.161D-01 0.135D-02 0.621D-01 0.162D-01 0.644D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com:  0.292D+00-0.301D+01 0.912D+00 0.208D+01-0.553D+00 0.410D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.269D+01 0.191D+01-0.183D+01-0.162D+01 0.240D+00 0.416D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-Com: -0.120D+01-0.248D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.189D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.740D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff-En:   0.000D+00 0.714D-01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.971D-02-0.161D-01 0.135D-02 0.621D-01 0.162D-01 0.644D+00</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:      0.292D+00-0.301D+01 0.912D+00 0.208D+01-0.553D+00 0.410D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.269D+01 0.191D+01-0.183D+01-0.162D+01 0.240D+00 0.416D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Coeff:     -0.120D+01-0.248D+01</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Gap=     0.002 Goal=   None    Shift=    0.000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">RMSDP=2.07D-03 MaxDP=6.23D-01 DE= 4.78D-03 OVMax= 6.25D-02</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                     <scalar dataType="xsd:string" dictRef="g:l502">&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt; Convergence criterion not met.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l508">
                  <array dataType="xsd:double" dictRef="cc:eener" size="8">-3997.58056082831 -3997.61200947949 -3997.61355085484 -3997.61406555253 -3997.61427422561 -3997.61455037641 -3997.61455879862 -3997.61455888559</array>
                  <array dataType="xsd:double" dictRef="g:l508.deltaee" size="7">-0.031448651189 -0.001541375346 -0.000514697686 -0.000208673080 -0.000276150802 -0.000008422214 -0.000000086966</array>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3997.61455889</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    76.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     77 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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111101110110111011011101111101111111111011000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=00111111101111111011111110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">36698 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    8589934592 using IRadAn=       4.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 730000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   183 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  0 Test12= 2.42D-13 1.00D-09 XBig12= 3.37D+04 1.16D+02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  1 Test12= 2.42D-13 1.00D-09 XBig12= 3.86D+03 1.73D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 2.42D-13 1.00D-09 XBig12= 9.94D+01 1.17D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 2.42D-13 1.00D-09 XBig12= 1.17D+00 1.78D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 2.42D-13 1.00D-09 XBig12= 7.03D-03 1.50D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  5 Test12= 2.42D-13 1.00D-09 XBig12= 1.95D-05 5.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">137 vectors produced by pass  6 Test12= 2.42D-13 1.00D-09 XBig12= 3.96D-08 1.51D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass  7 Test12= 2.42D-13 1.00D-09 XBig12= 7.10D-11 7.15D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.42D-13 1.00D-09 XBig12= 1.31D-13 3.08D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 2.42D-13 1.00D-09 XBig12= 2.79D-16 1.63D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.13D-13</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1251 with   183 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000     1678.84 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">766.738 -152.930 1144.215 -395.267 912.423 3125.565</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">751.717 -142.435 1285.696 -506.984 2094.416 8812.995</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1041759.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep 14 19:49:57 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="180">-18.91086 -18.80505 -18.78873 -18.78056 -18.75833 -18.75172 -18.75084 -18.73940 -18.73098 -18.72570 -18.72516 -18.71645 -18.71376 -18.70041 -18.69878 -18.69806 -18.69651 -18.69561 -18.69487 -18.69250 -18.67749 -18.67544 -12.84556 -10.19155 -10.19106 -10.19085 -10.01252 -9.96417 -9.91636 -9.90046 -9.89929 -9.88837 -9.88728 -9.88576 -9.88096 -9.84166 -9.82400 -9.79673 -9.78864 -6.29043 -6.26999 -6.23283 -4.45412 -4.45295 -4.45047 -4.43412 -4.43222 -4.42988 -4.39765 -4.39377 -4.39338 -2.66313 -1.40935 -1.40925 -1.40886 -1.02285 -0.81341 -0.73065 -0.69521 -0.68949 -0.68796 -0.65892 -0.65786 -0.65520 -0.65474 -0.64684 -0.63093 -0.62679 -0.60915 -0.59564 -0.59464 -0.58666 -0.57879 -0.56979 -0.56735 -0.56542 -0.55153 -0.54693 -0.53823 -0.45785 -0.42833 -0.42211 -0.39390 -0.39198 -0.38964 -0.38305 -0.38124 -0.35372 -0.34740 -0.31303 -0.30053 -0.29289 -0.27015 -0.25661 -0.23720 -0.21233 -0.20072 -0.19015 -0.18521 -0.18298 -0.17560 -0.16828 -0.16750 -0.16422 -0.15753 -0.13853 -0.13648 -0.13620 -0.12882 -0.12733 -0.12359 -0.12047 -0.11279 -0.10845 -0.10488 -0.10299 -0.10188 -0.09705 -0.09451 -0.08995 -0.08627 -0.07917 -0.07411 -0.07177 -0.07124 -0.07096 -0.06506 -0.06455 -0.06329 -0.06288 -0.05917 -0.05609 -0.05390 -0.04987 -0.04488 -0.03728 -0.03544 -0.03136 -0.02837 -0.02390 -0.01943 -0.01642 -0.01561 -0.01300 -0.00812 -0.00496 0.00433 0.00867 0.01204 0.01492 0.01706 0.02561 0.02697 0.03161 0.03814 0.03840 0.04086 0.05176 0.05672 0.05998 0.06639 0.06751 0.07041 0.07388 0.07904 0.08519 0.08617 0.08996 0.09065 0.10185 0.10317 0.10597 0.11136 0.11296 0.11504 0.11942 0.12499 0.13183 0.13358 0.13634</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="76">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="76">O H H O H H O H H C C O O H H H C C O O H H H C C O O H H H P P P C O O O O O O O O O O H H H Mg H H H C H C H H H O H C H C H H H O H C H C H H H O H K</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="76">-0.612101 0.350490 0.247731 -0.495892 0.244647 0.377981 -0.751860 0.461498 0.291403 -0.037843 0.309761 -0.610763 -0.638132 -0.000391 0.023815 0.083213 -0.394583 0.681684 -0.574972 -0.618669 0.109182 0.080953 0.041635 -0.178501 0.358913 -0.723649 -0.650169 0.031145 0.169176 0.097754 1.471728 1.688262 1.004228 -0.019519 -0.546877 -0.886393 -0.708346 -0.822058 -0.696269 -0.848273 -0.779333 -0.604304 -0.569743 -0.533006 0.065181 0.093874 0.130961 0.277776 0.057695 0.052112 0.051823 0.146320 0.064338 -0.343351 0.068540 0.121084 0.059619 -0.388829 0.238276 0.051364 0.023131 -0.235411 0.183449 0.037695 -0.008605 -0.466635 0.317187 0.147678 0.035633 -0.380285 0.129560 0.073021 0.061690 -0.515988 0.359558 0.667984</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-4.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.48651911e+02 -2.95907119e+02 -6.00715220e+02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.66737501e+02 -1.52930112e+02 1.14421496e+03 -3.95267202e+02 9.12423479e+02 3.12556519e+03</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.freq.chunkx"
                          dictRef="cc:vibrations"
                          id="default">
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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